Molecular Simulation of Mineral-Solution Interfaces

Dear Colleagues,

With the dramatic supercomputing hardware and software progress over the last 10–20 years, the geochemical research community is becoming more and more interested in the application of computational molecular modeling techniques for the studies of minerals and mineral-solution interfaces in order to solve a wide variety of important geochemical, mineralogical, and environmental problems.

Most geochemical reactions involve fluid phases and take place at mineral–fluid interfaces or in confined spaces of mineral interlayers and nanopores. These reactions affect many important natural and technological processes controlling mineral weathering and dissolution; adsorption and release of environmental contaminants in soil and water; the fate of CO₂ in geological carbon sequestration; flotation and other mineral processing technologies; long-term stability and safety of geological nuclear waste repositories; enhanced oil and gas recovery from unconventional sources, etc. Fundamental molecular-scale understanding of the chemistry and physics involved in all these processes is essential.

We invite contributions to this Special Issue on all aspects of molecular simulation of mineral-solution interfaces using various modeling techniques from quantum ab initio, to classical force field based molecular dynamics (MD) and Monte Carlo (MC) methods, to mesoscale coarse grained simulations, etc. Contributions making direct links between atomistic computer simulations of mineral-solution interfaces and molecular scale experimental studies, such as synchrotron X-ray, neutron scattering, and other surface-sensitive techniques, are espeically encouraged.

Dr. Andrey G. Kalinichev
Guest Editor

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