Molecular dynamic simulations of single, interacting, and sheared double layers - 1. Configuration of a double layer

This article presents the results of molecular dynamic simulations of doubl e layers developing on a hat mineral surface in aqueous sodium chloride sol ution. This part depicts the simulation results compared to classical doubl e layer theory. Ion distribution, solvent orientation, and potential curve were derived for this propose. Dynamical values were calculated in the stea dy state and used to assess the idea of two parts of a double layer, stagna nt and mobile, separated by a shear plane. (C) 1998 Academic Press.