ERC FUNDED PROJECTS

Climate change and the decreasing availability of fossil fuels require society to move towards sustainable and renewable resources. 2DNanoCaps will focus on electrochemical energy storage, specifically supercapacitors. In terms of performance supercapacitors fill up the gap between batteries and the classical capacitors. Whereas batteries possess a high energy density but low power density, supercapacitors possess high power density but low energy density. Efforts are currently dedicated to move supercapacitors towards high energy density and high power density performance. Improvements have been achieved in the last few years due to the use of new electrode nanomaterials and the design of new hybrid faradic/capacitive systems. We recognize, however, that we are reaching a newer limit beyond which we will only see small incremental improvements. The main reason for this being the intrinsic difficulty in handling and processing materials at the nano-scale and the lack of communication across different scientific disciplines. I plan to use a multidisciplinary approach, where novel nanomaterials, existing knowledge on nano-scale processing and established expertise in device fabrication and testing will be brought together to focus on creating more efficient supercapacitor technologies. 2DNanoCaps will exploit liquid phase exfoliated two-dimensional nanomaterials such as transition metal oxides, layered metal chalcogenides and graphene as electrode materials. Electrodes will be ultra-thin (capacitance and thickness of the electrodes are inversely proportional), conductive, with high dielectric constants. Intercalation of ions between the assembled 2D flakes will be also achievable, providing pseudo-capacitance. The research here proposed will be initially based on fundamental laboratory studies, recognising that this holds the key to achieving step-change in supercapacitors, but also includes scaling-up and hybridisation as final objectives.

1 501 296 €

Start date: 2011-10-01, End date: 2016-09-30

The paradigm of the structure-function relationship in proteins is outdated. Biological macromolecules and supramolecular assemblies are highly dynamic objects. Evidence that their motions are of utmost importance to their functions is regularly identified. The understanding of the physical chemistry of biological processes at an atomic level has to rely not only on the description of structure but also on the characterization of molecular motions. The investigation of protein motions will be undertaken with a very innovative methodological approach in nuclear magnetic resonance relaxation. In order to widen the ranges of frequencies at which local motions in proteins are probed, we will first use and develop new techniques for a prototype shuttle system for the measurement of relaxation at low fields on a high-field NMR spectrometer. Second, we will develop a novel system: a set of low-field NMR spectrometers designed as accessories for high-field spectrometers. Used in conjunction with the shuttle, this system will offer (i) the sensitivity and resolution (i.e. atomic level information) of a high-field spectrometer (ii) the access to low fields of a relaxometer and (iii) the ability to measure a wide variety of relaxation rates with high accuracy. This system will benefit from the latest technology in homogeneous permanent magnet development to allow a control of spin systems identical to that of a high-resolution probe. This new apparatus will open the way to the use of NMR relaxation at low fields for the refinement of protein motions at an atomic scale. Applications of this novel approach will focus on the bright side of protein dynamics: (i) the largely unexplored dynamics of intrinsically disordered proteins, and (ii) domain motions in large proteins. In both cases, we will investigate a series of diverse protein systems with implications in development, cancer and immunity.

1 462 080 €

Start date: 2012-01-01, End date: 2017-12-31

At the end of their life, stars spread their inner material into the diffuse interstellar medium. This diffuse medium gets locally denser and form dark clouds (also called dense or molecular clouds) whose innermost part is shielded from the external UV field by the dust, allowing for molecules to grow and get more complex. Gravitational collapse occurs inside these dense clouds, forming protostars and their surrounding disks, and eventually planetary systems like (or unlike) our solar system. The formation and evolution of molecules, minerals, ices and organics from the diffuse medium to planetary bodies, their alteration or preservation throughout this cosmic chemical history set the initial conditions for building planets, atmospheres and possibly the first bricks of life. The current view of interstellar chemistry is based on fragmental works on key steps of the sequence that are observed. The objective of this proposal is to follow the fractionation of the elements between the gas-phase and the interstellar grains, from the most diffuse medium to protoplanetary disks, in order to constrain the chemical composition of the material in which planets are formed. The potential outcome of this project is to get a consistent and more accurate description of the chemical evolution of interstellar matter. To achieve this objective, I will improve our chemical model by adding new processes on grain surfaces relevant under the diffuse medium conditions. This upgraded gas-grain model will be coupled to 3D dynamical models of the formation of dense clouds from diffuse medium and of protoplanetary disks from dense clouds. The computed chemical composition will also be used with 3D radiative transfer codes to study the chemical tracers of the physics of protoplanetary disk formation. The robustness of the model predictions will be studied with sensitivity analyses. Finally, model results will be confronted to observations to address some of the current challenges.

1 166 231 €

Start date: 2013-09-01, End date: 2018-08-31

What is responsible for the emergence of homochirality, the almost exclusive use of one enantiomer over its mirror image? And what led to the evolution of life’s homochiral biopolymers, DNA/RNA, proteins and lipids, where all the constituent monomers exhibit the same handedness? Based on in-situ observations and laboratory studies, we propose that this handedness occurs when chiral biomolecules are synthesized asymmetrically through interaction with circularly polarized photons in interstellar space. The ultimate goal of this project will be to demonstrate how the diverse set of heterogeneous enantioenriched molecules, available from meteoritic impact, assembles into homochiral pre-biopolymers, by simulating the evolutionary stages on early Earth. My recent research has shown that the central chiral unit of RNA, ribose, forms readily under simulated comet conditions and this has provided valuable new insights into the accessibility of precursors of genetic material in interstellar environments. The significance of this project arises due to the current lack of experimental demonstration that amino acids, sugars and lipids can simultaneously and asymmetrically be synthesized by a universal physical selection process. A synergistic methodology will be developed to build a unified theory for the origin of all chiral biological building blocks and their assembly into homochiral supramolecular entities. For the first time, advanced analyses of astrophysical-relevant samples, asymmetric photochemistry triggered by circularly polarized synchrotron and laser sources, and chiral amplification due to polymerization processes will be combined. Intermediates and autocatalytic reaction kinetics will be monitored and supported by quantum calculations to understand the underlying processes. A unified theory on the asymmetric formation and self-assembly of life’s biopolymers is groundbreaking and will impact the whole conceptual foundation of the origin of life.

1 500 000 €

Start date: 2019-04-01, End date: 2024-03-31

The emergence of life is one of the most fascinating and yet largely unsolved questions in the natural sciences, and thus a significant challenge for scientists from many disciplines. There is growing evidence that ribonucleic acid (RNA) polymers, which are capable of genetic information storage and self-catalysis, were involved in the early forms of life. But despite recent progress, RNA synthesis without biological machineries is very challenging. The current project aims at understanding how to synthesize RNA in abiotic conditions. I will solve problems associated with three critical aspects of RNA formation that I will rationalize at a molecular level: (i) accumulation of precursors, (ii) formation of a chemical bond between RNA monomers, and (iii) tolerance for alternative backbone sugars or linkages. Because I will study problems ranging from the formation of chemical bonds up to the stability of large biopolymers, I propose an original computational multi-scale approach combining techniques that range from quantum calculations to large-scale all-atom simulations, employed together with efficient enhanced-sampling algorithms, forcefield improvement, cutting-edge analysis methods and model development. My objectives are the following: 1 • To explain why the poorly-understood thermally-driven process of thermophoresis can contribute to the accumulation of dilute precursors. 2 • To understand why linking RNA monomers with phosphoester bonds is so difficult, to understand the molecular mechanism of possible catalysts and to suggest key improvements. 3 • To rationalize the molecular basis for RNA tolerance for alternative backbone sugars or linkages that have probably been incorporated in abiotic conditions. This unique in-silico laboratory setup should significantly impact our comprehension of life’s origin by overcoming major obstacles to RNA abiotic formation, and in addition will reveal significant orthogonal outcomes for (bio)technological applications.

1 497 031 €

Start date: 2018-02-01, End date: 2023-01-31

The main objective of this research project is to contribute at bridging the gap between the two main branches of financial theory, namely corporate finance and asset pricing. It is motivated by the conviction that these two aspects of financial activity should and can be analyzed within a unified framework. This research will borrow from these two approaches in order to construct theoretical models that allow one to analyze the design and issuance of financial securities, as well as the dynamics of their valuations. Unlike asset pricing, which takes as given the price of the fundamentals, the goal is to derive security price processes from a precise description of firm’s operations and internal frictions. Regarding the latter, and in line with traditional corporate finance theory, the analysis will emphasize the role of agency costs within the firm for the design of its securities. But the analysis will be pushed one step further by studying the impact of these agency costs on key financial variables such as stock and bond prices, leverage, book-to-market ratios, default risk, or the holding of liquidities by firms. One of the contributions of this research project is to show how these variables are interrelated when firms and investors agree upon optimal financial arrangements. The final objective is to derive a rich set of testable asset pricing implications that would eventually be brought to the data.

