Force field comparisons of the heat capacity of carbon nanotubes

C. Y. Guo; B. Montgomery Pettitt; L. T. Wheeler

doi:10.1080/08927020600962956

Force field comparisons of the heat capacity of carbon nanotubes

C. Y. Guo, B. Montgomery Pettitt, L. T. Wheeler

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

17 Scopus citations

Abstract

The force fields Tersoff, CHARMM, COMPASS, CVFF and PCFF are compared using molecular calculations and simulations of SWNT thermal properties. The heat capacity results from the force fields vary significantly in the low (room) temperature range. The COMPASS force field best reproduces the phonon frequencies calculated from density functional theory and is consistent with the Raman scattering results. The temperature dependent behavior of SWNT heat capacity is investigated using harmonic and quasi-harmonic dynamics theories. The impact of quasi-harmonic analysis is not significant in the low and intermediate temperature range (below 500K). Thus, force field comparisons based on the harmonic approximation are valid in that temperature range. Above 500K, heat capacity results based on the Tersoff force field using a quasi-harmonic approximation are further investigated.

Original language	English (US)
Pages (from-to)	839-848
Number of pages	10
Journal	Molecular Simulation
Volume	32
Issue number	10-11
DOIs	https://doi.org/10.1080/08927020600962956
State	Published - Aug 1 2006
Externally published	Yes

Keywords

Molecular dynamics
Molecular mechanics
Nanotubes
Quasi-harmonic

ASJC Scopus subject areas

General Chemistry
Information Systems
Modeling and Simulation
General Chemical Engineering
General Materials Science
Condensed Matter Physics

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10.1080/08927020600962956

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title = "Force field comparisons of the heat capacity of carbon nanotubes",

abstract = "The force fields Tersoff, CHARMM, COMPASS, CVFF and PCFF are compared using molecular calculations and simulations of SWNT thermal properties. The heat capacity results from the force fields vary significantly in the low (room) temperature range. The COMPASS force field best reproduces the phonon frequencies calculated from density functional theory and is consistent with the Raman scattering results. The temperature dependent behavior of SWNT heat capacity is investigated using harmonic and quasi-harmonic dynamics theories. The impact of quasi-harmonic analysis is not significant in the low and intermediate temperature range (below 500K). Thus, force field comparisons based on the harmonic approximation are valid in that temperature range. Above 500K, heat capacity results based on the Tersoff force field using a quasi-harmonic approximation are further investigated.",

keywords = "Molecular dynamics, Molecular mechanics, Nanotubes, Quasi-harmonic",

author = "Guo, {C. Y.} and Pettitt, {B. Montgomery} and Wheeler, {L. T.}",

note = "Funding Information: The authors wish to acknowledge the support of the Texas Institute for Intelligent Bio-Nano Materials and Structures for Aerospace Vehicles, funded by NASA Cooperative Agreement No. NCC-1-02038. BMP also thanks the Robert A Welch Foundation for partial support.",

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journal = "Molecular Simulation",

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T1 - Force field comparisons of the heat capacity of carbon nanotubes

AU - Guo, C. Y.

AU - Pettitt, B. Montgomery

AU - Wheeler, L. T.

N1 - Funding Information: The authors wish to acknowledge the support of the Texas Institute for Intelligent Bio-Nano Materials and Structures for Aerospace Vehicles, funded by NASA Cooperative Agreement No. NCC-1-02038. BMP also thanks the Robert A Welch Foundation for partial support.

PY - 2006/8/1

Y1 - 2006/8/1

N2 - The force fields Tersoff, CHARMM, COMPASS, CVFF and PCFF are compared using molecular calculations and simulations of SWNT thermal properties. The heat capacity results from the force fields vary significantly in the low (room) temperature range. The COMPASS force field best reproduces the phonon frequencies calculated from density functional theory and is consistent with the Raman scattering results. The temperature dependent behavior of SWNT heat capacity is investigated using harmonic and quasi-harmonic dynamics theories. The impact of quasi-harmonic analysis is not significant in the low and intermediate temperature range (below 500K). Thus, force field comparisons based on the harmonic approximation are valid in that temperature range. Above 500K, heat capacity results based on the Tersoff force field using a quasi-harmonic approximation are further investigated.

AB - The force fields Tersoff, CHARMM, COMPASS, CVFF and PCFF are compared using molecular calculations and simulations of SWNT thermal properties. The heat capacity results from the force fields vary significantly in the low (room) temperature range. The COMPASS force field best reproduces the phonon frequencies calculated from density functional theory and is consistent with the Raman scattering results. The temperature dependent behavior of SWNT heat capacity is investigated using harmonic and quasi-harmonic dynamics theories. The impact of quasi-harmonic analysis is not significant in the low and intermediate temperature range (below 500K). Thus, force field comparisons based on the harmonic approximation are valid in that temperature range. Above 500K, heat capacity results based on the Tersoff force field using a quasi-harmonic approximation are further investigated.

KW - Molecular dynamics

KW - Molecular mechanics

KW - Nanotubes

KW - Quasi-harmonic

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Force field comparisons of the heat capacity of carbon nanotubes

Abstract

Keywords

ASJC Scopus subject areas

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