PNNL

Abstract

Molecular simulation techniques represent a powerful complement to experiment for studying the surfaces and interfaces of minerals, not least because we can easily visualize the surface processes. The aim of this presentation is to describe recent work using molecular simulation methods to model the structure, stability and reactivity of mineral surfaces and how the simulation of these properties can be used to predict morphologies. Initially, we will describe how molecular simulation techniques can be used to give a reliable description of the surfaces. One of the significant contributions that atom-based simulation methods can make is in the investigation of competitive adsorption of impurities at surfaces and several examples are shown. Finally, two approaches for increasing the scope and reliability of the simulations are discussed, namely, electronic structure calculations, which enable us to explore the mineral surface stoichiometry and potential-based molecular dynamics simulations, which introduce dynamical contribution to the surface processes and hence allows for detailed characterization of the mineral-water interface.