Project acronym 3DALIGN
Project Enhancing the performance of 3D-printed organic thermoelectrics by electric field-assisted molecular alignment
Researcher (PI) Francisco Molina-Lopez
Host Institution (HI) KATHOLIEKE UNIVERSITEIT LEUVEN
Country Belgium
Call Details Starting Grant (StG), PE7, ERC-2020-STG
Summary Thermoelectrics (TEs) are important because they can convert heat directly into electrical energy and enable efficient heating/cooling. However, their popularization has been hindered by 1) their low efficiency (especially at room temperature), 2) the use of rare/toxic materials, and 3) the difficulty to process those materials. In 3DALIGN, I target a 3-in-1 solution to these challenges by using for the first time electric-field-assisted molecular alignment of 3D-printed TE polymers. High electrical/low thermal conductivity is required for efficient TEs, but both conductivities go hand in hand in traditional inorganic TE materials. This paradigm can shift for polymers, which possess complicated molecular structure. Despite their relatively low electrical conductivity, conducting polymers are appealing for TEs due to their much lower thermal conductivity than inorganic TE materials. Existing studies of organic TEs have focused on finding new materials, but no attention has been paid to molecular ordering, a known strategy to improve performance in organic transistors. I have recently developed a versatile method to induce molecular alignment in solution-processed polymers by using externally applied electric fields. In 3DALIGN, I propose to use this new method to boost the electrical conductivity of polymer TEs while inducing minimal alteration in their thermal conductivity. The high-risk of this goal is mitigated by other advantages of using polymer TEs: polymers are less toxic and more abundant than inorganic TE materials; and they are easy to 3D print, enabling a simple fabrication route for large-area through-plane TE structures that will lead to novel applications. In conclusion, this project will shed light in the relationship between molecular ordering and transport properties of organic electronic materials. If successful, it will also introduce a breakthrough in the performance and feasibility of TEs.
Summary
Thermoelectrics (TEs) are important because they can convert heat directly into electrical energy and enable efficient heating/cooling. However, their popularization has been hindered by 1) their low efficiency (especially at room temperature), 2) the use of rare/toxic materials, and 3) the difficulty to process those materials. In 3DALIGN, I target a 3-in-1 solution to these challenges by using for the first time electric-field-assisted molecular alignment of 3D-printed TE polymers. High electrical/low thermal conductivity is required for efficient TEs, but both conductivities go hand in hand in traditional inorganic TE materials. This paradigm can shift for polymers, which possess complicated molecular structure. Despite their relatively low electrical conductivity, conducting polymers are appealing for TEs due to their much lower thermal conductivity than inorganic TE materials. Existing studies of organic TEs have focused on finding new materials, but no attention has been paid to molecular ordering, a known strategy to improve performance in organic transistors. I have recently developed a versatile method to induce molecular alignment in solution-processed polymers by using externally applied electric fields. In 3DALIGN, I propose to use this new method to boost the electrical conductivity of polymer TEs while inducing minimal alteration in their thermal conductivity. The high-risk of this goal is mitigated by other advantages of using polymer TEs: polymers are less toxic and more abundant than inorganic TE materials; and they are easy to 3D print, enabling a simple fabrication route for large-area through-plane TE structures that will lead to novel applications. In conclusion, this project will shed light in the relationship between molecular ordering and transport properties of organic electronic materials. If successful, it will also introduce a breakthrough in the performance and feasibility of TEs.
Max ERC Funding
1 710 853 €
Duration
Start date: 2021-02-01, End date: 2026-01-31
Project acronym 3DX-FLASH
Project Probing MHz processes in 3D with X-ray microscopy
Researcher (PI) Pablo Villanueva Perez
Host Institution (HI) LUNDS UNIVERSITET
Country Sweden
Call Details Starting Grant (StG), PE4, ERC-2020-STG
Summary I aim to develop an X-ray imaging technique capable of filming processes in 3D, with a temporal resolution several orders of magnitude faster than up-to-date 3D X-ray imaging techniques.
The unique penetration power of X-rays allows us to study systems in their native environment. This property has led to the development of X-ray microtomography (µCT). µCT acquires 3D information, which determines the functionality and mechanical properties of nature, by rotating a sample with respect to the X-ray source. µCT is a crucial tool for several scientific disciplines such as physics, biology, and chemistry.
