A5089503829- Electrocatalysts for Energy Conversion
- Ionic liquids properties and applications
- Electrochemical Analysis and Applications
- Fuel Cells and Related Materials
- CO2 Reduction Techniques and Catalysts
- Molecular Junctions and Nanostructures
- Supercapacitor Materials and Fabrication
- Advanced battery technologies research
- Photochemistry and Electron Transfer Studies
- Electrochemical sensors and biosensors
- Free Radicals and Antioxidants
- Micro and Nano Robotics
- Photochromic and Fluorescence Chemistry
- Photoreceptor and optogenetics research
- Algal biology and biofuel production
- Pickering emulsions and particle stabilization
- nanoparticles nucleation surface interactions
- Conducting polymers and applications
- Engineering and Materials Science Studies
- Advanced Thermodynamics and Statistical Mechanics
- Organic Chemistry Cycloaddition Reactions
- Supramolecular Self-Assembly in Materials
Sorbonne Université
2020-2025
PHENIX laboratory
2020-2025
Centre National de la Recherche Scientifique
2020-2022
Réseau sur le Stockage Electrochimique de l'énergie
2020-2022
Sorbonne University Abu Dhabi
2021-2022
Université de Picardie Jules Verne
2020
Délégation Ile-de-France Villejuif
2020
Chimie ParisTech
2020
Université Paris Sciences et Lettres
2020
Marin-Laflèche et al., (2020). MetalWalls: A classical molecular dynamics software dedicated to the simulation of electrochemical systems. Journal Open Source Software, 5(53), 2373, https://doi.org/10.21105/joss.02373
Electrochemistry is central to many applications, ranging from biology energy science. Studies now involve a wide range of techniques, both experimental and theoretical. Modeling simulations methods, such as density functional theory or molecular dynamics, provide key information on the structural dynamic properties systems. Of particular importance are polarization effects electrode/electrolyte interface, which difficult simulate accurately. Here, we show how these electrostatic...
Biomolecular condensates play a central role in the spatial organization of living matter. Their formation is now well understood as form liquid-liquid phase separation that occurs very far from equilibrium. For instance, they can be modeled active droplets, where combination molecular interactions and chemical reactions result microphase separation. However, so far, models chemically droplets are spatially continuous deterministic. Therefore, relationship between microscopic parameters some...
Applied electrochemistry plays a key role in many technologies, such as Li-ion batteries, fuel cells, supercapacitors, solar etc. It is therefore at the core of research programs all over world. However, fundamental electrochemical investigations remain scarce. In particular, among fields for which gap between theory and experiment largest. From computational point view, there no classical molecular dynamics (MD) software devoted to simulation systems while other biochemistry or material...
Redox-active molecules are of interest in many fields, such as medicine, catalysis, or energy storage. In particular, supercapacitor applications, they can be grafted to ionic liquids form so-called biredox liquids. To completely understand the structural and transport properties systems, an insight at molecular scale is often required, but few force fields developed ad hoc for these molecules. Moreover, do not include polarization effects, which lead inaccurate solvation dynamical...
A dithienylethene (DTE) photochromic compound functionalized by ureidopyrimidinone (UPy) quadruple hydrogen bonding blocks was synthesized Takeshita and coworkers [Takeshita et al., Chem. Commun., 2005, 761] in order to form a light-responsive supramolecular self-assembling system. In solution, the formation of assemblies only observed for one DTE isomer, namely closed-form isomer. To rationalize this experimental finding, with help Molecular Dynamics (MD) (time-dependent) DFT calculations,...
<p>The growing hydrogen-economy requires accelerating the hydrogen evolution reaction. The water dissociation step (Volmer step) has been proposed as a main kinetic limitation, but mechanisms at play in electrochemical double-layer are poorly understood. This is due to ambivalent role of water: it acts both reactant and solvent. Here we propose confine inside an organic liquid matrix order isolate sole reactant. We observe formation aqueous-rich nanodomains, which size can be tuned by...
