Simulation of polyethylene oxide: Improved structure using better models for hydrogen and flexible walls

J. W. Halley; Yuhua Duan; B. Nielsen; Paul C. Redfern; Larry A. Curtiss

doi:10.1063/1.1386922

Simulation of polyethylene oxide: Improved structure using better models for hydrogen and flexible walls

J. W. Halley, Yuhua Duan, B. Nielsen, Paul C. Redfern, Larry A. Curtiss

Physics and Astronomy (Twin Cities)

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

18 Scopus citations

Abstract

A new procedure for taking into account of the presence of hydrogen in molecular dynamics simulations of hydrocarbons, without sacrificing the advantages of the united atom model for methyl groups in speeding up the trajectory calculations, is presented. For demonstration purposes, the application of this procedure to a previously reported model for amorphous polyethylene (PE) is discussed.

Original language	English (US)
Pages (from-to)	3957-3966
Number of pages	10
Journal	Journal of Chemical Physics
Volume	115
Issue number	8
DOIs	https://doi.org/10.1063/1.1386922
State	Published - Aug 22 2001

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10.1063/1.1386922

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title = "Simulation of polyethylene oxide: Improved structure using better models for hydrogen and flexible walls",

abstract = "A new procedure for taking into account of the presence of hydrogen in molecular dynamics simulations of hydrocarbons, without sacrificing the advantages of the united atom model for methyl groups in speeding up the trajectory calculations, is presented. For demonstration purposes, the application of this procedure to a previously reported model for amorphous polyethylene (PE) is discussed.",

author = "Halley, \{J. W.\} and Yuhua Duan and B. Nielsen and Redfern, \{Paul C.\} and Curtiss, \{Larry A.\}",

year = "2001",

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language = "English (US)",

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journal = "Journal of Chemical Physics",

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T1 - Simulation of polyethylene oxide

T2 - Improved structure using better models for hydrogen and flexible walls

AU - Halley, J. W.

AU - Duan, Yuhua

AU - Nielsen, B.

AU - Redfern, Paul C.

AU - Curtiss, Larry A.

PY - 2001/8/22

Y1 - 2001/8/22

N2 - A new procedure for taking into account of the presence of hydrogen in molecular dynamics simulations of hydrocarbons, without sacrificing the advantages of the united atom model for methyl groups in speeding up the trajectory calculations, is presented. For demonstration purposes, the application of this procedure to a previously reported model for amorphous polyethylene (PE) is discussed.

AB - A new procedure for taking into account of the presence of hydrogen in molecular dynamics simulations of hydrocarbons, without sacrificing the advantages of the united atom model for methyl groups in speeding up the trajectory calculations, is presented. For demonstration purposes, the application of this procedure to a previously reported model for amorphous polyethylene (PE) is discussed.

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U2 - 10.1063/1.1386922

DO - 10.1063/1.1386922

M3 - Article

AN - SCOPUS:0035934138

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VL - 115

SP - 3957

EP - 3966

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 8

ER -

Simulation of polyethylene oxide: Improved structure using better models for hydrogen and flexible walls

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