Randall T. Cygan

TL;DR: In this article, a general force field, CLAYFF, was developed for the simulation of hydrated and multicomponent mineral systems and their interfaces with aqueous solutions, and the potentials were derived from parametrizations incorporating structural and spectroscopic data for a variety of simple hydrated compounds.

TL;DR: No basal plane participation is required to explain the site densities determined from proton adsorption isotherms, and independent evidence from scanning force microscopy points to a higher percentage of edge surface area due to thicker particles and basal surface steps than previously assumed.

TL;DR: In this article, the authors used force fields and quantum-chemical methods of electronic structure calculations to evaluate the structure and dynamics of clays on an atomic scale, and combined with classical energy minimization, molecular dynamics, and Monte Carlo techniques, quantum methods provided accurate models of layered materials such as clay minerals, layered double hydroxides, and clay polymer nanocomposites.

TL;DR: In this paper, a series of molecular dynamics simulations and vibrational analyses have been completed to assess the molecular interactions associated with incorporation of CO2 and H2O in the interlayer of montmorillonite clay and to help validate the models with experimental observation.

TL;DR: In this article, molecular dynamics simulations of liquid water adsorbed on the muscovite (001) surface provide a greatly increased, atomistically detailed understanding of surface-related effects on water.