Over the last decade, µCT has become a technique capable of not only recording 3D information but also filming dynamical processes. Several breakthroughs have made this possible: i) intense X-ray sources (synchrotron light sources), ii) efficient and fast X-ray detectors, and iii) fast 3D reconstruction algorithms. Despite all of these developments, the acquisition protocols remain unchanged, i.e., the sample is only rotated faster. This fast rotation introduces forces which may alter the studied dynamics and ultimately limit the achievable temporal resolution.
My project is to establish an X-ray microscope that avoids the sample rotation, obtaining 3D information from a single X-ray flash by splitting it into nine-angularly resolved beams which illuminate the sample simultaneously. This approach, when implemented at intense X-ray sources such as synchrotron light sources and X-ray free-electron lasers, will allow the filming of natural processes with micrometer to nanometer resolution and resolve dynamics from microseconds to femtoseconds. To demonstrate its capabilities, I will study fundamental processes in cellulose fibers, a renewable biomaterial, which can replace fossil-based materials, such as plastics. This technique will open up the possibility to film dynamics in 3D to answer questions coming from industry and natural sciences at rates not accessible today.
Summary
I aim to develop an X-ray imaging technique capable of filming processes in 3D, with a temporal resolution several orders of magnitude faster than up-to-date 3D X-ray imaging techniques.
The unique penetration power of X-rays allows us to study systems in their native environment. This property has led to the development of X-ray microtomography (µCT). µCT acquires 3D information, which determines the functionality and mechanical properties of nature, by rotating a sample with respect to the X-ray source. µCT is a crucial tool for several scientific disciplines such as physics, biology, and chemistry.
Over the last decade, µCT has become a technique capable of not only recording 3D information but also filming dynamical processes. Several breakthroughs have made this possible: i) intense X-ray sources (synchrotron light sources), ii) efficient and fast X-ray detectors, and iii) fast 3D reconstruction algorithms. Despite all of these developments, the acquisition protocols remain unchanged, i.e., the sample is only rotated faster. This fast rotation introduces forces which may alter the studied dynamics and ultimately limit the achievable temporal resolution.
My project is to establish an X-ray microscope that avoids the sample rotation, obtaining 3D information from a single X-ray flash by splitting it into nine-angularly resolved beams which illuminate the sample simultaneously. This approach, when implemented at intense X-ray sources such as synchrotron light sources and X-ray free-electron lasers, will allow the filming of natural processes with micrometer to nanometer resolution and resolve dynamics from microseconds to femtoseconds. To demonstrate its capabilities, I will study fundamental processes in cellulose fibers, a renewable biomaterial, which can replace fossil-based materials, such as plastics. This technique will open up the possibility to film dynamics in 3D to answer questions coming from industry and natural sciences at rates not accessible today.
Max ERC Funding
1 999 213 €
Duration
Start date: 2021-03-01, End date: 2026-02-28
Project acronym 4D-BIOMAP
Project Biomechanical Stimulation based on 4D Printed Magneto-Active Polymers
Researcher (PI) DANIEL GARCIA GONZALEZ
Host Institution (HI) UNIVERSIDAD CARLOS III DE MADRID
Country Spain
Call Details Starting Grant (StG), PE8, ERC-2020-STG
Summary MAPs are polymer-based composites that respond to magnetic fields with large deformation or tuneable mechanical properties. I aim to apply heterogeneous 3D printed MAPs as modifiable substrates to support biological structures which can have their deformation state and stiffness controlled by the external application of magnetic stimuli. Such mechanical stimulation has an important role on biological structures leading to alterations in functional responses, morphological changes and activation of growth or healing processes. Current bottlenecks preventing progress in this field are a lack of: a) appropriate experimental methodologies to enable characterisation of the behaviour of these materials; b) fundamental theoretical underpinnings to support the design and application of these new materials. The first step is to undertake in depth characterisation and assessment of 4D printed MAPs to create a detailed understanding of the underlying physics controlling the interactions between the polymeric matrices and embedded magnetic particles during application of mechanical and/or magnetic loadings. I will then culture biological structures on the novel 4D printed MAPs to create a ‘designed’ biostructure with specified and controllable responses to a given magnetic stimulus. These novel biostructures will be assessed using three applications: a) astrocyte cellular networks, b) neuronal circuits and c) astrocyte-neuronal networks. The evaluation of cellular damage, morphological and physiological alterations will validate the performance of the new biostructures and also contribute new understanding to the effects of deformation and stiffness gradients during glial scarring on physiological functions of central nervous system cells. The resulting deep understanding of magneto-mechanics of MAPs and their further development for controllable stimulation devices, will enable the international consolidation of my research group within the mechanics and bioengineering fields.
