Dynamics of a paraffin crystal

Guanghe L. Liang; Donald W. Noid; Bobby G. Sumpter; Bernhard Wunderlich

doi:10.1002/mats.1993.040020206

Dynamics of a paraffin crystal

Guanghe L. Liang, Donald W. Noid, Bobby G. Sumpter, Bernhard Wunderlich

Center for Nanophase Matls Sciences

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13 Scopus citations

Abstract

Recently it has become possible to make a series of simulations on a supercomputer of the molecular motion of a pentacontane (C₅₀H₁₀₂) crystal containing close to 10000 atoms. Such a crystal is big enough to serve as a model of a macroscopic crystal. It can also serve as a model for polyethylene. The large volume of detailed information on the structure and motion permits a new level of understanding. Information on crystal appearance, pseudo‐symmetric crystal structures, picosecond time‐scale formation of conformational defects and the beginning of the melting process is presented.

Original language	English
Pages (from-to)	245-255
Number of pages	11
Journal	Macromolecular Theory and Simulations
Volume	2
Issue number	2
DOIs	https://doi.org/10.1002/mats.1993.040020206
State	Published - Mar 1993

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title = "Dynamics of a paraffin crystal",

abstract = "Recently it has become possible to make a series of simulations on a supercomputer of the molecular motion of a pentacontane (C50H102) crystal containing close to 10000 atoms. Such a crystal is big enough to serve as a model of a macroscopic crystal. It can also serve as a model for polyethylene. The large volume of detailed information on the structure and motion permits a new level of understanding. Information on crystal appearance, pseudo‐symmetric crystal structures, picosecond time‐scale formation of conformational defects and the beginning of the melting process is presented.",

author = "Liang, {Guanghe L.} and Noid, {Donald W.} and Sumpter, {Bobby G.} and Bernhard Wunderlich",

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AU - Liang, Guanghe L.

AU - Noid, Donald W.

AU - Sumpter, Bobby G.

AU - Wunderlich, Bernhard

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Y1 - 1993/3

N2 - Recently it has become possible to make a series of simulations on a supercomputer of the molecular motion of a pentacontane (C50H102) crystal containing close to 10000 atoms. Such a crystal is big enough to serve as a model of a macroscopic crystal. It can also serve as a model for polyethylene. The large volume of detailed information on the structure and motion permits a new level of understanding. Information on crystal appearance, pseudo‐symmetric crystal structures, picosecond time‐scale formation of conformational defects and the beginning of the melting process is presented.

AB - Recently it has become possible to make a series of simulations on a supercomputer of the molecular motion of a pentacontane (C50H102) crystal containing close to 10000 atoms. Such a crystal is big enough to serve as a model of a macroscopic crystal. It can also serve as a model for polyethylene. The large volume of detailed information on the structure and motion permits a new level of understanding. Information on crystal appearance, pseudo‐symmetric crystal structures, picosecond time‐scale formation of conformational defects and the beginning of the melting process is presented.

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IS - 2

ER -

Dynamics of a paraffin crystal

Abstract

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