Project acronym WII
Project "Water, Ions, Interfaces: Quantum effects, charge and cooperativity in water, aqueous solutions and interfaces"
Researcher (PI) Sylvie Roke
Host Institution (HI) ECOLE POLYTECHNIQUE FEDERALE DE LAUSANNE
Call Details Consolidator Grant (CoG), PE4, ERC-2013-CoG
Summary "Sixty percent of the human body consists of water. Water provides the 3D-network for life’s constituents. In a cell there are many interfaces: the average distance between two molecules or a molecule and a membrane interfaces is ~1 nm. Water and the interfaces it interacts with are of paramount importance for biological processes. The structural, dynamic, and biological properties of water, aqueous systems and aqueous interfaces are essential in understanding the complexity of life, and our ability to harness its features for novel technologies.
Waters’ 3D hydrogen bonded network is important for nearly all the macroscopic properties of water. The network is cooperative, yet it rearranges itself every few femtoseconds, and quantum level interactions determine its properties. Understanding the role water plays in living systems therefore requires information from the quantum level/femtosecond time scale up to the macroscopic level/time scale. Therefore, understanding water remains a considerable challenge.
I propose to investigate the structural, dynamic, and biological properties of water by probing the relationship between the properties of water on vastly different length and time scales. We will investigate quantum effects in water and on interfaces, and study long-range ordering (up from the femtosecond time scale). Furthermore, we will map how ions, hydrophilic, and hydrophobic solutes influence waters structural correlations and water-mediated interactions. Thus, we will use a worldwide unique multiscale toolbox that has for the most part been recently developed in my lab. We will map aqueous solutions by probing the structure of hydration shells, nanoscopic order and correlations between water molecules and viscosity. Interfacial structural and dynamical changes will be measured by mapping the surface chemical composition and conformation, the surface charge, and the electrokinetic mobility of nanodroplets."
Summary
"Sixty percent of the human body consists of water. Water provides the 3D-network for life’s constituents. In a cell there are many interfaces: the average distance between two molecules or a molecule and a membrane interfaces is ~1 nm. Water and the interfaces it interacts with are of paramount importance for biological processes. The structural, dynamic, and biological properties of water, aqueous systems and aqueous interfaces are essential in understanding the complexity of life, and our ability to harness its features for novel technologies.
Waters’ 3D hydrogen bonded network is important for nearly all the macroscopic properties of water. The network is cooperative, yet it rearranges itself every few femtoseconds, and quantum level interactions determine its properties. Understanding the role water plays in living systems therefore requires information from the quantum level/femtosecond time scale up to the macroscopic level/time scale. Therefore, understanding water remains a considerable challenge.
I propose to investigate the structural, dynamic, and biological properties of water by probing the relationship between the properties of water on vastly different length and time scales. We will investigate quantum effects in water and on interfaces, and study long-range ordering (up from the femtosecond time scale). Furthermore, we will map how ions, hydrophilic, and hydrophobic solutes influence waters structural correlations and water-mediated interactions. Thus, we will use a worldwide unique multiscale toolbox that has for the most part been recently developed in my lab. We will map aqueous solutions by probing the structure of hydration shells, nanoscopic order and correlations between water molecules and viscosity. Interfacial structural and dynamical changes will be measured by mapping the surface chemical composition and conformation, the surface charge, and the electrokinetic mobility of nanodroplets."
Max ERC Funding
1 999 984 €
Duration
Start date: 2014-11-01, End date: 2019-10-31
Project acronym XRAYonACTIVE
Project An X-ray spectroscopy view on active sites: removing the obscuring silent majority
Researcher (PI) Franciscus Martinus Frederikus De Groot
Host Institution (HI) UNIVERSITEIT UTRECHT
Call Details Advanced Grant (AdG), PE4, ERC-2013-ADG
Summary One of the holy grails in catalytic research is the determination of the structure of the active site. Information on the catalytically active site is notoriously difficult to obtain as it concerns a small minority of states in a sea of other silent states. This silent majority of states obscures the action that takes place on the active states. Because the core hole localizes the final state, X-ray absorption spectroscopy (XAS) is a powerful local probe of the electronic structure and XAS provides detailed information on catalysts under working conditions. A major limitation in the present experiments is the fact that the signal from the majority of non-active sites overwhelms the details from the active sites.
In this proposal I will develop a new idea to solve this problem and allow x-ray spectroscopy to unveil the nature of active sites. The idea is based on a detailed knowledge of the resonant x-ray emission (RXES) process that allows the detection of RXES spectra that are specific for the active state only. Model calculations predict an enhancement of the active sites over the silent sites of approximately a factor 50, allowing the clear detection of active sites above 1 % presence.
This method will be suitable to study active sites in heterogeneous catalysts based on transition metal ions. However, the approach is also suitable to study transition metal active sites in homogeneous catalysis and biocatalysis. In addition, the proposed research will have an impact on first principles x-ray spectroscopy calculations in theoretical chemistry and theoretical physics.
Summary
One of the holy grails in catalytic research is the determination of the structure of the active site. Information on the catalytically active site is notoriously difficult to obtain as it concerns a small minority of states in a sea of other silent states. This silent majority of states obscures the action that takes place on the active states. Because the core hole localizes the final state, X-ray absorption spectroscopy (XAS) is a powerful local probe of the electronic structure and XAS provides detailed information on catalysts under working conditions. A major limitation in the present experiments is the fact that the signal from the majority of non-active sites overwhelms the details from the active sites.
In this proposal I will develop a new idea to solve this problem and allow x-ray spectroscopy to unveil the nature of active sites. The idea is based on a detailed knowledge of the resonant x-ray emission (RXES) process that allows the detection of RXES spectra that are specific for the active state only. Model calculations predict an enhancement of the active sites over the silent sites of approximately a factor 50, allowing the clear detection of active sites above 1 % presence.
This method will be suitable to study active sites in heterogeneous catalysts based on transition metal ions. However, the approach is also suitable to study transition metal active sites in homogeneous catalysis and biocatalysis. In addition, the proposed research will have an impact on first principles x-ray spectroscopy calculations in theoretical chemistry and theoretical physics.
Max ERC Funding
2 500 000 €
Duration
Start date: 2014-04-01, End date: 2019-03-31
