Alkali Halide and MIBC Interaction at Typical Flotation Interfaces in Saline Water as Determined by Molecular Dynamics Simulations

Interaction of the model alkyltrimethylammonium ions with alkali halide salts: an explicit water molecular dynamics study¤

We present an explicit water molecular dynamics simulation of dilute solutions of model alkyltrimethylammonium surfactant ions (number of methylene groups in the tail is 3, 5, 8, 10, and 12) in mixture with NaF, NaCl, NaBr, and NaI salts, respectively. The SPC/E model is used to describe water molecules. Results of the simulation at 298 K are presented in the form of radial distribution functio...

Molecular Dynamics Simulations of the Dynamic and Energetic Properties of Alkali and Halide Ions Using Water-Model-Specific Ion Parameters

The dynamic and energetic properties of the alkali and halide ions were calculated using molecular dynamics (MD) and free energy simulations with various different water and ion force fields including our recently developed water-model-specific ion parameters. The properties calculated were activity coefficients, diffusion coefficients, residence times of atomic pairs, association constants, an...

Soil genetics as affected by topography and depth of saline and alkali ground water under semiarid conditions in southern iran

Molecular-dynamics simulations of interfaces between water and crystalline urea

Molecular-dynamics simulations of several water-crystalline urea interfaces have been performed. The structure and dynamics of water close to the urea crystal surface are discussed in terms of density profiles, positional and orientational distribution functions, and diffusion coefficients. The water structure close to the interface is strongly determined by the structure of the crystal surface...

Amino acids and proteins at ZnO-water interfaces in molecular dynamics simulations.

We determine potentials of the mean force for interactions of amino acids with four common surfaces of ZnO in aqueous solutions. The method involves all-atom molecular dynamics simulations combined with the umbrella sampling technique. The profiled nature of the density of water with the strongly adsorbed first layer affects the approach of amino acids to the surface and generates either repuls...