Molecular dynamics computer simulations involve solving Newtonís equations of motion (F=ma). Forces on the atoms are derived from an assumed interatomic potential function. Some good texts and/or reviews of the technique are given below:
Woodcock , ìMolecular dynamics calculations on molten ionic saltsî in Advances in Molten Salt Chemistry, Vol. 3, chapt.1, Plenum Press.
Allen and Tildesley, Computer simulation of liquids, Oxford Sci. Pub.
Haile, Molecular dynamics simulation, Wiley, 1992
In our case, a multibody potential has been developed for performing the simulations of interest in our lab.
The following figures give the potential function and a few references to the use of the potential.
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