1 000 000 €

Start date: 2008-11-01, End date: 2014-10-31

With the recognition that wind energy will become an important contributor to the world’s energy portfolio, several wind farms with a capacity of over 1 gigawatt are in planning phase. In the past, engineering of wind farms focused on a bottom-up approach, in which atmospheric wind availability was considered to be fixed by climate and weather. However, farms of gigawatt size slow down the Atmospheric Boundary Layer (ABL) as a whole, reducing the availability of wind at turbine hub height. In Denmark’s large off-shore farms, this leads to underperformance of turbines which can reach levels of 40%–50% compared to the same turbine in a lone-standing case. For large wind farms, the vertical structure and turbulence physics of the flow in the ABL become crucial ingredients in their design and operation. This introduces a new set of scientific challenges related to the design and control of large wind farms. The major ambition of the present research proposal is to employ optimal control techniques to control the interaction between large wind farms and the ABL, and optimize overall farm-power extraction. Individual turbines are used as flow actuators by dynamically pitching their blades using time scales ranging between 10 to 500 seconds. The application of such control efforts on the atmospheric boundary layer has never been attempted before, and introduces flow control on a physical scale which is currently unprecedented. The PI possesses a unique combination of expertise and tools enabling these developments: efficient parallel large-eddy simulations of wind farms, multi-scale turbine modeling, and gradient-based optimization in large optimization-parameter spaces using adjoint formulations. To ensure a maximum impact on the wind-engineering field, the project aims at optimal control, experimental wind-tunnel validation, and at including multi-disciplinary aspects, related to structural mechanics, power quality, and controller design.

1 499 241 €

Start date: 2012-10-01, End date: 2017-09-30

Aeroelastic instabilities are at the origin of large deformations of structures and are limiting the capacities of products in various industrial branches such as aeronautics, marine industry, or wind electricity production. If suppressing aeroelastic instabilities is an ultimate goal, a paradigm shift in the technological development is to take advantage of these instabilities to achieve others objectives, as reducing the drag of these flexible structures. The ground-breaking challenges addressed in this project are to design fundamentally new theoretical methodologies for (i) describing mathematically aeroelastic instabilities, (ii) suppressing them and (iii) using them to reduce mean drag of structures at a low energetic cost. To that aim, two types of aeroelastic phenomena will be specifically studied: the flutter, which arises as a result of an unstable coupling instability between two stable dynamics, that of the structures and that the flow, and vortex-induced vibrations which appear when the fluid dynamics is unstable. An aeroelastic global stability analysis will be first developed and applied to problems of increasing complexity, starting from two-dimensional free-vibrating rigid structures and progressing towards three-dimensional free-deforming elastic structures. The control of these aeroelastic instabilities will be then addressed with two different objectives: their suppression or their use for flow control. A theoretical passive control methodology will be established for suppressing linear aeroelastic instabilities, and extended to high Reynolds number flows and experimental configurations. New perturbation methods for solving strongly nonlinear problems and adjoint-based control algorithm will allow to use these aeroelastic instabilities for drag reduction. This project will allow innovative control solutions to emerge, not only in flutter or vortex-induced vibrations problems, but also in a much broader class of fluid-structure problems.

1 377 290 €

Start date: 2015-07-01, End date: 2020-06-30

This proposal is for an exploratory study into a radical new approach to the problem of orthopaedic implant loosening. Such loosening commonly occurs because the joint between the implant and the surrounding bone is insufficiently strong and durable. It is a serious problem both for implants cemented to the bone and for those dependent on bone in-growth into a rough/porous implant surface. In the latter case, the main problem is commonly that bone in-growth is insufficiently rapid or deep for a strong bond to be established. The idea proposed in this work is that the implant should have a highly porous surface layer, made by bonding ferromagnetic fibres together, into which bone tissue growth would occur. During the post-operative period, application of a magnetic field will cause the fibre network to deform elastically, as individual fibres tend to align with the field. This will impose strains on the bone tissue as it grows into the fibre network. Such mechanical deformation is known to be highly beneficial in promoting bone growth, providing the associated strain lies in a certain range (~0.1%). Preliminary work, involving both model development and experimental studies on the effect of magnetic fields on fibre networks, has suggested that beneficial therapeutic effects can be induced using field strengths no greater than those already employed for diagnostic purposes. A comprehensive 5-year, highly inter-disciplinary programme is planned, encompassing processing, network architecture characterisation, magneto-mechanical response investigations, various modelling activities and systematic in vitro experimentation to establish whether magneto-mechanical Actuation of Ferromagnetic Fibre Networks shows promise as a new therapeutic approach to improve implant longevity.

1 442 756 €

Start date: 2010-01-01, End date: 2015-11-30

Rates of domestic violence and the relative risk of premature death for women are higher in sub-Saharan Africa than in any other region. Yet we know remarkably little about the economic forces, incentives and constraints that drive discrimination against women in this region, making it hard to identify policy levers to address the problem. This project will help fill this gap. I will investigate gender discrimination from two complementary perspectives. First, through the lens of economic history, I will investigate the forces driving trends in women’s relative well-being since slavery. To quantify the evolution of well-being of sub-Saharan women relative to men, I will use three types of historical data: anthropometric indicators (relative height), vital statistics (to compute numbers of missing women), and outcomes of formal and informal family law disputes. I will then investigate how major economic developments and changes in family laws differentially affected women’s welfare across ethnic groups with different norms on women’s roles and rights. Second, using intra-household economic models, I will provide new insights into domestic violence and gender bias in access to crucial resources in present-day Africa. I will develop a new household model that incorporates gender identity and endogenous outside options to explore the relationship between women’s empowerment and the use of violence. Using the notion of strategic delegation, I will propose a new rationale for the separation of budgets often observed in African households and generate predictions of how improvements in women’s outside options affect welfare. Finally, with first hand data, I will investigate intra-household differences in nutrition and work effort in times of food shortage from the points of view of efficiency and equity. I will use activity trackers as an innovative means of collecting high quality data on work effort and thus overcome data limitations restricting the existing literature

1 499 313 €

Start date: 2018-08-01, End date: 2023-07-31

This proposal aims to develop a generic synthesis approach for core-shell nanoparticles by unravelling the relevant mechanisms. Core-shell nanoparticles have high potential in heterogeneous catalysis, energy storage, and medical applications. However, on a fundamental level there is currently a poor understanding of how to produce such nanostructured particles in a controllable and scalable manner. The main barriers to achieving this goal are understanding how nanoparticles agglomerate to loose dynamic clusters and controlling the agglomeration process in gas flows during coating, such that uniform coatings can be made. This is very challenging because of the two-way coupling between agglomeration and coating. During the coating we change the particle surfaces and thus the way the particles stick together. Correspondingly, the stickiness of particles determines how easy reactants can reach the surface. Innovatively the project will be the first systematic study into this multi-scale phenomenon with investigations at all relevant length scales. Current synthesis approaches – mostly carried out in the liquid phase – are typically developed case by case. I will coat nanoparticles in the gas phase with atomic layer deposition (ALD): a technique from the semi-conductor industry that can deposit a wide range of materials. ALD applied to flat substrates offers excellent control over layer thickness. I will investigate the modification of single particle surfaces, particle-particle interaction, the structure of agglomerates, and the flow behaviour of large number of agglomerates. To this end, I will apply a multidisciplinary approach, combining disciplines as physical chemistry, fluid dynamics, and reaction engineering.

1 409 952 €

Start date: 2011-12-01, End date: 2016-11-30

In most European countries social insurance programs, like welfare, unemployment insurance and disability insurance are characterized by low reemployment rates. Therefore, governments spend huge amounts of money on active labour market programs, which should help individuals in finding work. Recent surveys indicate that programs which aim at intensifying job search behaviour are much more effective than schooling programs for improving human capital. A second conclusion from these surveys is that despite the size of the spendings on these programs, evidence on its effectiveness is limited. This research proposal aims at developing an economic framework that will be used to evaluate the effectiveness of popular programs like offering reemployment bonuses, fraud detection, workfare and job search monitoring. The main innovation is that I will combine economic theory with recently developed econometric techniques and detailed administrative data sets, which have not been explored before. While most of the literature only focuses on short-term outcomes, the available data allow me to also consider the long-term effectiveness of programs. The key advantage of an economic model is that I can compare the effectiveness of the different programs, consider modifications of programs and combinations of programs. Furthermore, using an economic model I can construct profiling measures to improve the targeting of programs to subsamples of the population. This is particularly relevant if the effectiveness of programs differs between individuals or depends on the moment in time the program is offered. Therefore, the results from this research will not only be of scientific interest, but will also be of great value to policymakers.

