Molecular dynamics simulations of the electrical double layer on smectite surfaces contacting concentrated mixed electrolyte (NaCl–CaCl2) solutions

Molecular Dynamics simulations of concentrated aqueous electrolyte solutions

Transport properties of concentrated electrolytes have been analyzed using classical molecular dynamics simulations with the algorithms and parameters typical of simulations describing complex electrokinetic phenomena. The electrical conductivity and transport numbers of electrolytes containing monovalent (KCl), divalent (MgCl2), a mixture of both (KCl + MgCl2), and trivalent (LaCl3) cations ha...

Molecular dynamics simulations of dielectric relaxation of concentrated polymer solutions

Molecular dynamics simulations are conducted for concentrated solutions of flexible polymers. The results are contrasted with literature dielectric spectroscopy data, in an attempt to elucidate the observed phenomena from a molecular level perspective. A bead-spring model is used and systems with chain sizes up to N5150 beads at reduced densities 0.5<r<0.8 are studied. The dimensions of the cha...

GENERAL RESEARCH Modeling Electrical Conductivity in Concentrated and Mixed-Solvent Electrolyte Solutions

A comprehensive model has been developed for calculating electrical conductivities of aqueous or mixed-solvent electrolyte systems ranging from dilute solutions to fused salts. The model consists of a correlation for calculating ionic conductivities at infinite dilution as a function of solvent composition and a method for predicting the effect of finite electrolyte concentration. The effect of...

Multicomponent Concentrated Aqueous Electrolyte Solutions

Animated molecular dynamics simulations of hydrated caesium-smectite interlayers

Computer animation of center of mass coordinates obtained from 800 ps molecular dynamics simulations of Cs-smectite hydrates (1/3 and 2/3 water monolayers) provided information concerning the structure and dynamics of the interlayer region that could not be obtained through traditional simulation analysis methods. Cs formed inner sphere complexes with the mineral surface, and could be seen to j...