95 citations · 240 across the 5 of their papers we have counts for
4 papers
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…
A transferable ab-initio based force field for aqueous ions
Sami Tazi, John J. Molina, Benjamin Rotenberg +3
We present a new polarizable force field for aqueous ions (Li+, Na+, K+, Rb+, Cs+, Mg2+, Ca2+, Sr2+ and Cl-) derived from condensed phase ab-initio calculations. We use Maximally L…
Models of electrolyte solutions from molecular descriptions: The example of NaCl solutions
J. J. Molina, J. -F. Dufreche, M. Salanne +3
We present a method to derive implicit solvent models of electrolyte solutions from all-atom descriptions; providing analytical expressions of the thermodynamic and structural prop…
Intermediate range chemical ordering of cations in simple molten alkali halides
M. Salanne, C. Simon, P. Turq +1
The presence of first sharp diffraction peaks in the partial structure factors is investigated in computer simulations of molten mixtures of alkali halides. An intermediate range o…