Project acronym 0MSPIN
Project Spintronics based on relativistic phenomena in systems with zero magnetic moment
Researcher (PI) Tomáš Jungwirth
Host Institution (HI) FYZIKALNI USTAV AV CR V.V.I
Call Details Advanced Grant (AdG), PE3, ERC-2010-AdG_20100224
Summary The 0MSPIN project consists of an extensive integrated theoretical, experimental and device development programme of research opening a radical new approach to spintronics. Spintronics has the potential to supersede existing storage and memory applications, and to provide alternatives to current CMOS technology. Ferromagnetic matels used in all current spintronics applications may make it impractical to realise the full potential of spintronics. Metals are unsuitable for transistor and information processing applications, for opto-electronics, or for high-density integration. The 0MSPIN project aims to remove the major road-block holding back the development of spintronics in a radical way: removing the ferromagnetic component from key active parts or from the whole of the spintronic devices. This approach is based on exploiting the combination of exchange and spin-orbit coupling phenomena and material systems with zero macroscopic moment. The goal of the 0MSPIN is to provide a new paradigm by which spintronics can enter the realms of conventional semiconductors in both fundamental condensed matter research and in information technologies. In the central part of the proposal, the research towards this goal is embedded within a materials science project whose aim is to introduce into physics and microelectronics an entirely new class of semiconductors. 0MSPIN seeks to exploit three classes of material systems: (1) Antiferromagnetic bi-metallic 3d-5d alloys (e.g. Mn2Au). (2) Antiferromagnetic I-II-V semiconductors (e.g. LiMnAs). (3) Non-magnetic spin-orbit coupled semiconductors with injected spin-polarized currents (e.g. 2D III-V structures). Proof of concept devices operating at high temperatures will be fabricated to show-case new functionalities offered by zero-moment systems for sensing and memory applications, information processing, and opto-electronics technologies.
Summary
The 0MSPIN project consists of an extensive integrated theoretical, experimental and device development programme of research opening a radical new approach to spintronics. Spintronics has the potential to supersede existing storage and memory applications, and to provide alternatives to current CMOS technology. Ferromagnetic matels used in all current spintronics applications may make it impractical to realise the full potential of spintronics. Metals are unsuitable for transistor and information processing applications, for opto-electronics, or for high-density integration. The 0MSPIN project aims to remove the major road-block holding back the development of spintronics in a radical way: removing the ferromagnetic component from key active parts or from the whole of the spintronic devices. This approach is based on exploiting the combination of exchange and spin-orbit coupling phenomena and material systems with zero macroscopic moment. The goal of the 0MSPIN is to provide a new paradigm by which spintronics can enter the realms of conventional semiconductors in both fundamental condensed matter research and in information technologies. In the central part of the proposal, the research towards this goal is embedded within a materials science project whose aim is to introduce into physics and microelectronics an entirely new class of semiconductors. 0MSPIN seeks to exploit three classes of material systems: (1) Antiferromagnetic bi-metallic 3d-5d alloys (e.g. Mn2Au). (2) Antiferromagnetic I-II-V semiconductors (e.g. LiMnAs). (3) Non-magnetic spin-orbit coupled semiconductors with injected spin-polarized currents (e.g. 2D III-V structures). Proof of concept devices operating at high temperatures will be fabricated to show-case new functionalities offered by zero-moment systems for sensing and memory applications, information processing, and opto-electronics technologies.
Max ERC Funding
1 938 000 €
Duration
Start date: 2011-06-01, End date: 2016-05-31
Project acronym 1st-principles-discs
Project A First Principles Approach to Accretion Discs
Researcher (PI) Martin Elias Pessah
Host Institution (HI) KOBENHAVNS UNIVERSITET
Call Details Starting Grant (StG), PE9, ERC-2012-StG_20111012
Summary Most celestial bodies, from planets, to stars, to black holes; gain mass during their lives by means of an accretion disc. Understanding the physical processes that determine the rate at which matter accretes and energy is radiated in these discs is vital for unraveling the formation, evolution, and fate of almost every type of object in the Universe. Despite the fact that magnetic fields have been known to be crucial in accretion discs since the early 90’s, the majority of astrophysical questions that depend on the details of how disc accretion proceeds are still being addressed using the “standard” accretion disc model (developed in the early 70’s), where magnetic fields do not play an explicit role. This has prevented us from fully exploring the astrophysical consequences and observational signatures of realistic accretion disc models, leading to a profound disconnect between observations (usually interpreted with the standard paradigm) and modern accretion disc theory and numerical simulations (where magnetic turbulence is crucial). The goal of this proposal is to use several complementary approaches in order to finally move beyond the standard paradigm. This program has two main objectives: 1) Develop the theoretical framework to incorporate magnetic fields, and the ensuing turbulence, into self-consistent accretion disc models, and investigate their observational implications. 2) Investigate transport and radiative processes in collision-less disc regions, where non-thermal radiation originates, by employing a kinetic particle description of the plasma. In order to achieve these goals, we will use, and build upon, state-of-the-art magnetohydrodynamic and particle-in-cell codes in conjunction with theoretical modeling. This framework will make it possible to address fundamental questions on stellar and planet formation, binary systems with a compact object, and supermassive black hole feedback in a way that has no counterpart within the standard paradigm.