550 000 €

Start date: 2008-07-01, End date: 2013-06-30

ALUFIX proposes an original strategy for the development of aluminium-based materials involving damage mitigation and extrinsic self-healing concepts exploiting the new opportunities of the solid-state friction stir process. Friction stir processing locally extrudes and drags material from the front to the back and around the tool pin. It involves short duration at moderate temperatures (typically 80% of the melting temperature), fast cooling rates and large plastic deformations leading to far out-of-equilibrium microstructures. The idea is that commercial aluminium alloys can be locally improved and healed in regions of stress concentration where damage is likely to occur. Self-healing in metal-based materials is still in its infancy and existing strategies can hardly be extended to applications. Friction stir processing can enhance the damage and fatigue resistance of aluminium alloys by microstructure homogenisation and refinement. In parallel, friction stir processing can be used to integrate secondary phases in an aluminium matrix. In the ALUFIX project, healing phases will thus be integrated in aluminium in addition to refining and homogenising the microstructure. The “local stress management strategy” favours crack closure and crack deviation at the sub-millimetre scale thanks to a controlled residual stress field. The “transient liquid healing agent” strategy involves the in-situ generation of an out-of-equilibrium compositionally graded microstructure at the aluminium/healing agent interface capable of liquid-phase healing after a thermal treatment. Along the road, a variety of new scientific questions concerning the damage mechanisms will have to be addressed.

1 497 447 €

Start date: 2017-01-01, End date: 2021-12-31

The goal of crystal engineering is the design of functional crystalline materials in which the arrangement of basic structural building blocks imparts desired properties. The engineering of organic molecular crystals has, to date, relied largely on empirical rules governing the intermolecular association of functional groups in the solid state. However, many materials properties depend intricately on the complete crystal structure, i.e. the unit cell, space group and atomic positions, which cannot be predicted solely using such rules. Therefore, the development of computational methods for crystal structure prediction (CSP) from first principles has been a goal of computational chemistry that could significantly accelerate the design of new materials. It is only recently that the necessary advances in the modelling of intermolecular interactions and developments in algorithms for identifying all relevant crystal structures have come together to provide predictive methods that are becoming reliable and affordable on a timescale that could usefully complement an experimental research programme. The principle aim of the proposed work is to establish the use of state-of-the-art crystal structure prediction methods as a means of guiding the discovery and design of novel molecular materials. This research proposal both continues the development of the computational methods for CSP and, by developing a computational framework for screening of potential molecules, develops the application of these methods for materials design. The areas on which we will focus are organic molecular semiconductors with high charge carrier mobilities and, building on our recently published results in Nature [1], the development of porous organic molecular materials. The project will both deliver novel materials, as well as improvements in the reliability of computational methods that will find widespread applications in materials chemistry. [1] Nature 2011, 474, 367-371.

1 499 906 €

Start date: 2012-10-01, End date: 2017-09-30

"During the last decade, a strikingly successful cosmological concordance model has been established. With only six free parameters, nearly all observables, comprising millions of data points, may be fitted with outstanding precision. However, in this beautiful picture a few ""blemishes"" have turned up, apparently not consistent with the standard model: While the model predicts that the universe is isotropic (i.e., looks the same in all directions) and homogeneous (i.e., the statistical properties are the same everywhere), subtle hints of the contrary are now seen. For instance, peculiar preferred directions and correlations are observed in the cosmic microwave background; some studies considering nearby galaxies suggest the existence of anomalous large-scale cosmic flows; a study of distant quasars hints towards unexpected large-scale correlations. All of these reports are individually highly intriguing, and together they hint toward a more complicated and interesting universe than previously imagined -- but none of the reports can be considered decisive. One major obstacle in many cases has been the relatively poor data quality. This is currently about to change, as the next generation of new and far more powerful experiments are coming online. Of special interest to me are Planck, an ESA-funded CMB satellite currently taking data; QUIET, a ground-based CMB polarization experiment located in Chile; and various large-scale structure (LSS) data sets, such as the SDSS and 2dF surveys, and in the future Euclid, a proposed galaxy survey satellite also funded by ESA. By combining the world s best data from both CMB and LSS measurements, I will in the proposed project attempt to settle this question: Is our universe really anisotropic? Or are these recent claims only the results of systematic errors or statistical flukes? If the claims turn out to hold against this tide of new and high-quality data, then cosmology as a whole may need to be re-written."

1 500 000 €

Start date: 2011-01-01, End date: 2015-12-31

The description of high pressure phases or polymorphism of molecular solids represents a significant scientific challenge both for experiment and theory. Theoretical methods that are currently used struggle to describe the tiny energy differences between different phases. It is the aim of this project to develop a scheme that would allow accurate and reliable predictions of the binding energies of molecular solids and of the energy differences between different phases. To reach the required accuracy, we will combine the coupled cluster approach, widely used for reference quality calculations for molecules, with the random phase approximation (RPA) within periodic boundary conditions. As I have recently shown, RPA-based approaches are already some of the most accurate and practically usable methods for the description of extended systems. However, reliability is not only a question of accuracy. Reliable data need to be precise, that is, converged with the numerical parameters so that they are reproducible by other researchers. Reproducibility is already a growing concern in the field. It is likely to become a considerable issue for highly accurate methods as the calculated energies have a stronger dependence on the simulation parameters such as the basis set size. Two main approaches will be explored to assure precision. First, we will develop the so-called asymptotic correction scheme to speed-up the convergence of the correlation energies with the basis set size. Second, we will directly compare the lattice energies from periodic and finite cluster based calculations. Both should yield identical answers, but if and how the agreement can be reached for general system is currently far from being understood for methods such as coupled cluster. Reliable data will allow us to answer some of the open questions regarding the stability of polymorphs and high pressure phases, such as the possibility of existence of high pressure ionic phases of water and ammonia.

924 375 €

Start date: 2018-01-01, End date: 2022-12-31

Modern telescopes like Herschel and ALMA open up a new window into molecular astrophysics to investigate a surprisingly rich chemistry that operates even at low densities and low temperatures. Observations with these instruments have the potential of unraveling key questions of astrobiology, like the accumulation of water and pre-biotic organic molecules on (exo)planets from asteroids and comets. Hand-in-hand with the heightened observational activities comes a strong demand for a thorough understanding of the molecular formation mechanisms. The vast majority of interstellar molecules are formed in ion-neutral reactions that remain efficient even at low temperatures. Unfortunately, the unusual nature of these processes under terrestrial conditions makes their laboratory study extremely difficult. To address these issues, I propose to build a versatile merged beams setup for laboratory studies of ion-neutral collisions at the Cryogenic Storage Ring (CSR), the most ambitious of the next-generation storage devices under development worldwide. With this experimental setup, I will make use of a low-temperature and low-density environment that is ideal to simulate the conditions prevailing in interstellar space. The cryogenic surrounding, in combination with laser-generated ground state atom beams, will allow me to perform precise energy-resolved rate coefficient measurements for reactions between cold molecular ions (like, e.g., H2+, H3+, HCO+, CH2+, CH3+, etc.) and neutral atoms (H, D, C or O) in order to shed light on long-standing problems of astrochemistry and the formation of organic molecules in space. With the large variability of the collision energy (corresponding to 40-40000 K), I will be able to provide data that are crucial for the interpretation of molecular observations in a variety of objects, ranging from cold molecular clouds to warm layers in protoplanetary disks.

1 486 800 €

Start date: 2012-09-01, End date: 2017-11-30

Which molecules are present in the atmosphere of exoplanets? What are their mass, radius and age? Do they have clouds, convection (atmospheric turbulence), fingering convection, or a circulation induced by irradiation? These questions are fundamental in exoplanetology in order to study issues such as planet formation and exoplanet habitability. Yet, the impact of fingering convection and circulation induced by irradiation remain poorly understood: - Fingering convection (triggered by gradients of mean-molecular-weight) has already been suggested to happen in stars (accumulation of heavy elements) and in brown dwarfs and exoplanets (chemical transition e.g. CO/CH4). A large-scale efficient turbulent transport of energy through the fingering instability can reduce the temperature gradient in the atmosphere and explain many observed spectral properties of brown dwarfs and exoplanets. Nonetheless, this large-scale efficiency is not yet characterized and standard approximations (Boussinesq) cannot be used to achieve this goal. - The interaction between atmospheric circulation and the fingering instability is an open question in the case of irradiated exoplanets. Fingering convection can change the location and magnitude of the hot spot induced by irradiation, whereas the hot deep atmosphere induced by irradiation can change the location of the chemical transitions that trigger the fingering instability. This project will characterize the impact of fingering convection in the atmosphere of stars, brown dwarfs, and exoplanets and its interaction with the circulation in the case of irradiated planets. By developing innovative numerical models, we will characterize the reduction of the temperature gradient of the atmosphere induced by the instability and study the impact of the circulation. We will then predict and interpret the mass, radius, and chemical composition of exoplanets that will be observed with future missions such as the James Webb Space Telescope (JWST).

