J. Phys. Chem. B 101, 78-86 (1997)

Structure and dynamics of liquid ethanol

Leonor Saiz(a), J.A. Padró(a), andE. Guàrdia(b)

(a) Departament de Física Fonamental, Universitat de Barcelona, Diagonal 647, 08028 Barcelona, Spain.,

(b) Departament de Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya, Sor Eulàlia d'Anzizu s.n., B4-B5, 08034, Barcelona, Spain.

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. Chem. 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 are compared with those for methanol in earlier computer simulation studies.