Summary
Most celestial bodies, from planets, to stars, to black holes; gain mass during their lives by means of an accretion disc. Understanding the physical processes that determine the rate at which matter accretes and energy is radiated in these discs is vital for unraveling the formation, evolution, and fate of almost every type of object in the Universe. Despite the fact that magnetic fields have been known to be crucial in accretion discs since the early 90’s, the majority of astrophysical questions that depend on the details of how disc accretion proceeds are still being addressed using the “standard” accretion disc model (developed in the early 70’s), where magnetic fields do not play an explicit role. This has prevented us from fully exploring the astrophysical consequences and observational signatures of realistic accretion disc models, leading to a profound disconnect between observations (usually interpreted with the standard paradigm) and modern accretion disc theory and numerical simulations (where magnetic turbulence is crucial). The goal of this proposal is to use several complementary approaches in order to finally move beyond the standard paradigm. This program has two main objectives: 1) Develop the theoretical framework to incorporate magnetic fields, and the ensuing turbulence, into self-consistent accretion disc models, and investigate their observational implications. 2) Investigate transport and radiative processes in collision-less disc regions, where non-thermal radiation originates, by employing a kinetic particle description of the plasma. In order to achieve these goals, we will use, and build upon, state-of-the-art magnetohydrodynamic and particle-in-cell codes in conjunction with theoretical modeling. This framework will make it possible to address fundamental questions on stellar and planet formation, binary systems with a compact object, and supermassive black hole feedback in a way that has no counterpart within the standard paradigm.
Max ERC Funding
1 793 697 €
Duration
Start date: 2013-02-01, End date: 2018-01-31
Project acronym 3D-PXM
Project 3D Piezoresponse X-ray Microscopy
Researcher (PI) Hugh SIMONS
Host Institution (HI) DANMARKS TEKNISKE UNIVERSITET
Call Details Starting Grant (StG), PE3, ERC-2018-STG
Summary Polar materials, such as piezoelectrics and ferroelectrics are essential to our modern life, yet they are mostly developed by trial-and-error. Their properties overwhelmingly depend on the defects within them, the majority of which are hidden in the bulk. The road to better materials is via mapping these defects, but our best tool for it – piezoresponse force microscopy (PFM) – is limited to surfaces. 3D-PXM aims to revolutionize our understanding by measuring the local structure-property correlations around individual defects buried deep in the bulk.
This is a completely new kind of microscopy enabling 3D maps of local strain and polarization (i.e. piezoresponse) with 10 nm resolution in mm-sized samples. It is novel, multi-scale and fast enough to capture defect dynamics in real time. Uniquely, it is a full-field method that uses a synthetic-aperture approach to improve both resolution and recover the image phase. This phase is then quantitatively correlated to local polarization and strain via a forward model. 3D-PXM combines advances in X-Ray optics, phase recovery and data analysis to create something transformative. In principle, it can achieve spatial resolution comparable to the best coherent X-Ray microscopy methods while being faster, used on larger samples, and without risk of radiation damage.
For the first time, this opens the door to solving how defects influence bulk properties under real-life conditions. 3D-PXM focuses on three types of defects prevalent in polar materials: grain boundaries, dislocations and polar nanoregions. Individually they address major gaps in the state-of-the-art, while together making great strides towards fully understanding defects. This understanding is expected to inform a new generation of multi-scale models that can account for a material’s full heterogeneity. These models are the first step towards abandoning our tradition of trial-and-error, and with this comes the potential for a new era of polar materials.
