Project acronym 2O2ACTIVATION
Project Development of Direct Dehydrogenative Couplings mediated by Dioxygen
Researcher (PI) Frederic William Patureau
Host Institution (HI) RHEINISCH-WESTFAELISCHE TECHNISCHE HOCHSCHULE AACHEN
Call Details Starting Grant (StG), PE5, ERC-2016-STG
Summary The field of C-H bond activation has evolved at an exponential pace in the last 15 years. What appeals most in those novel synthetic techniques is clear: they bypass the pre-activation steps usually required in traditional cross-coupling chemistry by directly metalating C-H bonds. Many C-H bond functionalizations today however, rely on poorly atom and step efficient oxidants, leading to significant and costly chemical waste, thereby seriously undermining the overall sustainability of those methods. As restrictions in sustainability regulations will further increase, and the cost of certain chemical commodities will rise, atom efficiency in organic synthesis remains a top priority for research.
The aim of 2O2ACTIVATION is to develop novel technologies utilizing O2 as sole terminal oxidant in order to allow useful, extremely sustainable, thermodynamically challenging, dehydrogenative C-N and C-O bond forming coupling reactions. However, the moderate reactivity of O2 towards many catalysts constitutes a major challenge. 2O2ACTIVATION will pioneer the design of new catalysts based on the ultra-simple propene motive, capable of direct activation of O2 for C-H activation based cross-couplings. The project is divided into 3 major lines: O2 activation using propene and its analogues (propenoids), 1) without metal or halide, 2) with hypervalent halide catalysis, 3) with metal catalyzed C-H activation.
The philosophy of 2O2ACTIVATION is to focus C-H functionalization method development on the oxidative event.
Consequently, 2O2ACTIVATION breakthroughs will dramatically shortcut synthetic routes through the use of inactivated, unprotected, and readily available building blocks; and thus should be easily scalable. This will lead to a strong decrease in the costs related to the production of many essential chemicals, while preserving the environment (water as terminal by-product). The resulting novels coupling methods will thus have a lasting impact on the chemical industry.
Summary
The field of C-H bond activation has evolved at an exponential pace in the last 15 years. What appeals most in those novel synthetic techniques is clear: they bypass the pre-activation steps usually required in traditional cross-coupling chemistry by directly metalating C-H bonds. Many C-H bond functionalizations today however, rely on poorly atom and step efficient oxidants, leading to significant and costly chemical waste, thereby seriously undermining the overall sustainability of those methods. As restrictions in sustainability regulations will further increase, and the cost of certain chemical commodities will rise, atom efficiency in organic synthesis remains a top priority for research.
The aim of 2O2ACTIVATION is to develop novel technologies utilizing O2 as sole terminal oxidant in order to allow useful, extremely sustainable, thermodynamically challenging, dehydrogenative C-N and C-O bond forming coupling reactions. However, the moderate reactivity of O2 towards many catalysts constitutes a major challenge. 2O2ACTIVATION will pioneer the design of new catalysts based on the ultra-simple propene motive, capable of direct activation of O2 for C-H activation based cross-couplings. The project is divided into 3 major lines: O2 activation using propene and its analogues (propenoids), 1) without metal or halide, 2) with hypervalent halide catalysis, 3) with metal catalyzed C-H activation.
The philosophy of 2O2ACTIVATION is to focus C-H functionalization method development on the oxidative event.
Consequently, 2O2ACTIVATION breakthroughs will dramatically shortcut synthetic routes through the use of inactivated, unprotected, and readily available building blocks; and thus should be easily scalable. This will lead to a strong decrease in the costs related to the production of many essential chemicals, while preserving the environment (water as terminal by-product). The resulting novels coupling methods will thus have a lasting impact on the chemical industry.
Max ERC Funding
1 489 823 €
Duration
Start date: 2017-03-01, End date: 2022-02-28
Project acronym 4-TOPS
Project Four experiments in Topological Superconductivity.
