CLAYFF force field

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Revision as of 17:04, 18 January 2011 by 134.253.26.6 (talk) (CLAYFF is a molecular simulation code for modeling the interaction of atomic, ionic and molecular species with relatively disordered multicomponent mineral systems such as clays.)
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With the issue of rising atmospheric concentration of the Greenhouse (global warming) gas, carbon dioxide (CO2) also comes a burgeoning interest in novel repositories in which to inexpensively "bury" CO2 to reduce its atmospheric load. This issue, among others, has prompted scientists to examine various ubiquitous and inexpensive clays (For example, montmorrillonite or kaolinite as potential CO2 repositories), But clays are heterogeneous, somewhat unstructured andmolecularly complex entities (by comparison to, for example, pure salt --- sodium chloride --- crystals), and there are uncertainties in experimental methods for studying the binding and retention of other atoms, ions, and molecules (such as CO2) to hydrated (water-wettened) clays. Hence, it is important to apply theoretical molecular models to achieve a fundamental atomic-level understanding, interpretation, and prediction of these chemical phenomena. CLAYFF,a molecular simulation code developed by Sandia National Laboratories chemist, Randall Cygan and collaborators at the University of Illinois at Urbana-Champaign, is suitable for the simulation of hydrated and multicomponent mineral systems and their interfaces with aqueous solutions. The CLAYFF approach treats most interatomic interactions as nonbonded. This allows the effective use of the force field for a wide variety of phases and to properly account for energy and momentum transfer between the fluid phase and the solid, while keeping the number of parameters small enough to allow modeling of relatively large and highly disordered systems such as clays.


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CLAYFF[1] is a general force field suitable for the simulation of hydrated and multicomponent mineral systems and their interfaces with aqueous solutions.

Functional form

Parameters

References