Renshi Zhang, W. Mattice
Jun 15, 1993
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Influential Citations
8
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Journal
Journal of Chemical Physics
Abstract
Molecular dynamics has been used for the first time for the study of the conformational properties of cyclohexadecane, c‐C16H32. By analyzing a long molecular dynamics trajectory (14.5 ns) at 450 K, equilibrium statistics such as the relative populations of different isomeric conformers and the probability ratios, p(gt)/p(tt), p(gg)/p(tt), and p(gg)/p(gtg), of different conformational segments, have been studied. The dynamic properties including the transition modes of gauche migration and gauche‐pair creation, which have been reported before in n‐alkanes, and the auto‐ and cross‐correlations of the bond dihedral angles, have also been obtained. It was possible to make direct comparisons on some of the statistics with theory and experiment. Most of the results extracted from the molecular dynamics trajectory lie in between previously reported experimental and theoretical values. Many previously predicted conformers have been confirmed by our simulations. The results of the population probability of the mo...