Journal of Physical Chemistry B, Vol.101, No.1, 78-86, 1997
Structure and Dynamics of Liquid Ethanol
Molecular dynamics simulations of liquid ethanol at four thermodynamic states ranging from T = 173 K to T = 348 K were carried out using the transferable OPLS potential model of Jorgensen (J. Phys. Chern. 1986, 90, 1276). Both static and dynamic properties are analyzed. The resulting properties show an overall agreement with available experimental data. Special attention is paid to the hydrogen bonds and to their influence on the molecular behavior. Results for liquid ethanol art compared with those for methanol in earlier computer simulation studies.
Keywords:INTERMOLECULAR POTENTIAL FUNCTIONS;INCLUDING INTERNAL-ROTATION;HYDROGEN-BONDING LIQUIDS;X-RAY-DIFFRACTION;MOLECULAR-DYNAMICS;COMPUTER-SIMULATION;SELF-DIFFUSION;METHANOL;ALCOHOLS;TEMPERATURE