Researcher (PI) Laurens Molenkamp
Host Institution (HI) JULIUS-MAXIMILIANS-UNIVERSITAT WURZBURG
Call Details Advanced Grant (AdG), PE3, ERC-2016-ADG
Summary Topological materials have developed rapidly in recent years, with my previous ERC-AG project 3-TOP playing a major role in this development. While so far no bulk topological superconductor has been unambiguously demonstrated, their properties can be studied in a very flexible manner by inducing superconductivity through the proximity effect into the surface or edge states of a topological insulator. In 4-TOPS we will explore the possibilities of this approach in full, and conduct a thorough study of induced superconductivity in both two and three dimensional HgTe based topological insulators. The 4 avenues we will follow are:
-SQUID based devices to investigate full phase dependent spectroscopy of the gapless Andreev bound state by studying their Josephson radiation and current-phase relationships.
-Experiments aimed at providing unambiguous proof of localized Majorana states in TI junctions by studying tunnelling transport into such states.
-Attempts to induce superconductivity in Quantum Hall states with the aim of creating a chiral topological superconductor. These chiral superconductors host Majorana fermions at their edges, which, at least in the case of a single QH edge mode, follow non-Abelian statistics and are therefore promising for explorations in topological quantum computing.
-Studies of induced superconductivity in Weyl semimetals, a completely unexplored state of matter.
Taken together, these four sets of experiments will greatly enhance our understanding of topological superconductivity, which is not only a subject of great academic interest as it constitutes the study of new phases of matter, but also has potential application in the field of quantum information processing.
Summary
Topological materials have developed rapidly in recent years, with my previous ERC-AG project 3-TOP playing a major role in this development. While so far no bulk topological superconductor has been unambiguously demonstrated, their properties can be studied in a very flexible manner by inducing superconductivity through the proximity effect into the surface or edge states of a topological insulator. In 4-TOPS we will explore the possibilities of this approach in full, and conduct a thorough study of induced superconductivity in both two and three dimensional HgTe based topological insulators. The 4 avenues we will follow are:
-SQUID based devices to investigate full phase dependent spectroscopy of the gapless Andreev bound state by studying their Josephson radiation and current-phase relationships.
-Experiments aimed at providing unambiguous proof of localized Majorana states in TI junctions by studying tunnelling transport into such states.
-Attempts to induce superconductivity in Quantum Hall states with the aim of creating a chiral topological superconductor. These chiral superconductors host Majorana fermions at their edges, which, at least in the case of a single QH edge mode, follow non-Abelian statistics and are therefore promising for explorations in topological quantum computing.
-Studies of induced superconductivity in Weyl semimetals, a completely unexplored state of matter.
Taken together, these four sets of experiments will greatly enhance our understanding of topological superconductivity, which is not only a subject of great academic interest as it constitutes the study of new phases of matter, but also has potential application in the field of quantum information processing.
Max ERC Funding
2 497 567 €
Duration
Start date: 2017-06-01, End date: 2022-05-31
Project acronym AGNOSTIC
Project Actively Enhanced Cognition based Framework for Design of Complex Systems
Researcher (PI) Björn Ottersten
Host Institution (HI) UNIVERSITE DU LUXEMBOURG
Call Details Advanced Grant (AdG), PE7, ERC-2016-ADG
Summary Parameterized mathematical models have been central to the understanding and design of communication, networking, and radar systems. However, they often lack the ability to model intricate interactions innate in complex systems. On the other hand, data-driven approaches do not need explicit mathematical models for data generation and have a wider applicability at the cost of flexibility. These approaches need labelled data, representing all the facets of the system interaction with the environment. With the aforementioned systems becoming increasingly complex with intricate interactions and operating in dynamic environments, the number of system configurations can be rather large leading to paucity of labelled data. Thus there are emerging networks of systems of critical importance whose cognition is not effectively covered by traditional approaches. AGNOSTIC uses the process of exploration through system probing and exploitation of observed data in an iterative manner drawing upon traditional model-based approaches and data-driven discriminative learning to enhance functionality, performance, and robustness through the notion of active cognition. AGNOSTIC clearly departs from a passive assimilation of data and aims to formalize the exploitation/exploration framework in dynamic environments. The development of this framework in three applications areas is central to AGNOSTIC. The project aims to provide active cognition in radar to learn the environment and other active systems to ensure situational awareness and coexistence; to apply active probing in radio access networks to infer network behaviour towards spectrum sharing and self-configuration; and to learn and adapt to user demand for content distribution in caching networks, drastically improving network efficiency. Although these cognitive systems interact with the environment in very different ways, sufficient abstraction allows cross-fertilization of insights and approaches motivating their joint treatment.
