Thermodynamics of diatomic guests in β-quinol clathrates

Liem X. Dang, Bernard Pettitt

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

Theoretical estimates of molecular contributions to the thermodynamics of diatomic-filled β-quinol clathrates are made. Both harmonic analyses and low-temperature molecular dynamics simulations were used in conjunction with molecular mechanics potentials. The agreement for the N2 and CO heat capacity difference was reasonable, while that for NO and O2 was not. An analysis of the heat capacity differences and possible origins of the disagreement is given.

Original languageEnglish (US)
Pages (from-to)3794-3799
Number of pages6
JournalJournal of Physical Chemistry
Volume93
Issue number9
StatePublished - 1989
Externally publishedYes

Fingerprint

Hydroquinones
clathrates
Specific heat
specific heat
Thermodynamics
thermodynamics
Molecular mechanics
Carbon Monoxide
Molecular dynamics
molecular dynamics
harmonics
Computer simulation
estimates
simulation
Temperature

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Thermodynamics of diatomic guests in β-quinol clathrates. / Dang, Liem X.; Pettitt, Bernard.

In: Journal of Physical Chemistry, Vol. 93, No. 9, 1989, p. 3794-3799.

Research output: Contribution to journalArticle

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