Force field model and molecular dynamics simulation of polyynes

Abstract The molecular force field model for polyynes is developed by fitting the empirical force field potential function into intermolecular interaction potentials of various configurations including side-by-side, parallel, crossover, and head-to-head configurations calculated using the Moller–Plesset perturbation theory at MP2/6-311G(d, p) level of theory. And the force field model is applied to the molecular dynamics simulation of polyyne–methanol mixture. The calculations reveal that the polyyne molecules aggregate in bundles, and hydrogen bonds are formed between the polyyne hydrogen and methanol oxygen.