Summary
Parameterized mathematical models have been central to the understanding and design of communication, networking, and radar systems. However, they often lack the ability to model intricate interactions innate in complex systems. On the other hand, data-driven approaches do not need explicit mathematical models for data generation and have a wider applicability at the cost of flexibility. These approaches need labelled data, representing all the facets of the system interaction with the environment. With the aforementioned systems becoming increasingly complex with intricate interactions and operating in dynamic environments, the number of system configurations can be rather large leading to paucity of labelled data. Thus there are emerging networks of systems of critical importance whose cognition is not effectively covered by traditional approaches. AGNOSTIC uses the process of exploration through system probing and exploitation of observed data in an iterative manner drawing upon traditional model-based approaches and data-driven discriminative learning to enhance functionality, performance, and robustness through the notion of active cognition. AGNOSTIC clearly departs from a passive assimilation of data and aims to formalize the exploitation/exploration framework in dynamic environments. The development of this framework in three applications areas is central to AGNOSTIC. The project aims to provide active cognition in radar to learn the environment and other active systems to ensure situational awareness and coexistence; to apply active probing in radio access networks to infer network behaviour towards spectrum sharing and self-configuration; and to learn and adapt to user demand for content distribution in caching networks, drastically improving network efficiency. Although these cognitive systems interact with the environment in very different ways, sufficient abstraction allows cross-fertilization of insights and approaches motivating their joint treatment.
Max ERC Funding
2 499 595 €
Duration
Start date: 2017-10-01, End date: 2022-09-30
Project acronym AMPLIPORE
Project Understanding negative gas adsorption in highly porous networks for the design of pressure amplifying materials
Researcher (PI) Stefan Kaskel
Host Institution (HI) TECHNISCHE UNIVERSITAET DRESDEN
Call Details Advanced Grant (AdG), PE5, ERC-2016-ADG
Summary Negative gas adsorption (NGA) is a new, counterintuitive and paradoxical phenomenon, for the first time
reported by my group in 2016: Normal solid materials with significant outer or inner surface area always
take up gas when the pressure in the surrounding reservoir is increased (adsorption). NGA networks instead
react at a certain point in the opposite direction: They release gas upon external pressure increase, leading to
an overall pressure amplification in a closed system. Comparable phenomena have never been reported
before. What is so exciting about NGA? We have a unique material in hand, that counteracts to an external
force by force amplification.
So far NGA has solely been observed in one of our new coordination polymers, featuring a colossal selfcompression
associated with a mesopore-to-micropore transformation. Gas pressure amplifying materials
could lead to important innovations in gas releasing rescue systems, pneumatic control systems (production,
transportation), micropumps, microfluidic devices, pneumatic actuators, and artificial lungs. A fundamental
understanding of the physical mechanisms, structures, and thermodynamic boundary conditions is an
essential prerequisite for any industrial application of this counterintuitive phenomenon.
Combining strong synthetic methodologies with advanced analytical techniques, AMPLIPORE will elucidate
the characteristic molecular and mesoscopic materials signatures as well as thermodynamic boundary
conditions of NGA phenomena. We will elaborate a generic NGA-materials concept to tailor the pressure
amplification and explore temperature and pressure ranges at which NGA can be applied. Developing tailormade
instrumentation for kinetic investigations of NGA will give fundamental insights into the intrinsic and
macroscopic dynamics of crystal-to-crystal transformations for applications in micropneumatic systems.
Summary
Negative gas adsorption (NGA) is a new, counterintuitive and paradoxical phenomenon, for the first time
reported by my group in 2016: Normal solid materials with significant outer or inner surface area always
take up gas when the pressure in the surrounding reservoir is increased (adsorption). NGA networks instead
react at a certain point in the opposite direction: They release gas upon external pressure increase, leading to
an overall pressure amplification in a closed system. Comparable phenomena have never been reported
before. What is so exciting about NGA? We have a unique material in hand, that counteracts to an external
force by force amplification.
So far NGA has solely been observed in one of our new coordination polymers, featuring a colossal selfcompression
associated with a mesopore-to-micropore transformation. Gas pressure amplifying materials
could lead to important innovations in gas releasing rescue systems, pneumatic control systems (production,
transportation), micropumps, microfluidic devices, pneumatic actuators, and artificial lungs. A fundamental
understanding of the physical mechanisms, structures, and thermodynamic boundary conditions is an
essential prerequisite for any industrial application of this counterintuitive phenomenon.