Summary
MAPs are polymer-based composites that respond to magnetic fields with large deformation or tuneable mechanical properties. I aim to apply heterogeneous 3D printed MAPs as modifiable substrates to support biological structures which can have their deformation state and stiffness controlled by the external application of magnetic stimuli. Such mechanical stimulation has an important role on biological structures leading to alterations in functional responses, morphological changes and activation of growth or healing processes. Current bottlenecks preventing progress in this field are a lack of: a) appropriate experimental methodologies to enable characterisation of the behaviour of these materials; b) fundamental theoretical underpinnings to support the design and application of these new materials. The first step is to undertake in depth characterisation and assessment of 4D printed MAPs to create a detailed understanding of the underlying physics controlling the interactions between the polymeric matrices and embedded magnetic particles during application of mechanical and/or magnetic loadings. I will then culture biological structures on the novel 4D printed MAPs to create a ‘designed’ biostructure with specified and controllable responses to a given magnetic stimulus. These novel biostructures will be assessed using three applications: a) astrocyte cellular networks, b) neuronal circuits and c) astrocyte-neuronal networks. The evaluation of cellular damage, morphological and physiological alterations will validate the performance of the new biostructures and also contribute new understanding to the effects of deformation and stiffness gradients during glial scarring on physiological functions of central nervous system cells. The resulting deep understanding of magneto-mechanics of MAPs and their further development for controllable stimulation devices, will enable the international consolidation of my research group within the mechanics and bioengineering fields.
Max ERC Funding
1 499 625 €
Duration
Start date: 2021-01-01, End date: 2025-12-31
Project acronym ACTIVE_ADAPTIVE
Project Active and Adaptive: Reconfigurable Active Colloids with Internal Feedback and Communication Schemes
Researcher (PI) Lucio ISA
Host Institution (HI) EIDGENOESSISCHE TECHNISCHE HOCHSCHULE ZUERICH
Country Switzerland
Call Details Consolidator Grant (CoG), PE3, ERC-2020-COG
Summary The vision of creating autonomous materials constituted of microscale motile units promises to disrupt a broad range of technologies but is still far beyond our reach. Inspired by nature, these materials are active, i.e. they convert available energy into functions, and adaptive, i.e. they respond to stimuli by reconfiguring via internal feedback and signalling schemes. In order to progress, we need to rethink the way in which we design, fabricate and control synthetic active units, aka active colloids or artificial microswimmers.
I propose an innovative approach that combines colloidal synthesis, assembly and actuation with nanofabrication and the implementation of feedback to realize a new class of active colloids. Borrowing ideas from soft-robotic systems, we aim to realize and study “cyber-free” artificial microswimmers, which, in addition to on-board energy conversion, present internal degrees of freedom allowing for sensing, feedback and communication pathways ultimately to be regulated without external intervention. In particular, we will: 1) Numerically and experimentally implement feedback schemes to regulate single-particle motility and collective behaviour based on control theory. 2) Use a unique combination of capillary assembly and two-photon nanolithography to create shape-shifting active colloids that autonomously regulate their motility based on stimuli orthogonal to their propulsion schemes. 3) Create “transmitting” and “receiving” active colloids, sending and sensing chemical signals (pH changes), to regulate their motility.
By introducing strong coupling between particles, and with stimuli beyond classical colloidal interactions, this proposal will enable a forward leap in the study of the emergent physics of active systems, as required to realize the vision of autonomous materials and microscale devices.
Summary
The vision of creating autonomous materials constituted of microscale motile units promises to disrupt a broad range of technologies but is still far beyond our reach. Inspired by nature, these materials are active, i.e. they convert available energy into functions, and adaptive, i.e. they respond to stimuli by reconfiguring via internal feedback and signalling schemes. In order to progress, we need to rethink the way in which we design, fabricate and control synthetic active units, aka active colloids or artificial microswimmers.
I propose an innovative approach that combines colloidal synthesis, assembly and actuation with nanofabrication and the implementation of feedback to realize a new class of active colloids. Borrowing ideas from soft-robotic systems, we aim to realize and study “cyber-free” artificial microswimmers, which, in addition to on-board energy conversion, present internal degrees of freedom allowing for sensing, feedback and communication pathways ultimately to be regulated without external intervention. In particular, we will: 1) Numerically and experimentally implement feedback schemes to regulate single-particle motility and collective behaviour based on control theory. 2) Use a unique combination of capillary assembly and two-photon nanolithography to create shape-shifting active colloids that autonomously regulate their motility based on stimuli orthogonal to their propulsion schemes. 3) Create “transmitting” and “receiving” active colloids, sending and sensing chemical signals (pH changes), to regulate their motility.
