Structure and dynamics of liquid formamide Original Research Article

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 fornamide 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.