Summary
Polar materials, such as piezoelectrics and ferroelectrics are essential to our modern life, yet they are mostly developed by trial-and-error. Their properties overwhelmingly depend on the defects within them, the majority of which are hidden in the bulk. The road to better materials is via mapping these defects, but our best tool for it – piezoresponse force microscopy (PFM) – is limited to surfaces. 3D-PXM aims to revolutionize our understanding by measuring the local structure-property correlations around individual defects buried deep in the bulk.
This is a completely new kind of microscopy enabling 3D maps of local strain and polarization (i.e. piezoresponse) with 10 nm resolution in mm-sized samples. It is novel, multi-scale and fast enough to capture defect dynamics in real time. Uniquely, it is a full-field method that uses a synthetic-aperture approach to improve both resolution and recover the image phase. This phase is then quantitatively correlated to local polarization and strain via a forward model. 3D-PXM combines advances in X-Ray optics, phase recovery and data analysis to create something transformative. In principle, it can achieve spatial resolution comparable to the best coherent X-Ray microscopy methods while being faster, used on larger samples, and without risk of radiation damage.
For the first time, this opens the door to solving how defects influence bulk properties under real-life conditions. 3D-PXM focuses on three types of defects prevalent in polar materials: grain boundaries, dislocations and polar nanoregions. Individually they address major gaps in the state-of-the-art, while together making great strides towards fully understanding defects. This understanding is expected to inform a new generation of multi-scale models that can account for a material’s full heterogeneity. These models are the first step towards abandoning our tradition of trial-and-error, and with this comes the potential for a new era of polar materials.
Max ERC Funding
1 496 941 €
Duration
Start date: 2019-01-01, End date: 2023-12-31
Project acronym APES
Project Accuracy and precision for molecular solids
Researcher (PI) Jiri KLIMES
Host Institution (HI) UNIVERZITA KARLOVA
Call Details Starting Grant (StG), PE4, ERC-2017-STG
Summary 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.
Summary
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.
Max ERC Funding
924 375 €
Duration
Start date: 2018-01-01, End date: 2022-12-31
Project acronym ASTERISK
Project ASTERoseismic Investigations with SONG and Kepler
Researcher (PI) Jørgen Christensen-Dalsgaard
Host Institution (HI) AARHUS UNIVERSITET
Call Details Advanced Grant (AdG), PE9, ERC-2010-AdG_20100224
Summary The project aims at a breakthrough in our understanding of stellar evolution, by combining advanced observations of stellar oscillations with state-of-the-art modelling of stars. This will largely be based on very extensive and precise data on stellar oscillations from the NASA Kepler mission launched in March 2009, but additional high-quality data will also be included. In particular, my group is developing the global SONG network for observations of stellar oscillations. These observational efforts will be supplemented by sophisticated modelling of stellar evolution, and by the development of asteroseismic tools to use the observations to probe stellar interiors. This will lead to a far more reliable determination of stellar ages, and hence ages of other astrophysical objects; it will compare the properties of the Sun with other stars and hence provide an understanding of the life history of the Sun; it will investigate the physical processes that control stellar properties, both at the level of the thermodynamical properties of stellar plasmas and the hydrodynamical instabilities that play a central role in stellar evolution; and it will characterize central stars in extra-solar planetary systems, determining the size and age of the star and hence constrain the evolution of the planetary systems. The Kepler data will be analysed in a large international collaboration coordinated by our group. The SONG network, which will become partially operational during the present project, will yield even detailed information about the conditions in the interior of stars, allowing tests of subtle but central aspects of the physics of stellar interiors. The projects involve the organization of a central data archive for asteroseismic data, at the Royal Library, Copenhagen.
Summary
The project aims at a breakthrough in our understanding of stellar evolution, by combining advanced observations of stellar oscillations with state-of-the-art modelling of stars. This will largely be based on very extensive and precise data on stellar oscillations from the NASA Kepler mission launched in March 2009, but additional high-quality data will also be included. In particular, my group is developing the global SONG network for observations of stellar oscillations. These observational efforts will be supplemented by sophisticated modelling of stellar evolution, and by the development of asteroseismic tools to use the observations to probe stellar interiors. This will lead to a far more reliable determination of stellar ages, and hence ages of other astrophysical objects; it will compare the properties of the Sun with other stars and hence provide an understanding of the life history of the Sun; it will investigate the physical processes that control stellar properties, both at the level of the thermodynamical properties of stellar plasmas and the hydrodynamical instabilities that play a central role in stellar evolution; and it will characterize central stars in extra-solar planetary systems, determining the size and age of the star and hence constrain the evolution of the planetary systems. The Kepler data will be analysed in a large international collaboration coordinated by our group. The SONG network, which will become partially operational during the present project, will yield even detailed information about the conditions in the interior of stars, allowing tests of subtle but central aspects of the physics of stellar interiors. The projects involve the organization of a central data archive for asteroseismic data, at the Royal Library, Copenhagen.