Combining strong synthetic methodologies with advanced analytical techniques, AMPLIPORE will elucidate
the characteristic molecular and mesoscopic materials signatures as well as thermodynamic boundary
conditions of NGA phenomena. We will elaborate a generic NGA-materials concept to tailor the pressure
amplification and explore temperature and pressure ranges at which NGA can be applied. Developing tailormade
instrumentation for kinetic investigations of NGA will give fundamental insights into the intrinsic and
macroscopic dynamics of crystal-to-crystal transformations for applications in micropneumatic systems.
Max ERC Funding
2 363 125 €
Duration
Start date: 2017-09-01, End date: 2022-08-31
Project acronym AMPLITUDES
Project Novel structures in scattering amplitudes
Researcher (PI) Johannes Martin HENN
Host Institution (HI) JOHANNES GUTENBERG-UNIVERSITAT MAINZ
Call Details Consolidator Grant (CoG), PE2, ERC-2016-COG
Summary This project focuses on developing quantum field theory methods and applying them to the phenomenology of elementary particles. At the Large Hadron Collider (LHC) our current best theoretical understanding of particle physics is being tested against experiment by measuring e.g. properties of the recently discovered Higgs boson. With run two of the LHC, currently underway, the experimental accuracy will further increase. Theoretical predictions matching the latter are urgently needed. Obtaining these requires extremely difficult calculations of scattering amplitudes and cross sections in quantum field theory, including calculations to correctly describe large contributions due to long-distance physics in the latter. Major obstacles in such computations are the large number of Feynman diagrams that are difficult to handle, even with the help of modern computers, and the computation of Feynman loop integrals. To address these issues, we will develop innovative methods that are inspired by new structures found in supersymmetric field theories. We will extend the scope of the differential equations method for computing Feynman integrals, and apply it to scattering processes that are needed for phenomenology, but too complicated to analyze using current methods. Our results will help measure fundamental parameters of Nature, such as, for example, couplings of the Higgs boson, with unprecedented precision. Moreover, by accurately predicting backgrounds from known physics, our results will also be invaluable for searches of new particles.
Summary
This project focuses on developing quantum field theory methods and applying them to the phenomenology of elementary particles. At the Large Hadron Collider (LHC) our current best theoretical understanding of particle physics is being tested against experiment by measuring e.g. properties of the recently discovered Higgs boson. With run two of the LHC, currently underway, the experimental accuracy will further increase. Theoretical predictions matching the latter are urgently needed. Obtaining these requires extremely difficult calculations of scattering amplitudes and cross sections in quantum field theory, including calculations to correctly describe large contributions due to long-distance physics in the latter. Major obstacles in such computations are the large number of Feynman diagrams that are difficult to handle, even with the help of modern computers, and the computation of Feynman loop integrals. To address these issues, we will develop innovative methods that are inspired by new structures found in supersymmetric field theories. We will extend the scope of the differential equations method for computing Feynman integrals, and apply it to scattering processes that are needed for phenomenology, but too complicated to analyze using current methods. Our results will help measure fundamental parameters of Nature, such as, for example, couplings of the Higgs boson, with unprecedented precision. Moreover, by accurately predicting backgrounds from known physics, our results will also be invaluable for searches of new particles.
Max ERC Funding
2 000 000 €
Duration
Start date: 2017-10-01, End date: 2022-09-30
Project acronym AQSuS
Project Analog Quantum Simulation using Superconducting Qubits
Researcher (PI) Gerhard KIRCHMAIR
Host Institution (HI) UNIVERSITAET INNSBRUCK
Call Details Starting Grant (StG), PE3, ERC-2016-STG
Summary AQSuS aims at experimentally implementing analogue quantum simulation of interacting spin models in two-dimensional geometries. The proposed experimental approach paves the way to investigate a broad range of currently inaccessible quantum phenomena, for which existing analytical and numerical methods reach their limitations. Developing precisely controlled interacting quantum systems in 2D is an important current goal well beyond the field of quantum simulation and has applications in e.g. solid state physics, computing and metrology.
