J. Chem. Phys. 114, 3187 (2001)
(a) Center for Molecular Modeling, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323 USA
(b) Departament de Física Fonamental, Universitat de Barcelona, Diagonal 647, 08028 Barcelona, Spain.,
(c) Departament de Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya, Sor Eulàlia d'Anzizu s.n., B4-B5, 08034, Barcelona, Spain.
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.