Max ERC Funding
2 498 149 €
Duration
Start date: 2011-04-01, End date: 2016-03-31
Project acronym ATOMICAR
Project ATOMic Insight Cavity Array Reactor
Researcher (PI) Peter Christian Kjærgaard VESBORG
Host Institution (HI) DANMARKS TEKNISKE UNIVERSITET
Call Details Starting Grant (StG), PE4, ERC-2017-STG
Summary The goal of ATOMICAR is to achieve the ultimate sensitivity limit in heterogeneous catalysis:
Quantitative measurement of chemical turnover on a single catalytic nanoparticle.
Most heterogeneous catalysis occurs on metal nanoparticle in the size range of 3 nm - 10 nm. Model studies have established that there is often a strong coupling between nanoparticle size & shape - and catalytic activity. The strong structure-activity coupling renders it probable that “super-active” nanoparticles exist. However, since there is no way to measure catalytic activity of less than ca 1 million nanoparticles at a time, any super-activity will always be hidden by “ensemble smearing” since one million nanoparticles of exactly identical size and shape cannot be made. The state-of-the-art in catalysis benchmarking is microfabricated flow reactors with mass-spectrometric detection, but the sensitivity of this approach cannot be incrementally improved by six orders of magnitude. This calls for a new measurement paradigm where the activity of a single nanoparticle can be benchmarked – the ultimate limit for catalytic measurement.
A tiny batch reactor is the solution, but there are three key problems: How to seal it; how to track catalytic turnover inside it; and how to see the nanoparticle inside it? Graphene solves all three problems: A microfabricated cavity with a thin SixNy bottom window, a single catalytic nanoparticle inside, and a graphene seal forms a gas tight batch reactor since graphene has zero gas permeability. Catalysis is then tracked as an internal pressure change via the stress & deflection of the graphene seal. Crucially, the electron-transparency of graphene and SixNy enables subsequent transmission electron microscope access with atomic resolution so that active nanoparticles can be studied in full detail.
ATOMICAR will re-define the experimental limits of catalyst benchmarking and lift the field of basic catalysis research into the single-nanoparticle age.
Summary
The goal of ATOMICAR is to achieve the ultimate sensitivity limit in heterogeneous catalysis:
Quantitative measurement of chemical turnover on a single catalytic nanoparticle.
Most heterogeneous catalysis occurs on metal nanoparticle in the size range of 3 nm - 10 nm. Model studies have established that there is often a strong coupling between nanoparticle size & shape - and catalytic activity. The strong structure-activity coupling renders it probable that “super-active” nanoparticles exist. However, since there is no way to measure catalytic activity of less than ca 1 million nanoparticles at a time, any super-activity will always be hidden by “ensemble smearing” since one million nanoparticles of exactly identical size and shape cannot be made. The state-of-the-art in catalysis benchmarking is microfabricated flow reactors with mass-spectrometric detection, but the sensitivity of this approach cannot be incrementally improved by six orders of magnitude. This calls for a new measurement paradigm where the activity of a single nanoparticle can be benchmarked – the ultimate limit for catalytic measurement.
A tiny batch reactor is the solution, but there are three key problems: How to seal it; how to track catalytic turnover inside it; and how to see the nanoparticle inside it? Graphene solves all three problems: A microfabricated cavity with a thin SixNy bottom window, a single catalytic nanoparticle inside, and a graphene seal forms a gas tight batch reactor since graphene has zero gas permeability. Catalysis is then tracked as an internal pressure change via the stress & deflection of the graphene seal. Crucially, the electron-transparency of graphene and SixNy enables subsequent transmission electron microscope access with atomic resolution so that active nanoparticles can be studied in full detail.
ATOMICAR will re-define the experimental limits of catalyst benchmarking and lift the field of basic catalysis research into the single-nanoparticle age.
