METHODS AND SYSTEMS FOR ACCURATE SIMULATION OF SURFACES AND INTERFACES OF FCC METALS

摘要

The Lennard-Jones parameters for metals, such as fcc metals, have been developed which are suitable for the simulation of the metals, alloys, and interfaces with water, organic, inorganic, and biological molecules. The models are compatible with common materials-oriented and biomolecular force fields, and can thus be integrated in commercial simulation packages to extend their applicability to any metal-related systems.