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Yusuf Hamied Department of Chemistry


Physical chemistry of electrochemical interfaces

The interface between an electrode and electrolytic solution is a location of strong interaction between chemistry and physics. The adsorption/dissolution and oxidation/reduction of chemical species is controlled by the physics of excess charge accumulated at both sides of the interface. The theoretical and computational tools to investigate these two aspects tend however to be different. The chemistry normally requires the atomistic detail of realistic force fields or electronic structure calculation. The physics can be studied using more elementary particle models or continuum theory focusing instead on the thermodynamics and statistical mechanics of non-uniform systems. Here a consistent theoretical treatment is crucial. An example is the interaction between the electrostatic forces at charged interfaces and stress, both in the solution and solid electrode. This is the field of thermo-electromechanics,  which recently has become the main subject of my research interests after a long period of working on atomistic modelling of electrochemical interfaces.  






Continuum model of the simple dielectric fluid: consistency between density based and continuum mechanics methods
M Sprik
– Molecular Physics
Electric field based Poisson-Boltzmann: Treating mobile charge as polarization
M Sprik
Computing surface acidity constants of proton hopping groups from density functional theory based molecular dynamics: application to SnO2(110)/H2O interface.
M Jia, C Zhang, SJ Cox, M Sprik, J Cheng
– J Chem Theory Comput
Thermodynamic Investigation of Proton/Electron Interplay on the Pourbaix Diagram at the TiO 2 /Electrolyte Interface
JQ Li, L Meng, M Sprik, J Cheng
– The Journal of Physical Chemistry C
Modelling electrochemical systems with finite field molecular dynamics
C Zhang, T Sayer, J Hutter, M Sprik
– Journal of Physics Energy
Band positions of anatase (001) and (101) surfaces in contact with water from density functional theory
J Geiger, M Sprik, MM May
– The Journal of Chemical Physics
Electromechanics of the liquid water vapour interface.
C Zhang, M Sprik
– Physical chemistry chemical physics : PCCP
Simulating electrochemical systems by combining the finite field method with a constant potential electrode
T Dufils, G Jeanmairet, B Rotenberg, M Sprik, M Salanne
– Phys Rev Lett
Finite field formalism for bulk electrolyte solutions
SJ Cox, M Sprik
– The Journal of Chemical Physics
Coupling of surface chemistry and electric double layer at TiO$_2$ electrochemical interfaces
C Zhang, J Hutter, M Sprik
– Journal of Physical Chemistry Letters
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