To access these models, I propose to develop a novel circuit quantum-electrodynamics (cQED) platform based on the 3D transmon qubit architecture. This platform utilizes the highly engineerable properties and long coherence times of these qubits. A central novel idea behind AQSuS is to exploit the spatial dependence of the naturally occurring dipolar interactions between the qubits to engineer the desired spin-spin interactions. This approach avoids the complicated wiring, typical for other cQED experiments and reduces the complexity of the experimental setup. The scheme is therefore directly scalable to larger systems. The experimental goals are:
1) Demonstrate analogue quantum simulation of an interacting spin system in 1D & 2D.
2) Establish methods to precisely initialize the state of the system, control the interactions and readout single qubit states and multi-qubit correlations.
3) Investigate unobserved quantum phenomena on 2D geometries e.g. kagome and triangular lattices.
4) Study open system dynamics with interacting spin systems.
AQSuS builds on my backgrounds in both superconducting qubits and quantum simulation with trapped-ions. With theory collaborators my young research group and I have recently published an article in PRB [9] describing and analysing the proposed platform. The ERC starting grant would allow me to open a big new research direction and capitalize on the foundations established over the last two years.
Summary
AQSuS aims at experimentally implementing analogue quantum simulation of interacting spin models in two-dimensional geometries. The proposed experimental approach paves the way to investigate a broad range of currently inaccessible quantum phenomena, for which existing analytical and numerical methods reach their limitations. Developing precisely controlled interacting quantum systems in 2D is an important current goal well beyond the field of quantum simulation and has applications in e.g. solid state physics, computing and metrology.
To access these models, I propose to develop a novel circuit quantum-electrodynamics (cQED) platform based on the 3D transmon qubit architecture. This platform utilizes the highly engineerable properties and long coherence times of these qubits. A central novel idea behind AQSuS is to exploit the spatial dependence of the naturally occurring dipolar interactions between the qubits to engineer the desired spin-spin interactions. This approach avoids the complicated wiring, typical for other cQED experiments and reduces the complexity of the experimental setup. The scheme is therefore directly scalable to larger systems. The experimental goals are:
1) Demonstrate analogue quantum simulation of an interacting spin system in 1D & 2D.
2) Establish methods to precisely initialize the state of the system, control the interactions and readout single qubit states and multi-qubit correlations.
3) Investigate unobserved quantum phenomena on 2D geometries e.g. kagome and triangular lattices.
4) Study open system dynamics with interacting spin systems.
AQSuS builds on my backgrounds in both superconducting qubits and quantum simulation with trapped-ions. With theory collaborators my young research group and I have recently published an article in PRB [9] describing and analysing the proposed platform. The ERC starting grant would allow me to open a big new research direction and capitalize on the foundations established over the last two years.
Max ERC Funding
1 498 515 €
Duration
Start date: 2017-04-01, End date: 2022-03-31
Project acronym ArcheoDyn
Project Globular clusters as living fossils of the past of galaxies
Researcher (PI) Petrus VAN DE VEN
Host Institution (HI) UNIVERSITAT WIEN
Call Details Consolidator Grant (CoG), PE9, ERC-2016-COG
Summary Globular clusters (GCs) are enigmatic objects that hide a wealth of information. They are the living fossils of the history of their native galaxies and the record keepers of the violent events that made them change their domicile. This proposal aims to mine GCs as living fossils of galaxy evolution to address fundamental questions in astrophysics: (1) Do satellite galaxies merge as predicted by the hierarchical build-up of galaxies? (2) Which are the seeds of supermassive black holes in the centres of galaxies? (3) How did star formation originate in the earliest phases of galaxy formation? To answer these questions, novel population-dependent dynamical modelling techniques are required, whose development the PI has led over the past years. This uniquely positions him to take full advantage of the emerging wealth of chemical and kinematical data on GCs.
Following the tidal disruption of satellite galaxies, their dense GCs, and maybe even their nuclei, are left as the most visible remnants in the main galaxy. The hierarchical build-up of their new host galaxy can thus be unearthed by recovering the GCs’ orbits. However, currently it is unclear which of the GCs are accretion survivors. Actually, the existence of a central intermediate mass black hole (IMBH) or of multiple stellar populations in GCs might tell which ones are accreted. At the same time, detection of IMBHs is important as they are predicted seeds for supermassive black holes in galaxies; while the multiple stellar populations in GCs are vital witnesses to the extreme modes of star formation in the early Universe. However, for every putative dynamical IMBH detection so far there is a corresponding non-detection; also the origin of multiple stellar populations in GCs still lacks any uncontrived explanation. The synergy of novel techniques and exquisite data proposed here promises a breakthrough in this emerging field of dynamical archeology with GCs as living fossils of the past of galaxies.
