Ester interchange reactions in polyester: A Monte Carlo simulation approach

Ho Jo Won Ho Jo; Hwan Kwon Ick Hwan Kwon; June Huh; Yup Kim Chung Yup Kim

doi:10.1016/0014-3057(92)90284-9

Ester interchange reactions in polyester: A Monte Carlo simulation approach

Ho Jo Won Ho Jo, Hwan Kwon Ick Hwan Kwon, June Huh, Yup Kim Chung Yup Kim

Research output: Contribution to journal › Article

7 Citations (Scopus)

Abstract

The effect of ester interchange reactions on the molecular weight distribution (MWD) has been analysed by the Monte Carlo simulation method. An interchange reaction is accepted or rejected according to the Metropolis rule, and the probability of a reaction is calculated from the MWD of the system. The initial biases from thermodynamic equilibrium, such as a monodisperse MWD and a fully extended chain configuration, are rapidly relaxed as the reaction progresses. The simulated MWD is in good agreement with the most probable MWD proposed by Flory. It is also observed that the end-to-end distance of molecules after ester interchange reactions follows Gaussian statistics.

Original language	English
Pages (from-to)	1411-1416
Number of pages	6
Journal	European Polymer Journal
Volume	28
Issue number	11
DOIs	https://doi.org/10.1016/0014-3057(92)90284-9
Publication status	Published - 1992 Nov
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy(all)
Organic Chemistry
Polymers and Plastics
Materials Chemistry

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title = "Ester interchange reactions in polyester: A Monte Carlo simulation approach",

abstract = "The effect of ester interchange reactions on the molecular weight distribution (MWD) has been analysed by the Monte Carlo simulation method. An interchange reaction is accepted or rejected according to the Metropolis rule, and the probability of a reaction is calculated from the MWD of the system. The initial biases from thermodynamic equilibrium, such as a monodisperse MWD and a fully extended chain configuration, are rapidly relaxed as the reaction progresses. The simulated MWD is in good agreement with the most probable MWD proposed by Flory. It is also observed that the end-to-end distance of molecules after ester interchange reactions follows Gaussian statistics.",

author = "{Won Ho Jo}, {Ho Jo} and {Ick Hwan Kwon}, {Hwan Kwon} and June Huh and {Chung Yup Kim}, {Yup Kim}",

year = "1992",

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language = "English",

volume = "28",

pages = "1411--1416",

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T1 - Ester interchange reactions in polyester

T2 - A Monte Carlo simulation approach

AU - Won Ho Jo, Ho Jo

AU - Ick Hwan Kwon, Hwan Kwon

AU - Huh, June

AU - Chung Yup Kim, Yup Kim

PY - 1992/11

Y1 - 1992/11

N2 - The effect of ester interchange reactions on the molecular weight distribution (MWD) has been analysed by the Monte Carlo simulation method. An interchange reaction is accepted or rejected according to the Metropolis rule, and the probability of a reaction is calculated from the MWD of the system. The initial biases from thermodynamic equilibrium, such as a monodisperse MWD and a fully extended chain configuration, are rapidly relaxed as the reaction progresses. The simulated MWD is in good agreement with the most probable MWD proposed by Flory. It is also observed that the end-to-end distance of molecules after ester interchange reactions follows Gaussian statistics.

AB - The effect of ester interchange reactions on the molecular weight distribution (MWD) has been analysed by the Monte Carlo simulation method. An interchange reaction is accepted or rejected according to the Metropolis rule, and the probability of a reaction is calculated from the MWD of the system. The initial biases from thermodynamic equilibrium, such as a monodisperse MWD and a fully extended chain configuration, are rapidly relaxed as the reaction progresses. The simulated MWD is in good agreement with the most probable MWD proposed by Flory. It is also observed that the end-to-end distance of molecules after ester interchange reactions follows Gaussian statistics.

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JO - European Polymer Journal

JF - European Polymer Journal

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