Introduction to a Special Issue on Molecular Computer Simulations of Clays and Clay–water Interfaces: Recent Progress, Challenges, and Opportunities
Over recent years, a steady increase has been noted in the publication of research articles in Clays and Clay Minerals which have included the use of molecular simulation methods. Based on a keyword search of Web of Science , the number of molecular simulation papers has increased from zero during the first four decades of the journal to five during the late 1990s, to 14 in the 2000s, to 36 so far in the 2010s including those published in this special issue. Most research papers using computational molecular modeling approaches to study the properties of clays and clay-related systems and their practical applications are published in the broader materials science and chemical engineering literature.

The clay-minerals community has taken quite a long time to embrace the technical insights associated with using a molecular modeling approach. Not only does a molecular basis help to develop and test crystallographic models of clay structures, it provides critical insight into understanding the fundamental mechanisms that control many physical and chemical properties, thermodynamics, kinetic processes, and reactivity. Molecular simulations help in the interpretation of spectroscopies and microscopies, and in many other critical issues associated with the behavior and dynamics of clay mineral systems. Though clearly not a panacea for all technical challenges in clay mineralogy, molecular models and simulations provide a solid theoretical context to enable us to delve deeper into the fundamental …