95 citations · 148 across the 6 of their papers we have counts for
6 papers
Coarse-grained Models of Aqueous Solutions of Polyelectrolytes: Significance of Explicit Charges
Pauline Bacle, Marie Jardat, Virginie Marry +3
The structure of polyelectrolytes is highly sensitive to small changes in the interactions between its monomers. In particular, interactions mediated by counterions play a signific…
Computation of the Hydrodynamic Radius of Charged Nanoparticles from Non-equilibrium Molecular Dynamics
Lisa B. Weiss, Vincent Dahirel, Virginie Marry +1
We have used non-equilibrium molecular dynamics to simulate the flow of water molecules around a charged nanoparticle described at the atomic scale. These non-equilibrium simulatio…
Diffusion under confinement: hydrodynamic finite-size effects in simulation
Pauline Simonnin, Benoit Noetinger, Carlos Nieto-Draghi +2
We investigate finite-size effects on diffusion in confined fluids using molecular dynamics simulations and hydrodynamic calculations. Specifically, we consider a Lennard-Jones flu…
Hydration of Clays at the Molecular Scale: The Promising Perspective of Classical Density Functional Theory
Guillaume Jeanmairet, Virginie Marry, Maximilien Levesque +2
We report here how the hydration of complex surfaces can be efficiently studied thanks to recent advances in classical molecular density functional theory. This is illustrated on t…
Solvation of complex surfaces via molecular density functional theory
Maximilien Levesque, Virginie Marry, Benjamin Rotenberg +3
We show that classical molecular density functional theory (MDFT), here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of…
Diffusion coefficient and shear viscosity of rigid water models
Sami Tazi, Alexandru Botan, Mathieu Salanne +3
We report the diffusion coefficient and viscosity of popular rigid water models: Two non polarizable ones (SPC/E with 3 sites, and TIP4P/2005 with 4 sites) and a polarizable one (D…