Summary
Globular clusters (GCs) are enigmatic objects that hide a wealth of information. They are the living fossils of the history of their native galaxies and the record keepers of the violent events that made them change their domicile. This proposal aims to mine GCs as living fossils of galaxy evolution to address fundamental questions in astrophysics: (1) Do satellite galaxies merge as predicted by the hierarchical build-up of galaxies? (2) Which are the seeds of supermassive black holes in the centres of galaxies? (3) How did star formation originate in the earliest phases of galaxy formation? To answer these questions, novel population-dependent dynamical modelling techniques are required, whose development the PI has led over the past years. This uniquely positions him to take full advantage of the emerging wealth of chemical and kinematical data on GCs.
Following the tidal disruption of satellite galaxies, their dense GCs, and maybe even their nuclei, are left as the most visible remnants in the main galaxy. The hierarchical build-up of their new host galaxy can thus be unearthed by recovering the GCs’ orbits. However, currently it is unclear which of the GCs are accretion survivors. Actually, the existence of a central intermediate mass black hole (IMBH) or of multiple stellar populations in GCs might tell which ones are accreted. At the same time, detection of IMBHs is important as they are predicted seeds for supermassive black holes in galaxies; while the multiple stellar populations in GCs are vital witnesses to the extreme modes of star formation in the early Universe. However, for every putative dynamical IMBH detection so far there is a corresponding non-detection; also the origin of multiple stellar populations in GCs still lacks any uncontrived explanation. The synergy of novel techniques and exquisite data proposed here promises a breakthrough in this emerging field of dynamical archeology with GCs as living fossils of the past of galaxies.
Max ERC Funding
1 999 250 €
Duration
Start date: 2017-09-01, End date: 2022-08-31
Project acronym ATOM
Project Advanced Holographic Tomographies for Nanoscale Materials: Revealing Electromagnetic and Deformation Fields, Chemical Composition and Quantum States at Atomic Resolution.
Researcher (PI) Axel LUBK
Host Institution (HI) LEIBNIZ-INSTITUT FUER FESTKOERPER- UND WERKSTOFFFORSCHUNG DRESDEN E.V.
Call Details Starting Grant (StG), PE3, ERC-2016-STG
Summary The ongoing miniaturization in nanotechnology and functional materials puts an ever increasing focus on the development of three-dimensional (3D) nanostructures, such as quantum dot arrays, structured nanowires, or non-trivial topological magnetic textures such as skyrmions, which permit a better performance of logical or memory devices in terms of speed and energy efficiency. To develop and advance such technologies and to improve the understanding of the underlying fundamental solid state physics effects, the nondestructive and quantitative 3D characterization of physical, e.g., electric or magnetic, fields down to atomic resolution is indispensable. Current nanoscale metrology methods only inadequately convey this information, e.g., because they probe surfaces, record projections, or lack resolution. AToM will provide a ground-breaking tomographic methodology for current nanotechnology by mapping electric and magnetic fields as well as crucial properties of the underlying atomic structure in solids, such as the chemical composition, mechanical strain or spin configuration in 3D down to atomic resolution. To achieve that goal, advanced holographic and tomographic setups in the Transmission Electron Microscope (TEM) are combined with novel computational methods, e.g., taking into account the ramifications of electron diffraction. Moreover, fundamental application limits are overcome (A) by extending the holographic principle, requiring coherent electron beams, to quantum state reconstructions applicable to electrons of any (in)coherence; and (B) by adapting a unique in-situ TEM with a very large sample chamber to facilitate holographic field sensing down to very low temperatures (6 K) under application of external, e.g., electric, stimuli. The joint development of AToM in response to current problems of nanotechnology, including the previously mentioned ones, is anticipated to immediately and sustainably advance nanotechnology in its various aspects.