1 500 000 €

Start date: 2018-02-01, End date: 2023-01-31

"The goal of the present proposal is to realize measurements of electronic dynamics in polyatomic molecules with attosecond temporal resolution (1 as = 10^-18s). We propose to study electronic rearrangements following photoexcitation, charge migration in a molecular chain induced by ionization and non-adiabatic multi-electron dynamics in an intense laser field. The grand question addressed by this research is the characterization of electron correlations which control the shape, properties and function of molecules. In all three proposed projects, a time-domain approach appears to be the most suitable since it reduces complex molecular dynamics to the purely electronic dynamics by exploiting the hierarchy of motional time scales. Experimentally, we propose to realize an innovative experimental setup. A few-cycle infrared (IR) pulse will be used to generate attosecond pulses in the extreme-ultraviolet (XUV) by high-harmonic generation. The IR pulse will be separated from the XUV by means of an innovative interferometer. Additionally, it will permit the introduction of a controlled attosecond delay between the two pulses. We propose to use the attosecond pulses as a tool to look inside individual IR- or UV-field cycles to better understand light-matter interactions. Time-resolved pump-probe experiments will be carried out on polyatomic molecules by detecting the energy and angular distribution of photoelectrons in a velocity-map imaging spectrometer. These experiments are expected to provide new insights into the dynamics of multi-electron systems along with new results for the validation and improvement of theoretical models. Multi-electron dynamics is indeed a very complex subject on its own and even more so in the presence of strong laser fields. The proposed experiments directly address theses challenges and are expected to provide new insights that will be beneficial to a wide range of scientific research areas."

1 999 992 €

Start date: 2012-09-01, End date: 2017-08-31

A new generation of galaxy surveys will soon start measuring the spatial distribution of millions of galaxies over a broad range of redshifts, offering an imminent opportunity to discover new physics. A detailed comparison of these measurements with theoretical models of galaxy clustering may reveal a new fundamental particle, a breakdown of General Relativity, or a hint on the nature of cosmic acceleration. Despite a large progress in the analytic treatment of structure formation in recent years, traditional clustering models still suffer from large uncertainties. This limits cosmological analyses to a very restricted range of scales and statistics, which will be one of the main obstacles to reach a comprehensive exploitation of future surveys. Here I propose to develop a novel simulation--based approach to predict galaxy clustering. Combining recent advances in computational cosmology, from cosmological N--body calculations to physically-motivated galaxy formation models, I will develop a unified framework to directly predict the position and velocity of individual dark matter structures and galaxies as function of cosmological and astrophysical parameters. In this formulation, galaxy clustering will be a prediction of a set of physical assumptions in a given cosmological setting. The new theoretical framework will be flexible, accurate and fast: it will provide predictions for any clustering statistic, down to scales 100 times smaller than in state-of-the-art perturbation--theory--based models, and in less than 1 minute of CPU time. These advances will enable major improvements in future cosmological constraints, which will significantly increase the overall power of future surveys maximising our potential to discover new physics.

1 484 240 €

Start date: 2017-09-01, End date: 2022-08-31

Lithium ion batteries offer tremendous potential as an enabling technology for sustainable transportation and development. However, their widespread usage as the energy storage solution for electric mobility and grid-level integration of renewables is impeded by the fact that current state-of-the-art lithium ion batteries have energy densities that are too small, charge- and discharge rates that are too low, and costs that are too high. Highly publicized instances of catastrophic failure of lithium ion batteries raise questions of safety. Understanding the limitations to battery performance and origins of the degradation and failure is highly complex due to the difficulties in studying interrelated processes that take place at different length and time scales in a corrosive environment. In the project, we will (1) develop and implement quantitative methods to study the complex interrelations between structure and electrochemistry occurring at the nano-, micron-, and milli-scales in lithium ion battery active materials and electrodes, (2) conduct systematic experimental studies with our new techniques to understand the origins of performance limitations and to develop design guidelines for achieving high performance and safe batteries, and (3) investigate economically viable engineering solutions based on these guidelines to achieve high performance and safe lithium ion batteries.

1 500 000 €

Start date: 2016-05-01, End date: 2021-04-30

Cooling is essential for food and drinks, medicine, electronics and thermal comfort. Thermal changes due to pressure-driven phase transitions in fluids have long been used in vapour compression systems to achieve continuous refrigeration and air conditioning, but their energy efficiency is relatively low, and the working fluids that are employed harm the environment when released to the atmosphere. More recently, the discovery of large thermal changes due to pressure-driven phase transitions in magnetic solids has led to suggestions for environmentally friendly solid-state cooling applications. However, for this new cooling technology to succeed, it is still necessary to find suitable barocaloric (BC) materials that satisfy the demanding requirements set by applications, namely very large thermal changes in inexpensive materials that occur near room temperature in response to small applied pressures. I aim to develop new BC materials by exploiting phase transitions in non-magnetic solids whose structural and thermal properties are strongly coupled, namely ferroelectric salts, molecular crystals and hybrid materials. These materials are normally made from cheap abundant elements, and display very large latent heats and volume changes at structural phase transitions, which make them ideal candidates to exhibit extremely large BC effects that outperform those observed in state-of-the-art BC magnetic materials, and that match applications. My unique approach combines: i) materials science to identify materials with outstanding BC performance, ii) advanced experimental techniques to explore and exploit these novel materials, iii) materials engineering to create new composite materials with enhanced BC properties, and iv) fabrication of BC devices, using insight gained from modelling of materials and device parameters. If successful, my ambitious strategy will culminate in revolutionary solid-state cooling devices that are environmentally friendly and energy efficient.

1 467 521 €

Start date: 2016-04-01, End date: 2021-03-31

Next generation sequencing (NGS) is revolutionizing all fields of biological research but it fails to extract the full range of information associated with genetic material and is lacking in its ability to resolve variations between genomes. The high degree of genome variation exhibited both on the population level as well as between genetically “identical” cells (even in the same organ) makes genetic and epigenetic analysis on the single cell and single genome level a necessity. Chromosomes may be conceptually represented as a linear one-dimensional barcode. However, in contrast to a traditional binary barcode approach that considers only two possible bits of information (1 & 0), I will use colour and molecular structure to expand the variety of information represented in the barcode. Like colourful beads threaded on a string, where each bead represents a distinct type of observable, I will label each type of genomic information with a different chemical moiety thus expanding the repertoire of information that can be simultaneously measured. A major effort in this proposal is invested in the development of unique chemistries to enable this labelling. I specifically address three types of genomic variation: Variations in genomic layout (including DNA repeats, structural and copy number variations), variations in the patterns of chemical DNA modifications (such as methylation of cytosine bases) and variations in the chromatin composition (including nucleosome and transcription factor distributions). I will use physical extension of long DNA molecules on surfaces and in nanofluidic channels to reveal this information visually in the form of a linear, fluorescent “barcode” that is read-out by advanced imaging techniques. Similarly, DNA molecules will be threaded through a nanopore where the sequential position of “bulky” molecular groups attached to the DNA may be inferred from temporal modulation of an ionic current measured across the pore.

1 627 600 €

Start date: 2013-10-01, End date: 2018-09-30

Planets orbiting both stars of a binary system -circumbinary planets- are challenging our understanding about how planets assemble, and how their orbits subsequently evolve. Long confined to science-fiction, circumbinary planets were confirmed by the Kepler spacecraft, in one of its most spectacular, and impactful result. Despite Kepler’s insights, a lot remains unknown about these planets. Kepler also suffered from intractable biases that the BEBOP project will solve. BEBOP will revolutionise how we detect and study circumbinary planets. Conducting a Doppler survey, we will vastly improve the efficiency of circumbinary planet detection, and remove Kepler’s biases. BEBOP will construct a clearer picture of the circumbinary planet population, and free us from the inherent vagaries, and important costs of space-funding. Thanks to the Doppler method we will study dynamical effects unique to circumbinary planets, estimate their multiplicity, and compute their true occurrence rate. Circumbinary planets are essential objects. Binaries disturbe planet formation. Any similarity, and any difference between the population of circumbinary planets and planets orbiting single stars, will bring novel information about how planets are produced. In addition, circumbinary planets have unique orbital properties that boost their probability to experience transits. BEBOP’s detections will open the door to atmospheric studies of colder worlds than presently available. Based on already discovered systems, and on two successful proofs-of-concept, the BEBOP team will detect 15 circumbinary gas-giants, three times more than Kepler. BEBOP will provide an unambiguous measure of the efficiency of gas-giant formation in circumbinary environments. In addition the BEBOP project comes with an ambitious programme to combine three detection methods (Doppler, transits, and astrometry) in a holistic approach that will bolster investigations into circumbinary planets, and create a lasting legacy.

