Molecular dynamics calculation of the density of states for poly(ethylene): collective versus local modes

D. W. Noid; B. G. Sumpter; B. Wunderlich

doi:10.1016/S0003-2670(00)82069-3

Molecular dynamics calculation of the density of states for poly(ethylene): collective versus local modes

D. W. Noid, B. G. Sumpter, B. Wunderlich

Center for Nanophase Matls Sciences

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

15 Scopus citations

Abstract

A realistic model for a poly(ethylene) crystal is used in a molecular dynamics simulation of the motion. The multiple signal classification technique is applied to compute the temperature dependence of the density of states g(ω) in both the collective-mode (normal) and local-mode descriptions. The results from this new simulation are compared with those from the more standard technique of computation of g(ω) from the velocity autocorrelation function. Constant-volume heat capacities are calculated from g(ω) and reveal useful information on the effect of anharmonicity on the temperature dependence of the heat capacity.

Original language	English
Pages (from-to)	143-153
Number of pages	11
Journal	Analytica Chimica Acta
Volume	235
Issue number	C
DOIs	https://doi.org/10.1016/S0003-2670(00)82069-3
State	Published - 1990

Funding

This work was supported in part by the Polymer Program of the National Science Foundation, present grant DMR-8818412, and by the Division of Materials Sciences, Office of Basic Energy Sciences, U.S. Department of Energy, under contract DE-AC05-840R21400 with Martin Marietta Energy Systems, Inc.

Funders	Funder number
Division of Materials Sciences
National Science Foundation	DMR-8818412
U.S. Department of Energy	DE-AC05-840R21400
Basic Energy Sciences

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abstract = "A realistic model for a poly(ethylene) crystal is used in a molecular dynamics simulation of the motion. The multiple signal classification technique is applied to compute the temperature dependence of the density of states g(ω) in both the collective-mode (normal) and local-mode descriptions. The results from this new simulation are compared with those from the more standard technique of computation of g(ω) from the velocity autocorrelation function. Constant-volume heat capacities are calculated from g(ω) and reveal useful information on the effect of anharmonicity on the temperature dependence of the heat capacity.",

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AB - A realistic model for a poly(ethylene) crystal is used in a molecular dynamics simulation of the motion. The multiple signal classification technique is applied to compute the temperature dependence of the density of states g(ω) in both the collective-mode (normal) and local-mode descriptions. The results from this new simulation are compared with those from the more standard technique of computation of g(ω) from the velocity autocorrelation function. Constant-volume heat capacities are calculated from g(ω) and reveal useful information on the effect of anharmonicity on the temperature dependence of the heat capacity.

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Molecular dynamics calculation of the density of states for poly(ethylene): collective versus local modes

Abstract

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