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Comment on "A centroid molecular dynamics study of liquid para hydrogen and ortho deuterium" [J. Chem. Phys. 121, 6412 (2004)]

Miller, Thomas F., III and Manolopolous, David E. and Madden, Paul A. and Konieczny, Martin and Oberhofer, Harald (2005) Comment on "A centroid molecular dynamics study of liquid para hydrogen and ortho deuterium" [J. Chem. Phys. 121, 6412 (2004)]. Journal of Chemical Physics, 122 (5). Art. No. 057101. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:MILjcp05a

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Abstract

We show that the two phase points considered in the recent simulations of liquid para hydrogen by Hone and Voth lie in the liquid-vapor coexistence region of a purely classical molecular dynamics simulation. By contrast, their phase point for ortho deuterium was in the one-phase liquid region for both classical and quantum simulations. These observations are used to account for their report that quantum mechanical effects enhance the diffusion in liquid para hydrogen and decrease it in ortho deuterium.


Item Type:Article
Additional Information:©2005 American Institute of Physics. Received 11 October 2004; accepted 5 November 2004; published 18 January 2005. See also: Gregory A. Voth et al. Response to "Comment on `A centroid molecular dynamics study of liquid para-hydrogen and ortho-deuterium'" [J. Chem. Phys. 122, 057101 (2005)]. J. Chem. Phys. 122, 057102 (2005). 2. Tyler D. Hone et al. A centroid molecular dynamics study of liquid para-hydrogen and ortho-deuterium. J. Chem. Phys. 121, 6412 (2004).
Subject Keywords:molecular dynamics method, liquid-vapour transformations, liquid theory, diffusion, phase equilibrium, hydrogen, deuterium
Record Number:CaltechAUTHORS:MILjcp05a
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:MILjcp05a
Alternative URL:http://dx.doi.org/10.1063/1.1839867
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:11039
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:24 Jun 2008
Last Modified:26 Dec 2012 10:08

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