Structure and properties of polymethylene melt surfaces from molecular dynamics simulations

Jaeeon Chang; Jie Han; Liu Yang; Richard L. Jaffe; Do Y. Yoon

doi:10.1063/1.1379536

Structure and properties of polymethylene melt surfaces from molecular dynamics simulations

Jaeeon Chang, Jie Han, Liu Yang, Richard L. Jaffe, Do Y. Yoon

Department of Chemical Engineering

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

45 Scopus citations

Abstract

The surface properties of n-tridecane melts were studied by NVT molecular dynamics simulations using explicit and united atom models. It was found that unlike the bulk phase simulation, it was necessary for the free surface simulation to use a longer simulation time than at least 500 ps in order to obtain reliable value of surface tension.

Original language	English
Pages (from-to)	2831-2840
Number of pages	10
Journal	Journal of Chemical Physics
Volume	115
Issue number	6
DOIs	https://doi.org/10.1063/1.1379536
State	Published - 8 Aug 2001

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title = "Structure and properties of polymethylene melt surfaces from molecular dynamics simulations",

abstract = "The surface properties of n-tridecane melts were studied by NVT molecular dynamics simulations using explicit and united atom models. It was found that unlike the bulk phase simulation, it was necessary for the free surface simulation to use a longer simulation time than at least 500 ps in order to obtain reliable value of surface tension.",

author = "Jaeeon Chang and Jie Han and Liu Yang and Jaffe, {Richard L.} and Yoon, {Do Y.}",

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AU - Han, Jie

AU - Yang, Liu

AU - Jaffe, Richard L.

AU - Yoon, Do Y.

PY - 2001/8/8

Y1 - 2001/8/8

N2 - The surface properties of n-tridecane melts were studied by NVT molecular dynamics simulations using explicit and united atom models. It was found that unlike the bulk phase simulation, it was necessary for the free surface simulation to use a longer simulation time than at least 500 ps in order to obtain reliable value of surface tension.

AB - The surface properties of n-tridecane melts were studied by NVT molecular dynamics simulations using explicit and united atom models. It was found that unlike the bulk phase simulation, it was necessary for the free surface simulation to use a longer simulation time than at least 500 ps in order to obtain reliable value of surface tension.

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JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 6

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Structure and properties of polymethylene melt surfaces from molecular dynamics simulations

Abstract

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