By introducing strong coupling between particles, and with stimuli beyond classical colloidal interactions, this proposal will enable a forward leap in the study of the emergent physics of active systems, as required to realize the vision of autonomous materials and microscale devices.
Max ERC Funding
1 997 718 €
Duration
Start date: 2021-05-01, End date: 2026-04-30
Project acronym ADAPT
Project Autoxidation of Anthropogenic Volatile Organic Compounds (AVOC) as a Source of Urban Air Pollution
Researcher (PI) Matti Rissanen
Host Institution (HI) TAMPEREEN KORKEAKOULUSAATIO SR
Country Finland
Call Details Consolidator Grant (CoG), PE10, ERC-2020-COG
Summary Previous efforts to raise living standards have been based on relentlessly increasing combustion, causing environmental destruction at all scales. In addition to climate-warming CO2, fossil fuel combustion also produces a large number of organic compounds and particulate matter, which deteriorate air quality.
The atmosphere is cleansed from such pollutants by gas-phase oxidation reactions, which are invariably mediated by peroxy radicals (RO2). Oxidation transforms initially volatile and water-insoluble hydrocarbons into water-soluble forms (ultimately CO2), enabling scavenging by liquid droplets. A minor but crucially important alternative oxidation pathway leads to oxidative molecular growth, and formation of atmospheric aerosols. Aerosols impart a huge influence on the atmosphere, from local air quality issues to global climate forcing, yet their formation mechanisms and structures of organic aerosol precursors remains elusive.
In a paradigm change, RO2 was recently found to undergo autoxidation, enabling rapid aerosol precursor formation even at sub-second time-scales – in stark contrast to the long processing times (days - weeks) previously assumed to be necessary. We have shown how abundant biogenic hydrocarbons (BVOC) autoxidize, but due to key structural differences, the same pathways are not available for anthropogenic hydrocarbons (AVOC), and thus they were not expected to autoxidize. My preliminary experiments reveal that AVOCs do autoxidize, but the mechanism enabling this remain unknown. Crucially, the co-reactants shown to inhibit BVOC seem to enforce AVOC autoxidation – potentially explaining the recent mysterious discovery of new-particle formation in polluted megacities. In ADAPT, I will use a combination of novel mass spectrometric detection methods fortified by theoretical calculations, to solve the mechanism of AVOC autoxidation. This will directly assist both air quality management, and the design of cleaner fuels and engines.
Summary
Previous efforts to raise living standards have been based on relentlessly increasing combustion, causing environmental destruction at all scales. In addition to climate-warming CO2, fossil fuel combustion also produces a large number of organic compounds and particulate matter, which deteriorate air quality.
The atmosphere is cleansed from such pollutants by gas-phase oxidation reactions, which are invariably mediated by peroxy radicals (RO2). Oxidation transforms initially volatile and water-insoluble hydrocarbons into water-soluble forms (ultimately CO2), enabling scavenging by liquid droplets. A minor but crucially important alternative oxidation pathway leads to oxidative molecular growth, and formation of atmospheric aerosols. Aerosols impart a huge influence on the atmosphere, from local air quality issues to global climate forcing, yet their formation mechanisms and structures of organic aerosol precursors remains elusive.
In a paradigm change, RO2 was recently found to undergo autoxidation, enabling rapid aerosol precursor formation even at sub-second time-scales – in stark contrast to the long processing times (days - weeks) previously assumed to be necessary. We have shown how abundant biogenic hydrocarbons (BVOC) autoxidize, but due to key structural differences, the same pathways are not available for anthropogenic hydrocarbons (AVOC), and thus they were not expected to autoxidize. My preliminary experiments reveal that AVOCs do autoxidize, but the mechanism enabling this remain unknown. Crucially, the co-reactants shown to inhibit BVOC seem to enforce AVOC autoxidation – potentially explaining the recent mysterious discovery of new-particle formation in polluted megacities. In ADAPT, I will use a combination of novel mass spectrometric detection methods fortified by theoretical calculations, to solve the mechanism of AVOC autoxidation. This will directly assist both air quality management, and the design of cleaner fuels and engines.
