Parallel-Tempering Monte Carlo Study of (H<inf>2</inf>O)<inf>n</inf> = 6-9

Tharrington, AN and Jordan, KD (2003) Parallel-Tempering Monte Carlo Study of (H<inf>2</inf>O)<inf>n</inf> = 6-9. Journal of Physical Chemistry A, 107 (38). 7380 - 7389. ISSN 1089-5639

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Abstract

A theoretical study was performed on water clusters. Parallel-tempering Monte Carlo simulations were used to characterize the finite temperature behavior of the water clusters. The heat capacities, quenched energy distributions, and Landau free energies were calculated to find the nature of the structural transformations that occurred with increasing temperature. Cluster systems were found to be important for computer simulations because their potential energy surfaces possessed large numbers of minima, separated by large potential energy barriers.

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Details

Item Type:	Article
Status:	Published
Creators/Authors:	Creators Email Pitt Username ORCID Tharrington, AN Jordan, KD jordan@pitt.edu JORDAN
Date:	25 September 2003
Date Type:	Publication
Journal or Publication Title:	Journal of Physical Chemistry A
Volume:	107
Number:	38
Page Range:	7380 - 7389
DOI or Unique Handle:	10.1021/jp030355f
Schools and Programs:	Dietrich School of Arts and Sciences > Chemistry
Refereed:	Yes
ISSN:	1089-5639
Date Deposited:	08 Apr 2013 17:26
Last Modified:	02 Feb 2019 15:56
URI:	http://d-scholarship.pitt.edu/id/eprint/18064

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