Chapter 13 Stability and dynamics of ice and clathrate hydrate

Hideki Tanaka

doi:10.1016/S1380-7323(99)80046-6

Chapter 13 Stability and dynamics of ice and clathrate hydrate

Hideki Tanaka

Research output: Chapter in Book/Report/Conference proceeding › Chapter

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Abstract

Thermodynamic stability and dynamics via normal mode analysis of ices and clathrate hydrates have been investigated. The free energy of those solids is calculated from various components separately; the interaction energy at temperature 0 K, the vibrational free energy, and the configurational entropy arising from disordering of protons and cage occupation. This enables us to evaluate the thermodynamic stability of clathrate hydrates from only intermolecular interactions. It is also shown that this method is available to predict relative stability of ice polymorphs and their anomalous properties at low temperature.

Original language	English
Title of host publication	Theoretical and Computational Chemistry
Publisher	Elsevier
Pages	533-578
Number of pages	46
Edition	C
DOIs	https://doi.org/10.1016/S1380-7323(99)80046-6
Publication status	Published - 1999

Publication series

Name	Theoretical and Computational Chemistry
Number	C
Volume	7
ISSN (Print)	1380-7323

ASJC Scopus subject areas

Physical and Theoretical Chemistry

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10.1016/S1380-7323(99)80046-6

Cite this

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title = "Chapter 13 Stability and dynamics of ice and clathrate hydrate",

abstract = "Thermodynamic stability and dynamics via normal mode analysis of ices and clathrate hydrates have been investigated. The free energy of those solids is calculated from various components separately; the interaction energy at temperature 0 K, the vibrational free energy, and the configurational entropy arising from disordering of protons and cage occupation. This enables us to evaluate the thermodynamic stability of clathrate hydrates from only intermolecular interactions. It is also shown that this method is available to predict relative stability of ice polymorphs and their anomalous properties at low temperature.",

author = "Hideki Tanaka",

note = "Funding Information: The author thanks Professor I. Ohmine and Drs. K. Kiyohara, K. Koga, Y. Tamai, R. Yamamoto, and I. Okabe, R. Inoue for a long term cooperative research work on water, ice and clathrate hydrate. He is also grateful to Dr. J. Slovak for critical reading of the manuscript. This work is supported by Grant-in-Aid from the Ministry of Education, Science and Culture and also by the Computer Center of Institute for Molecular Science.",

year = "1999",

doi = "10.1016/S1380-7323(99)80046-6",

language = "English",

series = "Theoretical and Computational Chemistry",

publisher = "Elsevier",

number = "C",

pages = "533--578",

booktitle = "Theoretical and Computational Chemistry",

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T1 - Chapter 13 Stability and dynamics of ice and clathrate hydrate

AU - Tanaka, Hideki

N1 - Funding Information: The author thanks Professor I. Ohmine and Drs. K. Kiyohara, K. Koga, Y. Tamai, R. Yamamoto, and I. Okabe, R. Inoue for a long term cooperative research work on water, ice and clathrate hydrate. He is also grateful to Dr. J. Slovak for critical reading of the manuscript. This work is supported by Grant-in-Aid from the Ministry of Education, Science and Culture and also by the Computer Center of Institute for Molecular Science.

PY - 1999

Y1 - 1999

N2 - Thermodynamic stability and dynamics via normal mode analysis of ices and clathrate hydrates have been investigated. The free energy of those solids is calculated from various components separately; the interaction energy at temperature 0 K, the vibrational free energy, and the configurational entropy arising from disordering of protons and cage occupation. This enables us to evaluate the thermodynamic stability of clathrate hydrates from only intermolecular interactions. It is also shown that this method is available to predict relative stability of ice polymorphs and their anomalous properties at low temperature.

AB - Thermodynamic stability and dynamics via normal mode analysis of ices and clathrate hydrates have been investigated. The free energy of those solids is calculated from various components separately; the interaction energy at temperature 0 K, the vibrational free energy, and the configurational entropy arising from disordering of protons and cage occupation. This enables us to evaluate the thermodynamic stability of clathrate hydrates from only intermolecular interactions. It is also shown that this method is available to predict relative stability of ice polymorphs and their anomalous properties at low temperature.

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DO - 10.1016/S1380-7323(99)80046-6

M3 - Chapter

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T3 - Theoretical and Computational Chemistry

SP - 533

EP - 578

BT - Theoretical and Computational Chemistry

PB - Elsevier

ER -

Chapter 13 Stability and dynamics of ice and clathrate hydrate

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