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, Vol. 101, Issue 1; Other Information: PBD: 2 Jan 1997
- Country of Publication:
- United States
- Language:
- English
Similar Records
Vapor-liquid equilibria for methanol + ethanol + calcium chloride, + ammonium iodide, and + sodium iodide at 298.15 K
Adsorption and solvation of ethanol at the water liquid-vapor interface: A molecular dynamics study
On interfacial properties of tetrahydrofuran: Atomistic and coarse-grained models from molecular dynamics simulation
Journal Article
·
Wed Mar 01 00:00:00 EST 1995
· Journal of Chemical and Engineering Data
·
OSTI ID:501907
+1 more
Adsorption and solvation of ethanol at the water liquid-vapor interface: A molecular dynamics study
Journal Article
·
Thu Apr 17 00:00:00 EDT 1997
· Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical
·
OSTI ID:501907
On interfacial properties of tetrahydrofuran: Atomistic and coarse-grained models from molecular dynamics simulation
Journal Article
·
Thu Apr 14 00:00:00 EDT 2016
· Journal of Chemical Physics
·
OSTI ID:501907
+3 more