Max ERC Funding
1 496 000 €
Duration
Start date: 2018-02-01, End date: 2023-01-31
Project acronym Cat-In-hAT
Project Catastrophic Interactions of Binary Stars and the Associated Transients
Researcher (PI) Ondrej PEJCHA
Host Institution (HI) UNIVERZITA KARLOVA
Call Details Starting Grant (StG), PE9, ERC-2018-STG
Summary "One of the crucial formation channels of compact object binaries, including sources of gravitational waves, critically depends on catastrophic binary interactions accompanied by the loss of mass, angular momentum, and energy (""common envelope"" evolution - CEE). Despite its importance, CEE is perhaps the least understood major phase of binary star evolution and progress in this area is urgently needed to interpret observations from the new facilities (gravitational wave detectors, time-domain surveys).
Recently, the dynamical phase of the CEE has been associated with a class of transient brightenings exhibiting slow expansion velocities and copious formation of dust and molecules (red transients - RT). A number of RT features, especially the long timescale of mass loss, challenge the existing CEE paradigm.
Motivated by RT, I will use a new variant of magnetohydrodynamics to comprehensively examine the 3D evolution of CEE from the moment when the mass loss commences to the remnant phase. I expect to resolve the long timescales observed in RT, characterize binary stability in 3D with detailed microphysics, illuminate the fundamental problem of how is orbital energy used to unbind the common envelope in a regime that was inaccessible before, and break new ground on the amplification of magnetic fields during CEE.
I will establish RT as an entirely new probe of the CEE physics by comparing my detailed theoretical predictions of light curves from different viewing angles, spectra, line profiles, and polarimetric signatures with observations of RT. I will accomplish this by coupling multi-dimensional moving mesh hydrodynamics with radiation, dust formation, and chemical reactions. Finally, I will examine the physical processes in RT remnants on timescales of years to centuries after the outburst to connect RT with the proposed merger products and to identify them in time-domain surveys.
"
Summary
"One of the crucial formation channels of compact object binaries, including sources of gravitational waves, critically depends on catastrophic binary interactions accompanied by the loss of mass, angular momentum, and energy (""common envelope"" evolution - CEE). Despite its importance, CEE is perhaps the least understood major phase of binary star evolution and progress in this area is urgently needed to interpret observations from the new facilities (gravitational wave detectors, time-domain surveys).
Recently, the dynamical phase of the CEE has been associated with a class of transient brightenings exhibiting slow expansion velocities and copious formation of dust and molecules (red transients - RT). A number of RT features, especially the long timescale of mass loss, challenge the existing CEE paradigm.
Motivated by RT, I will use a new variant of magnetohydrodynamics to comprehensively examine the 3D evolution of CEE from the moment when the mass loss commences to the remnant phase. I expect to resolve the long timescales observed in RT, characterize binary stability in 3D with detailed microphysics, illuminate the fundamental problem of how is orbital energy used to unbind the common envelope in a regime that was inaccessible before, and break new ground on the amplification of magnetic fields during CEE.
I will establish RT as an entirely new probe of the CEE physics by comparing my detailed theoretical predictions of light curves from different viewing angles, spectra, line profiles, and polarimetric signatures with observations of RT. I will accomplish this by coupling multi-dimensional moving mesh hydrodynamics with radiation, dust formation, and chemical reactions. Finally, I will examine the physical processes in RT remnants on timescales of years to centuries after the outburst to connect RT with the proposed merger products and to identify them in time-domain surveys.
"
Max ERC Funding
1 243 219 €
Duration
Start date: 2019-01-01, End date: 2023-12-31
Project acronym CHEMHEAT
Project Chemical Control of Heating and Cooling in Molecular Junctions: Optimizing Function and Stability
Researcher (PI) Gemma Solomon
Host Institution (HI) KOBENHAVNS UNIVERSITET
Call Details Starting Grant (StG), PE4, ERC-2010-StG_20091028
Summary Nanoscale systems binding single molecules, or small numbers of molecules, in conducting junctions show considerable promise for a range of technological applications, from photovoltaics to rectifiers to sensors. These environments differ significantly from the traditional domain of chemical studies involving molecules in solution and the gas phase, necessitating renewed efforts to understand the physical properties of these systems. The objective of this proposal concerns one particular class of physical processes: understanding and controlling local heating in molecular junctions in terms of excitation, dissipation and transfer.
