This review covers the local structure of molten metal halide, where a somewhat wide
definition of “local structure” is employed, ie from the first shell of interacting neighbours up …

We present ab initio quantum-mechanical molecular-dynamics simulations of the liquid-
metal–amorphous-semiconductor transition in Ge. Our simulations are based on (a) finite …

Based on extensive studies of existing potentials we propose a new molecular model for
water. The new model is rigid and contains three Gaussian charges. Contrary to other …

A companion article has been published: Computation of methodology-independent single-
ion solvation properties from molecular simulations. III. Correction terms for the solvation free …

The macroscopic characteristics of molten salts are governed by their microstructures.
Research on the structures of molten salts provides the foundation for a full understanding of …

The three-dimensional structures of thirteen MX and MX2 molten salts (M, metal; X, halide)
have been modelled from neutron diffraction data by using the Reverse Monte Carlo …

Solvation in 1-ethyl-3-methylimidazolium chloride and 1-ethyl-3-methylimidazolium
hexafluorophosphate is studied via molecular dynamics simulations by employing a …

Systematic results from molecular dynamics simulations of molten alkali chlorides (ACl)
serials are presented in detail in this paper. The effects of temperature and cationic size on …

Accurate models of alkali and halide ions in aqueous solution are necessary for computer
simulations of a broad variety of systems. Previous efforts to develop ion force fields have …

We demonstrate effects of Cs ions on the melting transition and molecular structure of
molten FLiNaK (a eutectic mixture of LiF–NaF–KF). FLiNaK is a commonly studied …