Molecular computer simulations of clays and clay-water interfaces: Recent progress, challenges, and opportunities - Introduction to a special issue of Clays and Clay Minerals
The physical nature of clay minerals presents the challenge for examining clay mineral systems from a molecular perspective. A combination of micron-scale character of clay minerals and the stacking disorder of clay platelets limits our technical ability to fully evaluate atomic positions and crystal structures of these common materials found in soils and sediments. The low crystal symmetry of clays and their multicomponent compositions, atomic defects, atomic site and layer stacking disorder, variable water content, and related issues present significant challenges for the characterization of clays and clay minerals with atomic-scale detail. Fortunately, computational chemistry methods involving classical potential energy force fields and first principles (i.e. ab initio) methods provide a practical alternative for evaluating the structure and behavior of clay minerals on an atomistic and electronic basis.
This special issue of Clays and Clay Minerals brings together a large group of researchers currently active in using molecular simulations to understand the electronic and molecular behavior of clay minerals and clay mineral processes. They illustrate and summarize many of the most recent developments in the field that happened over the last 10-15 years since the previous such publication of The Clay Minerals Society (Kubicki and Bleam, 2003). The research articles include authors from numerous countries, and represent a diversity of topics and simulation methods.