A Molecular Dynamics Study of Water Clathrates
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.
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
Mechanical and Aerospace Engineering
Article - Journal
© 1983 American Chemical Society (ACS), All rights reserved.