Summary
The ongoing miniaturization in nanotechnology and functional materials puts an ever increasing focus on the development of three-dimensional (3D) nanostructures, such as quantum dot arrays, structured nanowires, or non-trivial topological magnetic textures such as skyrmions, which permit a better performance of logical or memory devices in terms of speed and energy efficiency. To develop and advance such technologies and to improve the understanding of the underlying fundamental solid state physics effects, the nondestructive and quantitative 3D characterization of physical, e.g., electric or magnetic, fields down to atomic resolution is indispensable. Current nanoscale metrology methods only inadequately convey this information, e.g., because they probe surfaces, record projections, or lack resolution. AToM will provide a ground-breaking tomographic methodology for current nanotechnology by mapping electric and magnetic fields as well as crucial properties of the underlying atomic structure in solids, such as the chemical composition, mechanical strain or spin configuration in 3D down to atomic resolution. To achieve that goal, advanced holographic and tomographic setups in the Transmission Electron Microscope (TEM) are combined with novel computational methods, e.g., taking into account the ramifications of electron diffraction. Moreover, fundamental application limits are overcome (A) by extending the holographic principle, requiring coherent electron beams, to quantum state reconstructions applicable to electrons of any (in)coherence; and (B) by adapting a unique in-situ TEM with a very large sample chamber to facilitate holographic field sensing down to very low temperatures (6 K) under application of external, e.g., electric, stimuli. The joint development of AToM in response to current problems of nanotechnology, including the previously mentioned ones, is anticipated to immediately and sustainably advance nanotechnology in its various aspects.
Max ERC Funding
1 499 602 €
Duration
Start date: 2017-01-01, End date: 2021-12-31
Project acronym B-PhosphoChem
Project Exploration of the 2D-Chemistry of Black Phosphorous
Researcher (PI) Andreas Hirsch
Host Institution (HI) FRIEDRICH-ALEXANDER-UNIVERSITAET ERLANGEN NUERNBERG
Call Details Advanced Grant (AdG), PE5, ERC-2016-ADG
Summary We propose the development of the chemistry of black phosphorus (BP). B-PhosphoChem will constitute a new text book chapter in the realm of synthetic chemistry located at the interface of inorganic-, organic-, and materials chemistry as well as solid state physics. B-PhosphoChem will provide the basis for exciting and so far elusive applications such as ion batteries and stable high performance devices. Thin sheets of BP represent a new class of 2D materials and have recently raised tremendous interest in the scientific community. Outstanding physical properties such as high charge carrier mobility, combined with transparency and the persistence of a band gap have been discovered. However, the chemistry of BP remains still unexplored. B-PhosphoChem will close this gap and will a) provide the opportunity to modulate and fine tune the physical properties, b) allow for considerably improving the processability and increasing the solubility, c) establish concepts for the desired chemical stabilization, d) give access to the combination of BP properties with those of other compound classes, e) reveal the fundamental chemical properties and reactivity principles, and f) provide methods for establishing practical applications. Five work packages will be addressed: 1) Production of Thin Layer BP, 2) Supramolecular Chemistry of BP, 3) Intercalation Compounds of BP, 4) Covalent Chemistry of BP, and 5) BP-Based Materials and Devices. The work packages will be supported by systematic calculations. For our group, whose core competence is synthetic organic and supramolecular chemistry, the orientation towards inorganic phosphorus chemistry constitutes a major step into a completely new direction. However, we are convinced to be the most predestinated research group in the world successfully facing this challenge because of our leadership and well documented interdisciplinary experience in synthesizing and characterizing 0D-, 1D-, and 2D nanostructures.
Summary
We propose the development of the chemistry of black phosphorus (BP). B-PhosphoChem will constitute a new text book chapter in the realm of synthetic chemistry located at the interface of inorganic-, organic-, and materials chemistry as well as solid state physics. B-PhosphoChem will provide the basis for exciting and so far elusive applications such as ion batteries and stable high performance devices. Thin sheets of BP represent a new class of 2D materials and have recently raised tremendous interest in the scientific community. Outstanding physical properties such as high charge carrier mobility, combined with transparency and the persistence of a band gap have been discovered. However, the chemistry of BP remains still unexplored. B-PhosphoChem will close this gap and will a) provide the opportunity to modulate and fine tune the physical properties, b) allow for considerably improving the processability and increasing the solubility, c) establish concepts for the desired chemical stabilization, d) give access to the combination of BP properties with those of other compound classes, e) reveal the fundamental chemical properties and reactivity principles, and f) provide methods for establishing practical applications. Five work packages will be addressed: 1) Production of Thin Layer BP, 2) Supramolecular Chemistry of BP, 3) Intercalation Compounds of BP, 4) Covalent Chemistry of BP, and 5) BP-Based Materials and Devices. The work packages will be supported by systematic calculations. For our group, whose core competence is synthetic organic and supramolecular chemistry, the orientation towards inorganic phosphorus chemistry constitutes a major step into a completely new direction. However, we are convinced to be the most predestinated research group in the world successfully facing this challenge because of our leadership and well documented interdisciplinary experience in synthesizing and characterizing 0D-, 1D-, and 2D nanostructures.
