Molecular simulation of imogolite

Structure, hydration, physical properties, etc.

Abstract

Molecular simulation (molecular dynamics) studies of imogolite are shown interms of molecular behavior, hydration, properties of water in imogolite tube, mechanical properties, etc. The contents are molecular dynamics method and interatomic interaction model, making numerical model of imogolite structure, molecular behavior, imogolite surface and hydration, structure and diffusion of water in imogolite tube, etc.