Max ERC Funding
2 689 147 €
Duration
Start date: 2021-02-01, End date: 2026-01-31
Project acronym AeroSurf
Project Comprehensive Investigations of Aerosol Droplet Surfaces and Their Climate Impacts
Researcher (PI) Bryan BZDEK
Host Institution (HI) UNIVERSITY OF BRISTOL
Country United Kingdom
Call Details Starting Grant (StG), PE10, ERC-2020-STG
Summary By serving as cloud droplet seeds, aerosols represent the largest negative (cooling) and most uncertain climate forcing. Particulate matter is also a major contributor to air pollution, attributed to ~7 million annual deaths. Aerosol surfaces hold the greatest source of uncertainty for atmospheric chemistry and climate impacts. Surfactants are now routinely identified within atmospheric aerosol samples, and surface tension governs the fraction of particles that activate into cloud droplets, significantly impacting aerosol-cloud climate effects. Sunlight-driven interfacial reactions have recently emerged as important modifiers of atmospheric composition and proceed via unique pathways relative to bulk solutions. A complete understanding of aerosol climate and health impacts requires detailed knowledge of aerosol surface composition and reactivity. However, few approaches directly interrogate droplet surfaces, hindering incorporation of surface-mediated processes into climate and air quality models. This project will study directly the droplet-air interface of picolitre droplets in size ranges relevant to growing cloud droplets to develop a comprehensive, molecular level understanding of interfacial composition, reactivity, and climate and health impacts. Aerosol droplet surfaces will be studied with novel, sensitive approaches. The dynamic and equilibrium partitioning of surfactants to aerosol droplet surfaces will be investigated directly for the first time, providing information required for accurate cloud droplet activation predictions. Entirely new approaches to selectively analyse the surface and bulk molecular composition of a levitated micron-sized droplet by mass spectrometry will allow direct investigation of chemistry on aerosol surfaces. Together, these approaches will address outstanding questions in interfacial photochemistry, link directly droplet surface tension to climate impacts, and resolve a poorly understood aspect of aerosol chemistry.
Summary
By serving as cloud droplet seeds, aerosols represent the largest negative (cooling) and most uncertain climate forcing. Particulate matter is also a major contributor to air pollution, attributed to ~7 million annual deaths. Aerosol surfaces hold the greatest source of uncertainty for atmospheric chemistry and climate impacts. Surfactants are now routinely identified within atmospheric aerosol samples, and surface tension governs the fraction of particles that activate into cloud droplets, significantly impacting aerosol-cloud climate effects. Sunlight-driven interfacial reactions have recently emerged as important modifiers of atmospheric composition and proceed via unique pathways relative to bulk solutions. A complete understanding of aerosol climate and health impacts requires detailed knowledge of aerosol surface composition and reactivity. However, few approaches directly interrogate droplet surfaces, hindering incorporation of surface-mediated processes into climate and air quality models. This project will study directly the droplet-air interface of picolitre droplets in size ranges relevant to growing cloud droplets to develop a comprehensive, molecular level understanding of interfacial composition, reactivity, and climate and health impacts. Aerosol droplet surfaces will be studied with novel, sensitive approaches. The dynamic and equilibrium partitioning of surfactants to aerosol droplet surfaces will be investigated directly for the first time, providing information required for accurate cloud droplet activation predictions. Entirely new approaches to selectively analyse the surface and bulk molecular composition of a levitated micron-sized droplet by mass spectrometry will allow direct investigation of chemistry on aerosol surfaces. Together, these approaches will address outstanding questions in interfacial photochemistry, link directly droplet surface tension to climate impacts, and resolve a poorly understood aspect of aerosol chemistry.
Max ERC Funding
2 315 245 €
Duration
Start date: 2021-02-01, End date: 2026-01-31
Project acronym AHH-OMICS
Project Understanding collective mechanisms of cell fate regulation using single-cell genomics
Researcher (PI) Steffen Rulands
Host Institution (HI) MAX-PLANCK-GESELLSCHAFT ZUR FORDERUNG DER WISSENSCHAFTEN EV
Country Germany
Call Details Starting Grant (StG), PE3, ERC-2020-STG
Summary Biological systems rely on an influx of energy to build and maintain complex spatio-temporal structures. A striking example of this is the self-organisation of cells into tissues, which relies on an interplay of molecular programs and tissue-level feedback. The mechanistic basis underlying these processes is poorly understood. The recent advent of single-cell sequencing technologies for the first time gives the opportunity to probe these processes with unprecedented molecular resolution in vivo. Biological function, however, relies on collective processes on the cellular scale which emerge from many interactions on the microscopic scale. But what can we learn about such collective processes from detailed empirical information on the molecular scale? Concepts from non-equilibrium statistical physics provide a powerful framework to understand collective processes underlying the self-organisation of cells. In the proposed research endeavour, we will combine the possibilities of novel single-cell technologies with methods from non-equilibrium statistical physics to understand collective processes regulating cellular behaviour. Using this conceptually new approach, we will 1) unveil collective epigenetic processes during differentiation, reprogramming and ageing, 2) determine how the interplay between different layers of regulation leads to the emergence of mesoscopic spatio-temporal structures in vivo, and 3) understand universal fluctuations in gene expression to unveil mechanistic principles of cellular decisions. Our theoretical work will be challenged by single-cell sequencing experiments performed by our collaborators. We will overcome important conceptual limitations in an emerging technology in biology and pioneer the application of methods from non-equilibrium statistical physics to single-cell genomics. At the same time, we take an interdisciplinary approach to tackle questions at the frontier of non-equilibrium physics.
