Hydrogen bonded network properties in liquid formamide

摘要

Molecular dynamics simulations have been performed for liquid formamide using two differenttypes of potential model (OPLS, Cordeiro). The structural results obtained from simulation werecompared to experimental (x-ray and neutron diffraction measurements) outcomes. A generallygood agreement for both models examined has been found, but in the hydrogen bonded region (2.9A) the Cordeiro model shows a slightly better fit. Besides the evaluation of partial radial distributionfunctions, orientational correlation functions and energy distribution functions, describing thehydrogen bonded structure, have been calculated based on the statistical analysis of configurations,resulting into a new insight in the clustering properties and topology of hydrogen bonded network.It has been shown that in liquid formamide exists a continuous hydrogen bonded network and fromthe analysis of the distribution of small rings revealed the ring size distribution in liquid formamide.Our study resulted that the ring size distribution of the hydrogen bonded liquid formamide shows abroad distribution with a maximum around 11. It has been found that the topology in formamide issignificantly different than in water.