Molecular dynamics simulations of the electrical double layer on smectite surfaces contacting concentrated mixed electrolyte (NaCl–CaCl2) solutions
نویسندگان
چکیده
منابع مشابه
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...
متن کاملMolecular 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...
متن کاملGENERAL 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...
متن کاملAnimated 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...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Colloid and Interface Science
سال: 2011
ISSN: 0021-9797
DOI: 10.1016/j.jcis.2011.04.063