STRUCTURE AND PROPERTIES OF NEAT LIQUIDS USING NONADDITIVE MOLECULAR-DYNAMICS - WATER, METHANOL, AND N-METHYLACETAMIDE

We present the first nonadditive molecular dynamics simulation of orga nic liquids, studying the structure and energetics of methanol and N-m ethylacetamide. Beginning with an additive potential that reproduces t he structure and energetics of these liquids quite well, we have shown that one can simply reduce the atomic charges by a scale factor in th e range of 0.88-0.90 and add isotropic atomic polarizabilities to crea te nonadditive models that also quite accurately reproduce the structu res and energies of these liquids. Thus, we have a clear pathway for t he general inclusion of nonadditive effects for organic and biological molecules.