Summary
Biological systems rely on an influx of energy to build and maintain complex spatio-temporal structures. A striking example of this is the self-organisation of cells into tissues, which relies on an interplay of molecular programs and tissue-level feedback. The mechanistic basis underlying these processes is poorly understood. The recent advent of single-cell sequencing technologies for the first time gives the opportunity to probe these processes with unprecedented molecular resolution in vivo. Biological function, however, relies on collective processes on the cellular scale which emerge from many interactions on the microscopic scale. But what can we learn about such collective processes from detailed empirical information on the molecular scale? Concepts from non-equilibrium statistical physics provide a powerful framework to understand collective processes underlying the self-organisation of cells. In the proposed research endeavour, we will combine the possibilities of novel single-cell technologies with methods from non-equilibrium statistical physics to understand collective processes regulating cellular behaviour. Using this conceptually new approach, we will 1) unveil collective epigenetic processes during differentiation, reprogramming and ageing, 2) determine how the interplay between different layers of regulation leads to the emergence of mesoscopic spatio-temporal structures in vivo, and 3) understand universal fluctuations in gene expression to unveil mechanistic principles of cellular decisions. Our theoretical work will be challenged by single-cell sequencing experiments performed by our collaborators. We will overcome important conceptual limitations in an emerging technology in biology and pioneer the application of methods from non-equilibrium statistical physics to single-cell genomics. At the same time, we take an interdisciplinary approach to tackle questions at the frontier of non-equilibrium physics.
Max ERC Funding
1 489 500 €
Duration
Start date: 2021-01-01, End date: 2025-12-31
Project acronym AI-DEMON
Project Artificial intelligence design of molecular nano-magnets and molecular qubits
Researcher (PI) Alessandro LUNGHI
Host Institution (HI) THE PROVOST, FELLOWS, FOUNDATION SCHOLARS & THE OTHER MEMBERS OF BOARD, OF THE COLLEGE OF THE HOLY & UNDIVIDED TRINITY OF QUEEN ELIZABETH NEAR DUBLIN
Country Ireland
Call Details Starting Grant (StG), PE4, ERC-2020-STG
Summary As technologies based on semiconductors and ferromagnets are reaching their limits in computational and memory-storage capabilities, new technologies based on spin are emerging as alternative. Magnetic molecules represent the ultimate small-scale magnetic unit that can be synthesized and processed into a device for spintronics and quantum computing applications but their use is confined to very low temperatures. The grand challenge of this proposal is to design magnetic molecules with long spin lifetime at ambient temperature by tuning the main microscopic interaction responsible for spin relaxation: the spin-phonon coupling. AI-DEMON will address this challenge by developing a novel first-principles and machine-learning computational framework able to cover all the essential aspects of the design of new coordination compounds with tailored properties. AI-DEMON has three main objectives, each one representing a major contribution to the field: i) I will unveil the mechanism of spin-phonon relaxation in magnetic molecules by developing a quantitative first-principles spin relaxation theory, ii) I will efficiently explore the chemical space of magnetic coordination compounds by developing a universal machine-learning model able to predict vibrational and magnetic properties, and iii) I will design molecular prototypes with tailored magnetic and vibrational properties by developing generative machine-learning methods. Preliminary results on spin relaxation theory and machine-learning applied to magnetic properties show great promise and set the cornerstone of the project. The use of novel methodologies, such as machine learning and first-principles spin dynamics, represent a strong disruption in the current approach to theoretical modelling and discovery of new magnetic molecules and will propel the field into a new and modern era. Significant impact beyond the field of molecular magnetism, e.g. bio-inorganic chemistry and solid-state qubits, can also be anticipated.
