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Entropy of water calculated from harmonic approximation: estimation of the accuracy of method

Abstract

Some molecular dynamics simulations were performed for liquid TIP4P and SPC water at a constant density (1.00 g/cm(3)) and within the temperature range of 5-90 degrees C. By using harmonic approximation, both the entropy of water S-H and the specific heat c(v) were calculated, and the results were compared to literature data. It was found that harmonic approximation overestimates absolute entropy of TIP4P water by 5.6 J/mol K (similar to 9.5%) at 278 K, but only by 0.4 J/mol K (similar to 0.5%) at 363 K. The value of the specific heat, however, is strongly underestimated: for TIP4P and SPC model, we obtain 59.5 and 56.9 J/mol K using harmonic approximation, while the correct values are 79.0 and 72.3 J/mol K, respectively.

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DOI:
Digital Object Identifier (open in new tab) 10.1063/1.2921161
License
Copyright (2008 American Institute of Physics)

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Category:
Articles
Type:
artykuł w czasopiśmie z listy filadelfijskiej
Published in:
JOURNAL OF CHEMICAL PHYSICS no. 128,
ISSN: 0021-9606
Language:
English
Publication year:
2008
Bibliographic description:
Zielkiewicz J.: Entropy of water calculated from harmonic approximation: estimation of the accuracy of method// JOURNAL OF CHEMICAL PHYSICS. -Vol. 128., nr. iss. 19 (2008),
DOI:
Digital Object Identifier (open in new tab) 10.1063/1.2921161
Verified by:
Gdańsk University of Technology

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