Local heating and dissipation in molecular junctions has long been a concern due to the possibly detrimental impact on device stability and function. More recently there has been increased interest, as these processes underlie both spectroscopic techniques and potential technological applications. Together these issues make an investigation of ways to chemically control local heating in molecular junctions timely and important.
The proposal objective will be addressed through the investigation of three challenges:
- Developing chemical control of local heating in molecular junctions.
- Developing chemical control of heat dissipation in molecular junctions.
- Design of optimal thermoelectric materials.
These three challenges constitute distinct, yet complementary, avenues for investigation with progress in each area supporting the other two. All three challenges build on existing theoretical methods, with the important shift of focus to methods to achieve chemical control. The combination of state-of-the-art computational methods with careful chemical studies promises significant new developments for the area.
Summary
Nanoscale systems binding single molecules, or small numbers of molecules, in conducting junctions show considerable promise for a range of technological applications, from photovoltaics to rectifiers to sensors. These environments differ significantly from the traditional domain of chemical studies involving molecules in solution and the gas phase, necessitating renewed efforts to understand the physical properties of these systems. The objective of this proposal concerns one particular class of physical processes: understanding and controlling local heating in molecular junctions in terms of excitation, dissipation and transfer.
Local heating and dissipation in molecular junctions has long been a concern due to the possibly detrimental impact on device stability and function. More recently there has been increased interest, as these processes underlie both spectroscopic techniques and potential technological applications. Together these issues make an investigation of ways to chemically control local heating in molecular junctions timely and important.
The proposal objective will be addressed through the investigation of three challenges:
- Developing chemical control of local heating in molecular junctions.
- Developing chemical control of heat dissipation in molecular junctions.
- Design of optimal thermoelectric materials.
These three challenges constitute distinct, yet complementary, avenues for investigation with progress in each area supporting the other two. All three challenges build on existing theoretical methods, with the important shift of focus to methods to achieve chemical control. The combination of state-of-the-art computational methods with careful chemical studies promises significant new developments for the area.
Max ERC Funding
1 499 999 €
Duration
Start date: 2010-12-01, End date: 2015-11-30
Project acronym CLUNATRA
Project Discovering new Catalysts in the Cluster-Nanoparticle Transition Regime
Researcher (PI) Ib CHORKENDORFF
Host Institution (HI) DANMARKS TEKNISKE UNIVERSITET
Call Details Advanced Grant (AdG), PE4, ERC-2016-ADG
Summary The purpose of this proposal is to establish new fundamental insight of the reactivity and thereby the catalytic activity of oxides, nitrides, phosphides and sulfides (O-, N-, P-, S- ides) in the Cluster-Nanoparticle transition regime. We will use this insight to develop new catalysts through an interactive loop involving DFT simulations, synthesis, characterization and activity testing. The overarching objective is to make new catalysts that are efficient for production of solar fuels and chemicals to facilitate the implementation of sustainable energy, e.g. electrochemical hydrogen production and reduction of CO2 and N2 through both electrochemical and thermally activated processes.
Recent research has identified why there is a lack of significant progress in developing new more active catalysts. Chemical scaling-relations exist among the intermediates, making it difficult to find a reaction pathway, which provides a flat potential energy landscape - a necessity for making the reaction proceed without large losses. My hypothesis is that going away from the conventional size regime, > 2 nm, one may break such chemical scaling-relations. Non-scalable behavior means that adding an atom results in a completely different reactivity. This drastic change could be even further enhanced if the added atom is a different element than the recipient particle, providing new freedom to control the reaction pathway. The methodology will be based on setting up a specifically optimized instrument for synthesizing such mass-selected clusters/nanoparticles. Thus far, researchers have barely explored this size regime. Only a limited amount of studies has been devoted to inorganic entities of oxides and sulfides; nitrides and phosphides are completely unexplored. We will employ atomic level simulations, synthesis, characterization, and subsequently test for specific reactions. This interdisciplinary loop will result in new breakthroughs in the area of catalyst material discovery.
Summary
The purpose of this proposal is to establish new fundamental insight of the reactivity and thereby the catalytic activity of oxides, nitrides, phosphides and sulfides (O-, N-, P-, S- ides) in the Cluster-Nanoparticle transition regime. We will use this insight to develop new catalysts through an interactive loop involving DFT simulations, synthesis, characterization and activity testing. The overarching objective is to make new catalysts that are efficient for production of solar fuels and chemicals to facilitate the implementation of sustainable energy, e.g. electrochemical hydrogen production and reduction of CO2 and N2 through both electrochemical and thermally activated processes.