1 186 313 €

Start date: 2018-11-01, End date: 2023-10-31

The agile and efficient flight of birds shows what flight performance is physically possible, and in theory could be achieved by unmanned air vehicles (UAVs) of the same size. The overall aim of this project is to enhance the performance of small scale UAVs by developing novel technologies inspired by understanding how birds are adapted to interact with airflows. Small UAVs have the potential to dramatically change current practices in many areas such as, search and rescue, surveillance, and environmental monitoring. Currently the utility of these systems is limited by their operational endurance and their inability to operate in strong turbulent winds, especially those that often occur in urban environments. Birds are adapted to be able to fly in these conditions and actually use them to their advantage to minimise their energy output. This project is composed of three tracks which contain elements of technology development, as well as scientific investigation looking at bird flight behaviour and aerodynamics. The first track looks at developing path planning algorithms for UAVs in urban environments based on how birds fly in these areas, by using GPS tracking and computational fluid dynamics alongside trajectory optimization. The second track aims to develop artificial wings with improved gust tolerance inspired by the features of feathered wings. Here, high speed video measurements of birds flying through gusts will be used alongside wind tunnel testing of artificial wings to discover what features of a bird’s wing help to alleviate gusts. The third track develops novel force and flow sensor arrays for autonomous flight control based on the sensor arrays found in flying animals. These arrays will be used to make UAVs with increased agility and robustness. This unique bird inspired approach uses biology to show what is possible, and engineering to find the features that enable this performance and develop them into functional technologies.

1 998 546 €

Start date: 2016-04-01, End date: 2021-03-31

"Nanomaterials such as carbon nanotubes or graphene sheets represent the future of material science, due to their potentially exceptional mechanical properties. One great drawback of all artificial materials, however, is the decrease of strength with increasing toughness, and viceversa. This problem is not encountered in many biological nanomaterials (e.g. spider silk, bone, nacre). Other biological materials display exceptional adhesion or damping properties, and can be self-cleaning or self-healing. The “secret” of biomaterials seems to lie in “hierarchy”: several levels can often be identified (2 in nacre, up to 7 in bone and dentine), from nano- to micro-scale. The idea of this project is to combine Nature and Nanotechnology to design hierarchical composites with tailor made characteristics, optimized with respect to both strength and toughness, as well as materials with strong adhesion/easy detachment, smart damping, self-healing/-cleaning properties or controlled energy dissipation. For example, one possible objective is to design the “world’s toughest composite material”. The potential impact and importance of these goals on materials science, the high-tech industry and ultimately the quality of human life could be considerable. In order to tackle such a challenging design process, the PI proposes to adopt ultimate nanomechanics theoretical tools corroborated by continuum or atomistic simulations, multi-scale numerical parametric simulations and Finite Element optimization procedures, starting from characterization experiments on biological- or nano-materials, from the macroscale to the nanoscale. Results from theoretical, numerical and experimental work packages will be applied to a specific case study in an engineering field of particular interest to demonstrate importance and feasibility, e.g. an airplane wing with a considerably enhanced fatigue resistance and reduced ice-layer adhesion, leading to a 10 fold reduction in wasted fuel."

1 004 400 €

Start date: 2012-01-01, End date: 2016-12-31

Massive stars play many key roles in Astrophysics. As COSMIC ENGINES they transformed the pristine Universe left after the Big Bang into our modern Universe. We use massive stars, their explosions and products as COSMIC PROBES to study the conditions in the distant Universe and the extreme physics inaccessible at earth. Models of massive stars are thus widely applied. A central common assumption is that massive stars are non-rotating single objects, in stark contrast with new data. Recent studies show that majority (70% according to our data) will experience severe interaction with a companion (Sana, de Mink et al. Science 2012). I propose to conduct the most ambitious and extensive exploration to date of the effects of binarity and rotation on the lives and fates of massive stars to (I) transform our understanding of the complex physical processes and how they operate in the vast parameter space and (II) explore the cosmological implications after calibrating and verifying the models. To achieve this ambitious objective I will use an innovative computational approach that combines the strength of two highly complementary codes and seek direct confrontation with observations to overcome the computational challenges that inhibited previous work. This timely project will provide the urgent theory framework needed for interpretation and guiding of observing programs with the new facilities (JWST, LSST, aLIGO/VIRGO). Public release of the model grids and code will ensure wide impact of this project. I am in the unique position to successfully lead this project because of my (i) extensive experience modeling the complex physical processes, (ii) leading role in introducing large statistical simulations in the massive star community and (iii) direct involvement in surveys that will be used in this project.

1 926 634 €

Start date: 2017-09-01, End date: 2022-08-31

The use of renewable feedstocks by the chemical industry is fundamental due to both the depletion of fossil resources and the increasing pressure of environmental concerns. Biomass can act as a sustainable source of organic industrial chemicals; however, the establishment of a renewable chemical industry that is economically competitive with the present oil-based one requires the development of new processes to convert biomass-derived compounds into useful industrial materials following the principles of green chemistry. To achieve these goals, developments in several fields including heterogeneous catalysis are needed. One of the ways to accelerate the discovery of new potentially active, selective and stable catalysts is the massive use of computational chemistry. Recent advances have demonstrated that Density Functional Theory coupled to ab initio thermodynamics, transition state theory and microkinetic analysis can provide a full view of the catalytic phenomena. The aim of the present project is thus to employ these well-tested computational techniques to the development of a theoretical framework that can accelerate the identification of new catalysts for the conversion of biomass derived target compounds into useful chemicals. Since compared to petroleum-based materials-biomass derived ones are multifuncionalized, the search for new catalytic materials and processes has a strong requirement in the selectivity of the chemical transformations. The main challenges in the project are related to the high functionalization of the molecules, their liquid nature and the large number of potentially competitive reaction paths. The requirements of specificity and selectivity in the chemical transformations while keeping a reasonably flexible framework constitute a major objective. The work will be divided in three main work packages, one devoted to the properties of small molecules or fragments containing a single functional group; the second addresses competition in multiple functionalized molecules; and third is dedicated to the specific transformations of two molecules that have already been identified as potential platform generators. The goal is to identify suitable candidates that could be synthetized and tested in the Institute facilities.

1 496 200 €

Start date: 2010-10-01, End date: 2015-09-30

Imagine in the future, bionic devices that can merge device and biology which can perform molecular sensing, simulate the functions of grown-organs in the lab, or even replace or improve parts of the organ as smart implants? Such bionic devices is set to transform a number of emerging fields, including synthetic biotechnology, regenerative medicine, and human-machine interfaces. Merging biology and man-made devices also mean that materials of vastly different properties need to be seamlessly integrated. One of the promising strategies to manufacture these devices is through 3D printing, which can structure different materials into functional devices, and simultaneously intertwining with biological matters. However, the requirement for biocompatibility, miniaturisation, portability and high performance in bionic devices pushes the current limit for micro- nanoscale 3D printing. This proposal aims to develop a new multi-material, cross-length scale biofabrication platform, with specific focus in making future smart bionic devices. In particular, a new mechanism is proposed to smoothly interface diverse classes of materials, such that an active device component can be ‘shrunk’ into a single small fibre. This mechanism utilises the polymeric materials’ flow property under applied tensile forces, and their abilities to combine with other classes of materials, such as semi-conductors and metals to impart further functionalities. This smart device fibre can be custom-made to perform different tasks, such as light emission or energy harvesting, to bridge 3D bioprinting for the future creation of high performance, compact, and cell-friendly bionic and medical devices.

1 486 938 €

Start date: 2018-01-01, End date: 2022-12-31

Graphene – a one atom thin material – has the potential to act as a sensor, primarily the surface and the edges of graphene. This proposal aims at exploring new biosensing routes by exploiting the unique surface and edge chemistry of graphene.

1 499 996 €

Start date: 2014-05-01, End date: 2019-04-30

This project will focus on the use of nanoporous metal organic frameworks (Fe, Zn, Ti) for bioapplications. These systems are exciting porous solids, built up from inorganic clusters and polycarboxylates. This results in open-framework solids with different pore shapes and dimensions, and applications such as catalysis, separation and storage of gases. I have recently initiated the synthesis of new trivalent transition metal carboxylates. Among them, the metal carboxylates MIL-100 and MIL-101 (MIL: Materials of Institut Lavoisier) are spectacular solids with giant pores (25-34 Å), accessible metal sites and huge surface areas (3100-5900 m2.g-1). Recently, it was shown that these solids could be used for drug delivery with a loading of 1.4 g of Ibuprofen per gram of MIL-101 solid and a total release in six days. This project will concentrate on the implication of MOFs for drug release and other bioapplications. Whereas research on drug delivery is currently focused either on the use of bio-compatible polymers or mesoporous materials, our method will combine advantages of both routes including a high loading and a slow release of therapeutic molecules. A second application will use solids with accessible metal sites to coordinate NO for its controlled delivery. This would provide exogenous NO for prophylactic and therapeutic processes, anti-thrombogenic medical devices, improved dressings for wounds and ulcers, and the treatment of fungal and bacterial infections. Finally, other applications will be envisaged such as the purification of physiological fluids. The project, which will consist of a systematic study of the relation between these properties and both the composition and structure of the hybrid solids, will be assisted by a strong modelling effort including top of the art computational methods (QSAR and QSPKR). This highly impact project will be realised by assembling experienced researchers in multidisplinary areas including materials science, biology and modelling. It will involve P. Horcajada (Institut Lavoisier), whose background in pharmaceutical science will fit with my experience in inorganic chemistry and G. Maurin (Institut Gerhardt, Montpellier) expert in computational chemistry.

