A Molecular Dynamics Study of Water Clathrates

Author

P. L. M. Plummer
T. S. Chen, Missouri University of Science and TechnologyFollow

Abstract

Molecular dynamics calculations were carried out for a series of temperatures between 67 and 315 K for a 20 water molecule microcluster. These studies provided geometrical properties such as pair distribution functions, dynamic properties such as power spectra, and thermodynamic properties such as the caloric equation of state. The molecules were originally arranged in a pentagonal dodecahedral clathrate configuration. The cluster showed a change in structure and other properties around 200 K but did not dissociate even above 300 K.

Recommended Citation

P. L. Plummer and T. S. Chen, "A Molecular Dynamics Study of Water Clathrates," The Journal of Physical Chemistry, American Chemical Society (ACS), Jan 1983.

The definitive version is available at https://doi.org/10.1021/j100244a043

Department(s)

Mechanical and Aerospace Engineering

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 1983 American Chemical Society (ACS), All rights reserved.

Publication Date

01 Jan 1983