Monte Carlo simulations have been carried out for liquid 1,2-dimethoxyethane in the NVT ensemble at 298 K with 125 and 216 molecules. The intermolecular interactions are described as sums of Lennard-Jones and Coulomb terms. The intramolecular rotations are described by an analytical potential function fitted to MM2 energies. The heat of vaporization is found in good agreement with the experimental value. While the gas phase is a mixture of gauche and anti conformations, in the pure liquid the gauche conformation is preferred, as found experimentally. The liquid is disordered with high coordination numbers and the most evident packing effect is shown by terminal CH3 groups.
|Data di pubblicazione:||1990|
|Titolo:||A Monte Carlo simulation of liquid 1, 2-dimethoxyethane|
|Rivista:||THE JOURNAL OF PHYSICAL CHEMISTRY|
|Codice identificativo ISI:||WOS:A1990DE69600077|
|Codice identificativo Scopus:||2-s2.0-0042959707|
|Appare nelle tipologie:||Articolo su Rivista|