Max ERC Funding
2 491 250 €
Duration
Start date: 2017-08-01, End date: 2022-07-31
Project acronym BeStMo
Project Beyond Static Molecules: Modeling Quantum Fluctuations in Complex Molecular Environments
Researcher (PI) Alexandre TKATCHENKO
Host Institution (HI) UNIVERSITE DU LUXEMBOURG
Call Details Consolidator Grant (CoG), PE4, ERC-2016-COG
Summary We propose focused theory developments and applications, which aim to substantially advance our ability to model and understand the behavior of molecules in complex environments. From a large repertoire of possible environments, we have chosen to concentrate on experimentally-relevant situations, including molecular fluctuations in electric and optical fields, disordered molecular crystals, solvated (bio)molecules, and molecular interactions at/through low-dimensional nanostructures. A challenging aspect of modeling such realistic environments is that both molecular electronic and nuclear fluctuations have to be treated efficiently at a robust quantum-mechanical level of theory for systems with 1000s of atoms. In contrast, the current state of the art in the modeling of complex molecular systems typically consists of Newtonian molecular dynamics employing classical force fields. We will develop radically new approaches for electronic and nuclear fluctuations that unify concepts and merge techniques from quantum-mechanical many-body Hamiltonians, statistical mechanics, density-functional theory, and machine learning. Our developments will be benchmarked using experimental measurements with terahertz (THz) spectroscopy, atomic-force and scanning tunneling microscopy (AFM/STM), time-of-flight (TOF) measurements, and molecular interferometry.
Our final goal is to bridge the accuracy of quantum mechanics with the efficiency of force fields, enabling large-scale predictive quantum molecular dynamics simulations for complex systems containing 1000s of atoms, and leading to novel conceptual insights into quantum-mechanical fluctuations in large molecular systems. The project goes well beyond the presently possible applications and once successful will pave the road towards having a suite of first-principles-based modeling tools for a wide range of realistic materials, such as biomolecules, nanostructures, disordered solids, and organic/inorganic interfaces.
Summary
We propose focused theory developments and applications, which aim to substantially advance our ability to model and understand the behavior of molecules in complex environments. From a large repertoire of possible environments, we have chosen to concentrate on experimentally-relevant situations, including molecular fluctuations in electric and optical fields, disordered molecular crystals, solvated (bio)molecules, and molecular interactions at/through low-dimensional nanostructures. A challenging aspect of modeling such realistic environments is that both molecular electronic and nuclear fluctuations have to be treated efficiently at a robust quantum-mechanical level of theory for systems with 1000s of atoms. In contrast, the current state of the art in the modeling of complex molecular systems typically consists of Newtonian molecular dynamics employing classical force fields. We will develop radically new approaches for electronic and nuclear fluctuations that unify concepts and merge techniques from quantum-mechanical many-body Hamiltonians, statistical mechanics, density-functional theory, and machine learning. Our developments will be benchmarked using experimental measurements with terahertz (THz) spectroscopy, atomic-force and scanning tunneling microscopy (AFM/STM), time-of-flight (TOF) measurements, and molecular interferometry.
Our final goal is to bridge the accuracy of quantum mechanics with the efficiency of force fields, enabling large-scale predictive quantum molecular dynamics simulations for complex systems containing 1000s of atoms, and leading to novel conceptual insights into quantum-mechanical fluctuations in large molecular systems. The project goes well beyond the presently possible applications and once successful will pave the road towards having a suite of first-principles-based modeling tools for a wide range of realistic materials, such as biomolecules, nanostructures, disordered solids, and organic/inorganic interfaces.
Max ERC Funding
1 811 650 €
Duration
Start date: 2017-03-01, End date: 2022-02-28