1 250 000 €

Start date: 2008-06-01, End date: 2013-05-31

Enzymes created by Nature are still more selective and can be orders of magnitude more efficient than man-made catalysts, in spite of recent advances in the design of de novo catalysts and in enzyme redesign. The optimal engineering of either small molecular or of complex biological catalysts requires both (i) accurate quantitative computational methods capable of a priori assessing catalytic efficiency, and (ii) molecular design principles and corresponding algorithms to achieve, understand and control biomolecular catalytic function and mechanisms. Presently, the computational design of biocatalysts is challenging due to the need for accurate yet computationally-intensive quantum mechanical calculations of bond formation and cleavage, as well as to the requirement for proper statistical sampling over very many degrees of freedom. Pioneering enhanced sampling and analysis methods have been developed to address crucial challenges bridging the gap between the available simulation length and the biologically relevant timescales. However, biased simulations do not generally permit the direct calculation of kinetic information. Recently, I and others pioneered simulation tools that can enable not only accurate calculations of free energies, but also of the intrinsic molecular kinetics and the underlying reaction mechanisms as well. I propose to develop more robust, automatic, and system-tailored sampling algorithms that are optimal in each case. I will use our kinetics-based methods to develop a novel theoretical framework to address catalytic efficiency and to establish molecular design principles to key design problems for new bio-inspired nanocatalysts, and to identify and characterize small molecule modulators of enzyme activity. This is a highly interdisciplinary project that will enable fundamental advances in molecular simulations and will unveil the physical principles that will lead to design and control of catalysis with Nature-like efficiency.

1 499 999 €

Start date: 2018-02-01, End date: 2023-01-31

Water is the first molecule to come into contact with biomaterials in biological systems and thus essential to the processes of biodegradation, biocompatibility and biofouling. Despite this fact, little is currently known about how biomaterials interact with water. This knowledge is crucial for the development and optimisation of novel functional biomaterials for human health (e.g. biosensing devices, erodible biomaterials, drug release carriers, wound dressings). BioWater will develop near and mid infrared chemical imaging (NIR-MIR-CI) techniques to investigate the fundamental interaction between biomaterials and water in order to understand the key processes of biodegradation, biocompatibility and biofouling. This ambitious yet achievable project will focus on two major categories of biomaterials relevant to human health: extracellular collagens and synthetic biopolymers. Initially, interactions between these biomaterials and water will be investigated; subsequently interactions with more complicated matrices (e.g. protein solutions and cellular systems) will be studied. CI data will be correlated with standard surface characterization, biocompatibility and biodegradation measurements. Molecular dynamic simulations will complement this work to identify the most probable molecular structures of water at different biomaterial interfaces. Advanced understanding of the role of water in biocompatibility, biofouling and biodegradation processes will facilitate the optimization of biomaterials tailored to specific cellular environments with a broad range of therapeutic applications (e.g. drug eluting stents, tissue engineering, wound healing). The new NIR-MIR-CI/chemometric methodologies developed in BioWater will allow for the rapid characterization and monitoring of novel biomaterials at pre-clinical stages, improving process control by overcoming the laborious and time consuming large-scale sampling methods currently required in biomaterials development.

1 487 682 €

Start date: 2014-02-01, End date: 2019-01-31

Spectroscopic binary stars (SB2s) and in particular spectroscopic eclipsing binaries are one of the most useful objects in astrophysics. Their photometric and spectroscopic observations allow one to determine basic parameters of stars and carry out a wide range of tests of stellar structure, evolution and dynamics. Perhaps somewhat surprisingly, they can also contribute to our understanding of the formation and evolution of (extrasolar) planets. We will study eclipsing binary stars by combining the classic - stellar astronomy - and the modern - extrasolar planets - subjects into a cutting edge project. We propose to search for and subsequently characterize circumbinary planets around ~350 eclipsing SB2s using our own novel cutting edge radial velocity technique for binary stars and a modern version of the photometry based eclipse timing of eclipsing binary stars employing 0.5-m robotic telescopes. We will also derive basic parameters of up to ~700 stars (~350 binaries) with an unprecedented precision. In particular for about 50% of our sample we expect to deliver masses of the components with an accuracy ~10-100 times better than the current state of the art. Our project will provide unique constraints for the theories of planet formation and evolution and an unprecedented in quality set of the basic parameters of stars to test the theories of the stellar structure and evolution.

1 500 000 €

Start date: 2010-12-01, End date: 2016-11-30

While previous studies have investigated cell-signalling pathways that facilitate mechanotransduction and have provided a wealth of data, to date, in vivo mechanobiology is not fully understood. In the research study proposed the applicant will embark upon frontier research to delineate these specific aspects of bone mechanotransduction during normal physiology, disease and for tissue regeneration purposes. If these quantities were better understood the proposed research program will deliver significant advances in the understanding of the mechanical regulation of bone remodelling during normal physiology and osteoporosis, and will enhance approaches for regeneration of bone tissue for treatment of bone pathologies. The primary objective is to delineate the normal mechanosensory and signalling mechanisms of bone cells. The secondary objective is to determine whether the regulatory role of bone cells is inhibited or impaired during bone diseases such as osteoporosis. The final objective of this project is to develop an in vitro mechanical loading device that can enhance bone tissue regeneration and thereby advance current treatment approaches for bone pathologies. To address these objectives, five hypotheses have been defined, each of which will underpin the research of five work packages. A combination of experimental studies, using animal models and in vitro cell culture, and computational modelling will be taken to test each of these hypotheses. Answering these hypotheses will bring us closer to an understanding of the origins of bone mechanobiology and diseases such as osteoporosis. Furthermore, the results of these studies will facilitate development of novel approaches to enhance bone regeneration in vitro.

1 499 911 €

Start date: 2011-02-01, End date: 2016-01-31

Developing brain implants is crucial to better decipher the neuronal information and intervene in a very thin way on neural networks using microstimulations. This project aims to address two major challenges: to achieve the realization of a highly mechanically stable implant, allowing long term connection between neurons and microelectrodes and to provide neural implants with a high temporal and spatial resolution. To do so, the present project will develop implants with structural and mechanical properties that resemble those of the natural brain environment. According to the literature, using electrodes and electric leads with a size of a few microns allows for a better neural tissue reconstruction around the implant. Also, the mechanical mismatch between the usually stiff implant material and the soft brain tissue affects the adhesion between tissue cells and electrodes. With the objective to implant a highly flexible free-floating microelectrode array in the brain tissue, we will develop a new method using micro-nanotechnology steps as well as a combination of polymers. Moreover, the literature and preliminary studies indicate that some surface chemistries and nanotopographies can promote neurite outgrowth while limiting glial cell proliferation. Implants will be nanostructured so as to help the neural tissue growth and to be provided with a highly adhesive property, which will ensure its stable contact with the brain neural tissue over time. Implants with different microelectrode configurations and number will be tested in vitro and in vivo for their biocompatibility and their ability to record and stimulate neurons with high stability. This project will produce high-performance generic implants that can be used for various fundamental studies and applications, including neural prostheses and brain machine interfaces.

1 499 850 €

Start date: 2015-08-01, End date: 2021-07-31

Combinatorial Computational Chemistry is developed as a standard tool to tackle complex problems in chemistry and materials science. The method employs a series of state-of-the-art methods, ranging from empirical molecular mechanics to first principles calculations, as well as of mathematical (graph theoretical and combinatorial) methods. The process is similar as in experimental combinatorial chemistry: First, a large set of candidate structures is generated which is complete in the sense that the best possible structure for a particular purpose must be found among the set. This structure is then identified using computational chemistry. We will apply methodologies at different stages in hierarchical order and successively screen the set of candidate structures. Screening criteria are based on the computer simulations and include geometry, stability and properties of the candidate structures. Detailed characteristics of the final materials will be simulated, including the X-ray diffraction pattern, the electronic structure, and the target properties. We will apply C3 to two important problems of environmental science. (i) We will optimise nanoporous materials to act as molecular sieves to separate water from ethanol, an important task for the production of biofuels. Here, materials are optimised to transport ethanol, but not water (or vice versa). The tuning parameters are the channel size of the material and its polarity. (ii) We will optimise nanoporous materials to transport protons, an important task for the design of energy-efficient fuel cells, by distributing flexible functional groups, acting as hopping sites for the protons, in the framework.

