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 resul ting properties show an overall agreement with available experimental data. Special attention is paid to the hydrogen bonds and to their inf luence on the molecular behavior. Results for liquid ethanol art compa red with those for methanol in earlier computer simulation studies.