Recent research has identified why there is a lack of significant progress in developing new more active catalysts. Chemical scaling-relations exist among the intermediates, making it difficult to find a reaction pathway, which provides a flat potential energy landscape - a necessity for making the reaction proceed without large losses. My hypothesis is that going away from the conventional size regime, > 2 nm, one may break such chemical scaling-relations. Non-scalable behavior means that adding an atom results in a completely different reactivity. This drastic change could be even further enhanced if the added atom is a different element than the recipient particle, providing new freedom to control the reaction pathway. The methodology will be based on setting up a specifically optimized instrument for synthesizing such mass-selected clusters/nanoparticles. Thus far, researchers have barely explored this size regime. Only a limited amount of studies has been devoted to inorganic entities of oxides and sulfides; nitrides and phosphides are completely unexplored. We will employ atomic level simulations, synthesis, characterization, and subsequently test for specific reactions. This interdisciplinary loop will result in new breakthroughs in the area of catalyst material discovery.
Max ERC Funding
2 500 000 €
Duration
Start date: 2017-09-01, End date: 2022-08-31
Project acronym COGTOM
Project Cognitive tomography of mental representations
Researcher (PI) Máté Miklós LENGYEL
Host Institution (HI) KOZEP-EUROPAI EGYETEM
Call Details Consolidator Grant (CoG), SH4, ERC-2016-COG
Summary Internal models are fundamental to our understanding of how the mind constructs percepts, makes decisions, controls movements, and interacts with others. Yet, we lack principled quantitative methods to systematically estimate internal models from observable behaviour, and current approaches for discovering their mental representations remain heuristic and piecemeal. I propose to develop a set of novel 'doubly Bayesian' data analytical methods, using state-of-the-art Bayesian statistical and machine learning techniques to infer humans' internal models formalised as prior distributions in Bayesian models of cognition. This approach, cognitive tomography, takes a series of behavioural observations, each of which in itself may have very limited information content, and accumulates a detailed reconstruction of the internal model based on these observations. I also propose a set of stringent, quantifiable criteria which will be systematically applied at each step of the proposed work to rigorously assess the success of our approach. These methodological advances will allow us to track how the structured, task-general internal models that are so fundamental to humans' superior cognitive abilities, change over time as a result of decay, interference, and learning. We will apply cognitive tomography to a variety of experimental data sets, collected by our collaborators, in paradigms ranging from perceptual learning, through visual and motor structure learning, to social and concept learning. These analyses will allow us to conclusively and quantitatively test our central hypothesis that, rather than simply changing along a single 'memory strength' dimension, internal models typically change via complex and consistent patterns of transformations along multiple dimensions simultaneously. To facilitate the widespread use of our methods, we will release and support off-the-shelf usable implementations of our algorithms together with synthetic and real test data sets.
Summary
Internal models are fundamental to our understanding of how the mind constructs percepts, makes decisions, controls movements, and interacts with others. Yet, we lack principled quantitative methods to systematically estimate internal models from observable behaviour, and current approaches for discovering their mental representations remain heuristic and piecemeal. I propose to develop a set of novel 'doubly Bayesian' data analytical methods, using state-of-the-art Bayesian statistical and machine learning techniques to infer humans' internal models formalised as prior distributions in Bayesian models of cognition. This approach, cognitive tomography, takes a series of behavioural observations, each of which in itself may have very limited information content, and accumulates a detailed reconstruction of the internal model based on these observations. I also propose a set of stringent, quantifiable criteria which will be systematically applied at each step of the proposed work to rigorously assess the success of our approach. These methodological advances will allow us to track how the structured, task-general internal models that are so fundamental to humans' superior cognitive abilities, change over time as a result of decay, interference, and learning. We will apply cognitive tomography to a variety of experimental data sets, collected by our collaborators, in paradigms ranging from perceptual learning, through visual and motor structure learning, to social and concept learning. These analyses will allow us to conclusively and quantitatively test our central hypothesis that, rather than simply changing along a single 'memory strength' dimension, internal models typically change via complex and consistent patterns of transformations along multiple dimensions simultaneously. To facilitate the widespread use of our methods, we will release and support off-the-shelf usable implementations of our algorithms together with synthetic and real test data sets.
Max ERC Funding
1 179 462 €
Duration
Start date: 2017-05-01, End date: 2022-04-30