1 500 000 €

Start date: 2011-02-01, End date: 2016-04-30

Craniosynostosis is a group of congenital craniofacial abnormalities consisting in premature fusion (ossification) of one or more cranial sutures during infancy. This results in growth restriction perpendicular to the axis of the suture and promotes growth parallel to it, causing physical deformation of the cranial and facial skeleton, as well as distortion of the underling brain, with potential detrimental effects on its function: visual loss, sleep apnoea, feeding and breathing difficulties, and neurodevelopment delay. Conventional management of craniosynostosis involves craniofacial surgery delivered by excision of the prematurely fused sutures, multiple bone cuts and remodelling of the skull deformities, with the primary goal of improving patient function, while normalising their appearance. Cranial vault remodelling surgical procedures, aided by internal and external devices, have proven functionally and aesthetically effective in correcting skull deformities, but final results remain unpredictable and often suboptimal because of an incomplete understanding of the biomechanical interaction between the device and the skull. The overall aim of this grant is to create a validated and robust computational framework that integrates patient information and device design to deliver personalised care in paediatric craniofacial surgery in order to improve clinical outcomes. A virtual model of the infant skull with craniosynostosis, including viscoelastic properties and mechano-biology regulation, will be developed to simulate device implantation and performance over time, and will be validated using clinical data from patient populations treated with current devices. Bespoke new devices will be designed allowing for pre-programmed 3D shapes to be delivered with continuous force during the implantation period. Patient specific skull models will be used to virtually test and optimise the personalised devices, and to tailor the surgical approach for each individual case.

1 498 772 €

Start date: 2018-03-01, End date: 2023-02-28

This project will be aimed at obtaining a deeper insight into the physical processes taking place in astrophysical magnetized plasmas. To study these scenarios I will employ different numerical codes as virtual tools that enable me to experiment on computers (virtual labs) with distinct initial and boundary conditions. Among the kind of sources I am interested to consider, I outline the following: Gamma-Ray Bursts (GRBs), extragalactic jets from Active Galactic Nuclei (AGN), magnetars and collapsing stellar cores. A number of important questions are still open regarding the fundamental properties of these astrophysical sources (e.g., collimation, acceleration mechanism, composition, high-energy emission, gravitational wave signature). Additionally, there are analytical issues on the formalism in relativistic dynamics not resolved yet, e.g., the covariant extension of resistive magnetohydrodynamics (MHD). All these problems are so complex that only a computational approach is feasible. I plan to study them by means of relativistic and Newtonian MHD numerical simulations. A principal focus of the project will be to assess the relevance of magnetic fields in the generation, collimation and ulterior propagation of relativistic jets from the GRB progenitors and from AGNs. More generally, I will pursue the goal of understanding the process of amplification of seed magnetic fields until they become dynamically relevant, e.g., using semi-global and local simulations of representative boxes of collapsed stellar cores. A big emphasis will be put on including all the relevant microphysics (e.g. neutrino physics), non-ideal effects (particularly, reconnection physics) and energy transport due to neutrinos and photons to account for the relevant processes in the former systems. A milestone of this project will be to end up with a numerical tool that enables us to deal with General Relativistic Radiation Magnetohydrodynamics problems in Astrophysics.

1 497 000 €

Start date: 2011-03-01, End date: 2017-02-28

The demand for donated organs vastly outnumbers the supply, leading each year to the death of thousands of people and the suffering of millions more. Engineered tissues and organs following Tissue Engineering approaches are a possible solution to this problem. However, a prevascularization solution to irrigate complex engineered tissues and assure their survival after transplantation is currently elusive. In the human body, complex organs and tissues irrigation is achieved by a network of blood vessels termed capillary bed which suggests such a structure is needed in engineered tissues. Previous approaches to engineer capillary beds reached different levels of success but none yielded a fully functional one due to the inability in simultaneously addressing key elements such as correct angiogenic cell populations, a suitable matrix and dynamic conditions that mimic blood flow. CapBed aims at proposing a new technology to fabricate in vitro capillary beds that include a vascular axis that can be anastomosed with a patient circulation. Such capillary beds could be used as prime tools to prevascularize in vitro engineered tissues and provide fast perfusion of those after transplantation to a patient. Cutting edge techniques will be for the first time integrated in a disruptive approach to address the requirements listed above. Angiogenic cell sheets of human Adipose-derived Stromal Vascular fraction cells will provide the cell populations that integrate the capillaries and manage its intricate formation, as well as the collagen required to build the matrix that will hold the capillary beds. Innovative fabrication technologies such as 3D printing and laser photoablation will be used for the fabrication of the micropatterned matrix that will allow fluid flow through microfluidics. The resulting functional capillary beds can be used with virtually every tissue engineering strategy rendering the proposed strategy with massive economical, scientific and medical potential

1 499 940 €

Start date: 2018-11-01, End date: 2023-10-31

Histidine (His) is an ubiquitous ligand in the active site of metalloenzymes that is assumed by default to bind the metal center through one of its nitrogen atoms. However, protonation of His, which is likely to occur in locally slightly acidic environment, gives imidazolium sites that can bind a metal in a carbene-type structure as found in N-heterocyclic carbene complexes. Such carbene bonding has a dramatic effect on the properties of the metal center and may provide a rational for the mode of action of metalloenzymes that are still lacking a solid understanding. Up to now, the possibility of carbene bonding has been completely overlooked. Hence, any evidence for such His coordination via carbon will induce a shift of paradigm in classical peptide chemistry and will be directly included in basic textbooks. Moreover, this unprecedented bonding mode will provide access to unique and hitherto unknown reactivity patterns for artificial enzyme mimics. Undoubtedly, such a break-through will set a new stage in modern metalloenzyme research. A multicentered approach is proposed to identify for the first time carbene bonding in enzymes. This approach unconventionally combines the current frontiers of organometallic and biochemical knowledge and hence crosses traditional boarders. Specifically, we aim at probing carbene bonding of His by identifying reactivity patterns that are selective for metal-carbenes but not for metal-imine complexes. This will allow for efficient screening of large classes of metalloenzymes. In parallel, active site models will be constructed in which the His ligand is substituted by a heterocyclic carbene as a rigidly C-bonding His analog. For this purpose chemical synthesis will be considered as well as enzyme mutagenesis and subsequent carbene coordination. While such new bioorganometallic entities will be highly attractive to probe the influence of C-bound His on the metal site, they also provide conceputally new types of versatile catalysts.

1 249 808 €

Start date: 2008-07-01, End date: 2013-06-30

The proposed project will significantly improve the insight in the processes that have changed a comet nucleus or asteroid since their formation. These processes typically go along with activity, the observable release of gas and/or dust. Understanding the evolutionary processes of comets and asteroids will allow us to answer the crucial question which aspects of these present-day bodies still provide essential clues to their formation in the protoplanetary disc of the early solar system. Ground-breaking progress in understanding these fundamental questions can now be made thanks to the huge and unprecedented data set returned between 2014 and 2016 by the European Space Agency’s Rosetta mission to comet 67P/Churyumov-Gerasimenko, and by recent major advances in the observational study of active asteroids facilitated by the increased availability of sky surveys and follow-on observations with world-class telescopes. The key aims of this proposal are to - Obtain a unified quantitative picture of the different erosion processes active in comets and asteroids, - Investigate how ice is stored in comets and asteroids, - Characterize the ejected dust (size distribution, optical and thermal properties) and relate it to dust around other stars, - Understand in which respects comet 67P can be considered as representative of a wider sample of comets or even asteroids. We will follow a highly multi-disciplinary approach analyzing data from many Rosetta instruments, ground- and space-based telescopes, and connect these through numerical models of the dust dynamics and thermal properties.

1 484 688 €

Start date: 2018-03-01, End date: 2023-02-28

In the CATACOAT project, we will develop layer-by-layer solution-processed catalyst overcoating methods, which will result in catalysts that have both targeted and broad impacts. We will produce highly active, stable and selective catalysts for the upgrading of lignin – the largest natural source of aromatic chemicals – into commodity chemicals, which will have an important targeted impact. The broader impact of our work will lie in the production of catalytic materials with unprecedented control over the active site architecture. There is an urgent need to provide these cheap, stable, selective, and highly active catalysts for renewable molecule production. Thanks to its availability and relatively low cost, lignocellulosic biomass is an attractive source of renewable carbon. However, unlike petroleum, biomass-derived molecules are highly oxygenated, and often produced in dilute-aqueous streams. Heterogeneous catalysts – the workhorses of the petrochemical industry – are sensitive to water and contain many metals that easily sinter and leach in liquid-phase conditions. The production of renewable chemicals from biomass, especially valuable aromatics, often requires expensive platinum group metals and suffers from low selectivity. Catalyst overcoating presents a potential solution to this problem. Recent breakthroughs using catalyst overcoating with atomic layer deposition (ALD) showed that base metal catalysts can be stabilized against sintering and leaching in liquid phase conditions. However, ALD creates dramatic drops in activity due to excessive coverage, and forms an overcoat that cannot be tuned. Our materials will feature the controlled placement of metal sites (including single atoms), several oxide sites, and even molecular imprints with sub-nanometer precision within highly accessible nanocavities. We anticipate that such materials will create unprecedented opportunities for reducing cost and increasing sustainability in the chemical industry and beyond.

