Structure and dynamics of liquid ethanol
Journal Article
·
· Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical
- Universitat de Barcelona (Spain)
- Universitat Politecnica de Catalunya, 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 W.L. Jorgensen. 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. 30 refs., 13 figs., 5 tabs.
- OSTI ID:
- 501907
- Journal Information:
- Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical, Journal Name: Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical Journal Issue: 1 Vol. 101; ISSN 1089-5647; ISSN JPCBFK
- Country of Publication:
- United States
- Language:
- English
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