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Title: 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 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.
Authors:
;  [1] ;  [2]
  1. Universitat de Barcelona (Spain)
  2. Universitat Politecnica de Catalunya, Barcelona (Spain)
Publication Date:
OSTI Identifier:
501907
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical; Journal Volume: 101; Journal Issue: 1; Other Information: PBD: 2 Jan 1997
Country of Publication:
United States
Language:
English
Subject:
40 CHEMISTRY; 66 PHYSICS; ETHANOL; THERMODYNAMICS; THERMODYNAMIC PROPERTIES; MOLECULAR STRUCTURE; COMPUTERIZED SIMULATION; MOLECULAR MODELS; CHEMICAL BONDS