Summary
As technologies based on semiconductors and ferromagnets are reaching their limits in computational and memory-storage capabilities, new technologies based on spin are emerging as alternative. Magnetic molecules represent the ultimate small-scale magnetic unit that can be synthesized and processed into a device for spintronics and quantum computing applications but their use is confined to very low temperatures. The grand challenge of this proposal is to design magnetic molecules with long spin lifetime at ambient temperature by tuning the main microscopic interaction responsible for spin relaxation: the spin-phonon coupling. AI-DEMON will address this challenge by developing a novel first-principles and machine-learning computational framework able to cover all the essential aspects of the design of new coordination compounds with tailored properties. AI-DEMON has three main objectives, each one representing a major contribution to the field: i) I will unveil the mechanism of spin-phonon relaxation in magnetic molecules by developing a quantitative first-principles spin relaxation theory, ii) I will efficiently explore the chemical space of magnetic coordination compounds by developing a universal machine-learning model able to predict vibrational and magnetic properties, and iii) I will design molecular prototypes with tailored magnetic and vibrational properties by developing generative machine-learning methods. Preliminary results on spin relaxation theory and machine-learning applied to magnetic properties show great promise and set the cornerstone of the project. The use of novel methodologies, such as machine learning and first-principles spin dynamics, represent a strong disruption in the current approach to theoretical modelling and discovery of new magnetic molecules and will propel the field into a new and modern era. Significant impact beyond the field of molecular magnetism, e.g. bio-inorganic chemistry and solid-state qubits, can also be anticipated.
Max ERC Funding
1 499 786 €
Duration
Start date: 2021-01-01, End date: 2025-12-31
Project acronym AlCHIMIE
Project From hydrocarbons to original chiral building blocks: new solutions for sustainable & asymmetric CH functionalization of alkanes
Researcher (PI) Joanna WENCEL-DELORD
Host Institution (HI) CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE CNRS
Country France
Call Details Starting Grant (StG), PE5, ERC-2020-STG
Summary Over the last decade, major environmental concerns, a growing worldwide population and an increasing energy demand, combined with the depletion of natural resources, have become crucial issues. Sustainable chemistry-ably to supply society with key chemical products in an eco-compatible manner-has therefore rapidly become an urgent challenge. The AlCHiMIE aims at providing new solutions towards this important defy by developing a set of complementary approaches to convert hydrocarbons, the simplest feedstock, into high value-added chiral alkanes-essential building blocks for medicinal chemistry. Two approaches are thus proposed. First, undirected, metal-free functionalization of hydrocarbons will be achieved by means of regio- and stereo-selective hypervalent bromine-enabled C-H functionalization. This unique reactivity will be attaint by discovering a largely uncharted, yet extremely appealing field of bromanes. The second approach concerns earth-abundant metal-catalyzed C(sp3)-H activation. To obviate the inherent difficulties of this field, namely the low reactivity of alkanes and arduous stereoinduction while using 3d metals, I will develop bifunctional ligands for Co- and Ni-catalyzed C-H activation. In addition to the role of metal coordination, these ligands featuring a second coordinating motif, will enhance the metallation event and will promote the substrate’s activation, thus unlocking the door towards previously inaccessible modes of reactivity. The combination of both strategies will allow unprecedented hydrocarbon valorization by means of undirected, hypervalent bromine-enabled first functionalization followed by exploiting the newly installed coordinating motif to promote directed, asymmetric Co- and Ni-catalyzed C-H activations. Finally, I will also endeavor in establishing new reactivities arising from the application of diversely substituted hypervalent bromines as coupling partners in enantioselective Co- and Ni-catalyzed C-H activations.
