Comparison of the Structure of Liquid Amides as Determined by Diffraction Experiments and Molecular Dynamics Simulations

Abstract

The intermodular structures of liquid formamide, N-methylformamide and N,N-dimethylformamide at room temperature are studied by means of NVE molecular dynamics computer simulations. Newly developed flexible models are used. X-ray and neutron weighted structure and total radial pair distribution functions are computed from the simulated site-site pair distribution functions. They are compared with experimental results. The agreement is usually satisfactory as far as heavy atom pairs are concerned while the lengths of the hydrogen bonds are found to be systematically too long in the simulations.