Thermodynamics of diatomic guests in β-quinol clathrates

Liem X. Dang; B. Montgomery Pettitt

doi:10.1021/j100346a082

Thermodynamics of diatomic guests in β-quinol clathrates

Liem X. Dang, B. Montgomery Pettitt

Research output: Contribution to journal › Article › peer-review

10 Scopus citations

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 language	English (US)
Pages (from-to)	3794-3799
Number of pages	6
Journal	Journal of physical chemistry
Volume	93
Issue number	9
DOIs	https://doi.org/10.1021/j100346a082
State	Published - 1989
Externally published	Yes

ASJC Scopus subject areas

General Engineering
Physical and Theoretical Chemistry

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10.1021/j100346a082

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title = "Thermodynamics of diatomic guests in β-quinol clathrates",

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.",

author = "Dang, {Liem X.} and Pettitt, {B. Montgomery}",

year = "1989",

doi = "10.1021/j100346a082",

language = "English (US)",

volume = "93",

pages = "3794--3799",

journal = "Journal of physical chemistry",

issn = "0022-3654",

publisher = "American Chemical Society",

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T1 - Thermodynamics of diatomic guests in β-quinol clathrates

AU - Dang, Liem X.

AU - Pettitt, B. Montgomery

PY - 1989

Y1 - 1989

N2 - 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.

AB - 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.

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U2 - 10.1021/j100346a082

DO - 10.1021/j100346a082

M3 - Article

AN - SCOPUS:0347147340

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JO - Journal of physical chemistry

JF - Journal of physical chemistry

IS - 9

ER -

Thermodynamics of diatomic guests in β-quinol clathrates

Abstract

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