1 785 195 €

Start date: 2017-12-01, End date: 2022-11-30

The aim of this project is to understand and control the fundamental physical properties of novel carbon nanomaterials: carbon nanotubes and graphene. By a combination of complementary methods, i.e. vibrational spectroscopy, scanning probe microscopy, and theoretical modelling, a comprehensive understanding of the electronic, vibrational, optical properties, and their connection with the material’s structure will be obtained. A diagnostics “toolbox” will be established on the materials in their most unperturbed, ideal states. Taking the results as reference, the materials will be studied under conditions relevant when incorporated into devices. These include imperfections of the materials and interaction with different environments, with other carbon nanotubes/graphene, and with extrinsic materials introduced during device processing. The gained insight and understanding on a fundamental level will also advance technological routes for scaling up carbon-nanomaterial electronic device fabrication, which is still lacking sufficient control over selectivity towards the desired physical properties. Control over the electronic and optical properties will be sought through deliberately induced interactions and chemical functionalization of the materials. The project benefits from close collaborations between experimental and theoretical physics, chemistry, and materials science.

1 468 960 €

Start date: 2010-12-01, End date: 2015-11-30

"The urgent need to develop inexpensive and ubiquitous solar energy conversion cannot be overstated. Solution processed organic semiconductors can enable this goal as they support drastically less expensive fabrication techniques compared to traditional semiconductors. Molecular organic semiconductors (MOSs) offer many advantages to their more-common pi-conjugated polymer counterparts, however a clear and fundamental challenge to enable the goal of high performance solution-processable molecular organic semiconductor devices is to develop the ability to control the crystal packing, crystalline domain size, and mixing ability (for multicomponent blends) in the thin-film device geometry. The CEMOS project will accomplish this by pioneering innovative methods of “bottom-up” crystal engineering for organic semiconductors. We will employ specifically tailored molecules designed to leverage both thermodynamic and kinetic aspects of molecular organic semiconductor systems to direct and control crystalline packing, promote crystallite nucleation, compatibilize disparate phases, and plasticize inelastic materials. We will demonstrate that our new classes of materials can enable the tuning of the charge carrier transport and morphology in MOS thin films, and we will evaluate their performance in actual thin-film transistor (TFT) and organic photovoltaic (OPV) devices. Our highly interdisciplinary approach, combining material synthesis and device fabrication/evaluation, will not only lead to improvements in the performance and stability of OPVs and TFTs but will also give deep insights into how the crystalline packing—independent from the molecular structure—affects the optoelectronic properties. The success of CEMOS will rapidly advance the performance of MOS devices by enabling reproducible and tuneable performance comparable to traditional semiconductors—but at radically lower processing costs."

1 477 472 €

Start date: 2014-01-01, End date: 2018-12-31

The household and family structure in every major industrialized country changed in a fundamental way during the last couple of decades. First, marriage is less important today, as divorce, cohabitation, and single-motherhood are much more common. Second, female labor force participation has increased dramatically. As a result of these changes, today s households are very far from traditional breadwinner husband and housekeeper wife paradigm. These dramatic changes generated significant public interest and a large body of literature that tries to understand causes and consequences of these changes. This project has two main goals. First, it studies changes in household and family structure. The particular questions that it tries to answer are: 1) What are economic factors behind the rise in premarital sex and its destigmatization? What determines parents incentives to socialize their children and affect their attitudes? 2) What are the causes and consequences of the recent rise in assortative mating and diverging marriage patterns by different educational groups? 3) Why are marriage patterns among blacks so different than whites in the U.S.? The second aim of this project is to improve our understanding of income risk, the role of social insurance policies and labor market dynamics by building models that explicitly considers two-earner households. In particular, we ask the following set of questions: 1) What is the role of social insurance policies (income maintenance programs or progressive taxation) in an economy populated by two-earner households facing uninsurable idiosyncratic risk? 2) How does marriage and labor market dynamics interact and how important this interaction for our understanding of labor supply and marriage decisions?

1 037 000 €

Start date: 2010-11-01, End date: 2015-10-31

In the biomedical sciences, where endless combinatorial diversity of genes, proteins and synthetic molecules is involved, miniaturisation has not simply allowed an increase in the speed at which experiment can be performed: it has given birth to new areas such as combinatorial chemistry and biology, proteomics, genomics, and more recently, systems and synthetic biology. In all these areas, the synthesis, assay and analysis of large molecular ensembles has become the essence of experimental progress. However, it is the systematic analysis of the enormous amounts of data generated that will ultimately lead to an understanding of fundamental chemical and biological problems. This proposal deals with approaches in which libraries of molecules are employed to give such mechanistic insight – into how enzyme catalysis is brought about in proteins and polymeric enzyme models and into the molecular recognition and cell biology of drug delivery reagents. In each case considerable technical challenges are involved in the way diversity is brought about and probed: ranging from either using the tools of synthetic chemistry to using gene repertoires in emulsion microdroplet reactors with femtolitre volumes, handled in microfluidic devices.

563 848 €

Start date: 2008-09-01, End date: 2013-08-31

CHEMO-RISK aims for a novel scientifically sound chemical risk assessment paradigm that integrates exposure and effect assessment of a broad range of chemicals into a single procedure and provides information relevant to ecosystem and human health. The key innovation is polymer “chemometers” that will be equilibrated with their surroundings and deliver information on the pollutant’s chemical activity in the environment, biota, and humans. A chemometer functions analogously to a thermometer, but instead of the temperature, it yields a measure of chemical activity. Chemical activity in turn indicates the thermodynamic potential for, e.g., partitioning, biouptake and toxicity. CHEMO-RISK aims at breaking the current paradigm in environmental risk assessment of single chemicals that disregards bioavailability, ignores mixture effects, lacks site-specificity and is difficult to extrapolate to human health. The chemometer extracts will be investigated using top-notch (a) GC and LC/Orbitrap chemical analysis to characterise the pollutant mixtures and (b) cell-based reporter gene bioassays to determine mixture effects covering baseline toxicity, specific (e.g., endocrine disruption) and reactive (e.g., genotoxicity) modes of toxic action and adaptive stress responses. Within CHEMO-RISK, the following important research questions will be tackled: (A) Which processes drive the enrichment of pollutants in aquatic biota on a thermodynamic basis? (B) How do pollutants distribute within an organism, and which effects do they elicit at the key target sites? (C) Can we apply everyday-life items such as eyeglass-nose pads to replace invasive sampling in human health risk assessment? (D) To which degree can non-target analysis of chemometer extracts explain the observed toxicity profiles across media? By combining all these research efforts, CHEMO-RISK will provide a unified risk assessment paradigm with risk-based trigger values distinguishing acceptable from unacceptable effects.

1 496 030 €

Start date: 2017-05-01, End date: 2022-04-30

"From scientific publications to the popular media, there have been numerous speculations about wirelessly controlled microrobots (microbots) navigating the human body. Microbots have the potential to revolutionize analytics, targeted drug delivery, and microsurgery, but until now there has not been any untethered microscopic system that could be properly moved let alone controlled in fluidic environments. Using glancing angle (physical vapor deposition) we will grow billions of micron-sized colloidal screw-propellers on a wafer. These chiral mesoscopic screws can be magnetized and moved through solution under computer control. The screw-propellers resemble artificial flagella and are the only ‘microbots’ to date that can be fully controlled in solution at micron length scales. The proposed work will advance the fabrication so that active microbots can be applied in rheological measurements and analytics. We will use these novel probes in bio-microrheology with the potential to probe the viscoelastic properties of membranes and tissues, and to explore questions of micro-hydrodynamics. At the same time we will develop these structures as ""colloidal molecules"" and grow asymmetric mesoscopic particles with tailored shapes and properties. We propose experiments that allow the observation of fundamental effects, such as chiral Brownian motion, something that exist at the molecular scale, but has never been observed to date. Similarly, we will be able to demonstrate for the first time chiral separations based purely on physical fields. The proposed technical advances of the growth of nanostructured surfaces will at the same time permit wafer-scale 3-D nano-structuring for photonic and plasmonic applications, which we plan to demonstrate. We will develop a system for targeted drug delivery, study the interaction of swarms of microbots and devise techniques to control and image these swarms."

1 479 760 €

Start date: 2012-02-01, End date: 2018-01-31