Ionic liquids generally display peculiar structural features that impact their physical properties, such as the formation of polar and apolar domains. Recently, ionic functionalized with anthraquinone TEMPO redox groups were shown to increase energy storage performance supercapacitors, but structure has not yet been characterized. In this work, we use polarizable molecular dynamics study nanostructuration biredox liquids. We show nitroxyl functions tend aggregate, while favor stacked...
Biomolecular condensates play a central role in the spatial organization of living matter. Their formation is now well understood as form liquid-liquid phase separation that occurs very far from equilibrium. For instance, they can be modeled active droplets, where combination molecular interactions and chemical reactions result microphase separation. However, so far, models chemically droplets are spatially continuous deterministic. Therefore, relationship between microscopic parameters some...
The growing hydrogen-economy requires accelerating the hydrogen evolution reaction. water dissociation step (Volmer step) has been proposed as a main kinetic limitation, but mechanisms at play in electrochemical double-layer are poorly understood. This is due to ambivalent role of water: it acts both reactant and solvent. Here we propose confine inside an organic liquid matrix order isolate sole reactant. We observe formation aqueous-rich nanodomains, which size can be tuned by changing...
Redox active molecules are of interest in many fields such as medicine, catalysis or energy storage. In particular, supercapacitor applications, they can be grafted to ionic liquids form so-called biredox liquids. To completely understand the structural and transport properties systems, an insight at molecular scale is often required but few force developed ad hoc for these molecules. Moreover, do not include polarization effects, which lead inaccurate solvation dynamical properties. this...
The growing hydrogen-economy requires accelerating the hydrogen evolution reaction. water dissociation step (Volmer step) has been proposed as a main kinetic limitation, but mechanisms at play in electrochemical double-layer are poorly understood. This is due to ambivalent role of water: it acts both reactant and solvent. Here we propose confine inside an organic liquid matrix order isolate sole reactant. We observe formation aqueous-rich nanodomains, which size can be tuned by changing...
Applied electrochemistry plays a key role in many technologies, such as Li-ion batteries, fuel cells, supercapacitors, solar etc. It is therefore at the core of research programs all over world. However, fundamental electrochemical investigations remain scarce. In particular, among fields for which gap between theory and experiment largest. From computational point view, there no classical molecular dynamics (MD) software devoted to simulation systems while other biochemistry or material...
Electrochemistry is central to many applications, ranging from biology energy science. Studies now involve a wide range of techniques, both experimental and theoretical. Modelling simulations methods, such as density functional theory or molecular dynamics, provide key information on the structural dynamic properties systems. Of particular importance are polarization effects electrode/electrolyte interface, which difficult simulate accurately. Here we show how these electrostatic...
Quinones are redox active organic molecules that have been proposed as an alternative choice to metal-based materials in electrochemical energy storage devices. Functionalization allows fine tune not only their chemical stability but also the potential and kinetics of electron transfer reaction. However, reaction rate constant is solely determined by species impacted solvent effects. In this work, we show how functionalization benzoquinone with different functional groups impacts...
Quinones are redox active organic molecules that have been proposed as an alternative choice to metal-based materials in electrochemical energy storage devices. Functionalization allows one fine tune not only their chemical stability but also the potential and kinetics of electron transfer reaction. However, reaction rate constant is determined by species impacted solvent effects. In this work, we show how functionalization benzoquinone with different functional groups impacts reorganization...
Ionic liquids generally display peculiar structural features that impact their physical properties, such as the formation of polar and apolar domains. Recently, ionic functionalized with anthraquinone TEMPO redox groups were shown to increase energy storage performance supercapacitors, but structure was not characterized so far. In this work we use polarizable molecular dynamics study nanostructuration biredox liquids. We show nitroxyl functions tend aggregate, while favor stacked...
Redox active molecules are of interest in many fields such as medicine, catalysis or energy storage. In particular, supercapacitor applications, they can be grafted to ionic liquids form so-called biredox liquids. To completely understand the structural and transport properties systems, an insight at molecular scale is often required but few force developed ad hoc for these molecules. Moreover, do not include polarization effects, which lead inaccurate solvation dynamical properties. this...