Summary
Over the last decade, major environmental concerns, a growing worldwide population and an increasing energy demand, combined with the depletion of natural resources, have become crucial issues. Sustainable chemistry-ably to supply society with key chemical products in an eco-compatible manner-has therefore rapidly become an urgent challenge. The AlCHiMIE aims at providing new solutions towards this important defy by developing a set of complementary approaches to convert hydrocarbons, the simplest feedstock, into high value-added chiral alkanes-essential building blocks for medicinal chemistry. Two approaches are thus proposed. First, undirected, metal-free functionalization of hydrocarbons will be achieved by means of regio- and stereo-selective hypervalent bromine-enabled C-H functionalization. This unique reactivity will be attaint by discovering a largely uncharted, yet extremely appealing field of bromanes. The second approach concerns earth-abundant metal-catalyzed C(sp3)-H activation. To obviate the inherent difficulties of this field, namely the low reactivity of alkanes and arduous stereoinduction while using 3d metals, I will develop bifunctional ligands for Co- and Ni-catalyzed C-H activation. In addition to the role of metal coordination, these ligands featuring a second coordinating motif, will enhance the metallation event and will promote the substrate’s activation, thus unlocking the door towards previously inaccessible modes of reactivity. The combination of both strategies will allow unprecedented hydrocarbon valorization by means of undirected, hypervalent bromine-enabled first functionalization followed by exploiting the newly installed coordinating motif to promote directed, asymmetric Co- and Ni-catalyzed C-H activations. Finally, I will also endeavor in establishing new reactivities arising from the application of diversely substituted hypervalent bromines as coupling partners in enantioselective Co- and Ni-catalyzed C-H activations.
Max ERC Funding
1 499 800 €
Duration
Start date: 2021-06-01, End date: 2026-05-31
Project acronym Allosteric-CRISPR
Project Computational Investigations of Allostery between Proteins and Nucleic Acids in CRISPR-Cas9
Researcher (PI) Giulia Palermo
Host Institution (HI) TECHNISCHE UNIVERSITAET MUENCHEN
Country Germany
Call Details Starting Grant (StG), PE4, ERC-2020-STG
Summary Allostery is a fundamental property of proteins, which regulates biochemical information transfer between spatially distant sites. Many emerging allosteric targets are large protein/nucleic acid complexes responsible for genome editing and regulation, whose underlying signaling remains poorly understood. Here, we focus on CRISPR-Cas9, a large nucleoprotein complex widely employed as a genome editing tool with enormous promises for medicine and biotechnology. In this system, an intricate allosteric signaling is suggested to span the multi-domain Cas9 protein and its associated nucleic acids, controlling the system’s function and specificity. However, in spite of extensive experimental characterization, the molecular basis for this allosteric response are largely unknown, hampering also efficient engineering for improving its genome editing capability. Allosteric-CRISPR will investigate the allosteric regulation in CRISPR-Cas9 by introducing a novel synergistic approach. This will implement the combination of state-of-the-art theoretical methods, including enhanced and multiscale approaches based on classical and ab-initio methods, with network models derived from graph theory and novel centrality analyses that are emerging as powerful to investigate allostery. This will create an innovative protocol that will enable determining the allosteric network of communication over multiple timescales, as well as the relation between allostery and catalysis, which remains unaddressed through classical approaches. This novel way to describe allostery can impact future studies of large nucleoprotein complexes, including newly discovered CRISPR systems, which are governed by similar allosteric rules and hold tremendous potential for genome editing. Finally, by delivering fundamental knowledge on the basic mechanisms underlying genome editing, Allosteric-CRISPR will help the design of improved genome editing tools, impacting their application across the field of life sciences.
Summary
Allostery is a fundamental property of proteins, which regulates biochemical information transfer between spatially distant sites. Many emerging allosteric targets are large protein/nucleic acid complexes responsible for genome editing and regulation, whose underlying signaling remains poorly understood. Here, we focus on CRISPR-Cas9, a large nucleoprotein complex widely employed as a genome editing tool with enormous promises for medicine and biotechnology. In this system, an intricate allosteric signaling is suggested to span the multi-domain Cas9 protein and its associated nucleic acids, controlling the system’s function and specificity. However, in spite of extensive experimental characterization, the molecular basis for this allosteric response are largely unknown, hampering also efficient engineering for improving its genome editing capability. Allosteric-CRISPR will investigate the allosteric regulation in CRISPR-Cas9 by introducing a novel synergistic approach. This will implement the combination of state-of-the-art theoretical methods, including enhanced and multiscale approaches based on classical and ab-initio methods, with network models derived from graph theory and novel centrality analyses that are emerging as powerful to investigate allostery. This will create an innovative protocol that will enable determining the allosteric network of communication over multiple timescales, as well as the relation between allostery and catalysis, which remains unaddressed through classical approaches. This novel way to describe allostery can impact future studies of large nucleoprotein complexes, including newly discovered CRISPR systems, which are governed by similar allosteric rules and hold tremendous potential for genome editing. Finally, by delivering fundamental knowledge on the basic mechanisms underlying genome editing, Allosteric-CRISPR will help the design of improved genome editing tools, impacting their application across the field of life sciences.
Max ERC Funding
1 399 632 €
Duration
Start date: 2021-08-01, End date: 2026-07-31
