337 citations · 1.9k across the 20 of their papers we have counts for
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Polarization effects in ionic solids and melts
Mathieu Salanne, Paul A. Madden
Ionic solids and melts are compounds in which the interactions are dominated by electrostatic effects. However, the polarization of the ions also plays an important role in many re…
Effect of dispersion interactions on the properties of LiF in condensed phases
Dario Corradini, Dario Marrocchelli, Paul A. Madden +1
Classical molecular dynamics simulations are performed on LiF in the framework of the polarizable ion model. The overlap-repulsion and polarization terms of the interaction potenti…
Relationships Between Atomic Diffusion Mechanisms and Ensemble Transport Coefficients in Crystalline Polymorphs
Benjamin J. Morgan, Paul A. Madden
Ionic transport in conventional ionic solids is generally considered to proceed via independent diffusion events or "hops''. This assumption leads to well-known Arrhenius expressio…
Molecular Dynamics Simulation of Coherent Interfaces in Fluorite Heterostructures
Benjamin J. Morgan, Paul A. Madden
The standard model of enhanced ionic conductivities in solid electrolyte heterostructures follows from a continuum mean-field description of defect distributions that makes no refe…
Computer simulations of ionic liquids at electrochemical interfaces
Céline Merlet, Benjamin Rotenberg, Paul Madden +1
Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characteriz…
Influence of solvation on the structural and capacitive properties of electrical double layer capacitors
Céline Merlet, Mathieu Salanne, Benjamin Rotenberg +1
We use molecular dynamics simulations to explore the impact of a non-ionic solvent on the structural and capacitive properties of supercapacitors based on an ionic liquid electroly…
From molten salts to room temperature ionic liquids: Simulation studies on chloroaluminate systems
Mathieu Salanne, Leonardo J. A. Siqueira, Ari P. Seitsonen +2
An interaction potential including chloride anion polarization effects, constructed from first-principles calculations, is used to examine the structure and transport properties of…
Characterizing heterogeneous dynamics at hydrated electrode surfaces
Adam P. Willard, David T. Limmer, Paul A. Madden +1
In models of Pt 111 and Pt 100 surfaces in water, motions of molecules in the first hydration layer are spatially and temporally correlated. To interpret these collective motions,…
High-pressure behaviour of GeO2: a simulation study
Dario Marrocchelli, Mathieu Salanne, Paul A Madden
In this work we study the high pressure behaviour of liquid and glassy GeO2 by means of molecular dynamics simulations. The interaction potential, which includes dipole polarizatio…