Structure of liquid ethylene glycol: A molecular dynamics simulation study with different force fields

The structure of liquid ethylene glycol at room temperature is examined by performing molecular dynamics ~MD! simulation studies for several different liquid phase force fields. We compare the properties obtained and analyze the differences which arise from the use of these models. A thorough study of molecular conformation and intermolecular structure for the different potential models is carried out given that three of the studied force fields have the same intermolecular parameters and different intramolecular interactions. In addition, the effect of molecular shape on the intermolecular structure is discussed. Due to the important role played by the highly directional forces occurring in hydrogen bonded systems, in their intermolecular structure and in the macroscopic properties of the system, we pay special attention to the analysis of the features of the hydrogen bonding patterns present in the liquid. Revealing an overall agreement with the available structural experimental data, the results obtained show that, for the simulated models, the intermolecular structure is rather similar. The dynamics of the system is studied through the self-diffusion coefficients and, in contrast to the structural properties, the results obtained for the distinct models are quite different. © 2001 American Institute of Physics. @DOI: 10.1063/1.1340605#