STRUCTURE AND DYNAMICS OF LIQUID FORMAMIDE

Molecular dynamics simulations have been performed for liquid formamide using both the optimized potential for liquid simulation (OPLS) and the test particle model (T-model). Results are reported for various atom-atom radial distributions, hydrogen bond network structure and time correlation functions. H-bond structure and translational/rotational dynamics of formamide molecules from both simulations are compared with available experimental data. While the H-bonds predicted by OPLS model are shorter and energetically stronger, both formamide models give a qualitatively similar picture of a continuous bulk H-bond network in liquid formamide, The T-model describes the dynamic properties of formamide significantly better,