papers
Publications (3)
cond-mat.mtrl-sci2008
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…
cond-mat.mtrl-sci2010
The construction of a reliable potential for GeO2 from first-principles
D. Marrocchelli, M. Salanne, P. A. Madden +2
The construction of a reliable potential for GeO2, from first-principles, is described. The obtained potential, which includes dipole polarization effects, is able to reproduce all…
physics.chem-ph2010
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…