Dynamic Monte Carlo simulation of ATRP in a batch reactor

Mamdouh A. Al-Harthi; Jabarullah K. Masihullah; Sarfraz H. Abbasi; João B.P. Soares

doi:10.1002/mats.200900001

Dynamic Monte Carlo simulation of ATRP in a batch reactor

Mamdouh A. Al-Harthi, Jabarullah K. Masihullah, Sarfraz H. Abbasi, João B.P. Soares

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

39 Scopus citations

Abstract

A dynamic MC model was developed to simulate the polymerization kinetics and the detailed microstructure of copolymers made with ATRP in a batch reactor. The model was used to predict monomer conversion, average molecular weight, polydispersity index, and copolymer composition as a function of polymerization time. The model can also predict the distribution of molecular weight, chemical composition, and comonomer sequence length at any polymerization time or comonomer conversion. The simulation was used to explore the effects of rate constants and reactant stoichiometry on the microstructure of chains. Two copolymerization systems were chosen to demonstrate the effect of reactivity ratios and comonomer feed compositions on the final chemical composition distribution.

Original language	English
Pages (from-to)	307-316
Number of pages	10
Journal	Macromolecular Theory and Simulations
Volume	18
Issue number	6
DOIs	https://doi.org/10.1002/mats.200900001
State	Published - 2009

Keywords

Atom-transfer radical polymerization (ATRP)
Chain length distribution
Copolymerization
Living polymerization
Monte Carlo simulation
Polymer reaction engineering

ASJC Scopus subject areas

Condensed Matter Physics
Organic Chemistry
Polymers and Plastics
Inorganic Chemistry
Materials Chemistry

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10.1002/mats.200900001

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title = "Dynamic Monte Carlo simulation of ATRP in a batch reactor",

abstract = "A dynamic MC model was developed to simulate the polymerization kinetics and the detailed microstructure of copolymers made with ATRP in a batch reactor. The model was used to predict monomer conversion, average molecular weight, polydispersity index, and copolymer composition as a function of polymerization time. The model can also predict the distribution of molecular weight, chemical composition, and comonomer sequence length at any polymerization time or comonomer conversion. The simulation was used to explore the effects of rate constants and reactant stoichiometry on the microstructure of chains. Two copolymerization systems were chosen to demonstrate the effect of reactivity ratios and comonomer feed compositions on the final chemical composition distribution.",

keywords = "Atom-transfer radical polymerization (ATRP), Chain length distribution, Copolymerization, Living polymerization, Monte Carlo simulation, Polymer reaction engineering",

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language = "English",

volume = "18",

pages = "307--316",

journal = "Macromolecular Theory and Simulations",

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T1 - Dynamic Monte Carlo simulation of ATRP in a batch reactor

AU - Al-Harthi, Mamdouh A.

AU - Masihullah, Jabarullah K.

AU - Abbasi, Sarfraz H.

AU - Soares, João B.P.

PY - 2009

Y1 - 2009

N2 - A dynamic MC model was developed to simulate the polymerization kinetics and the detailed microstructure of copolymers made with ATRP in a batch reactor. The model was used to predict monomer conversion, average molecular weight, polydispersity index, and copolymer composition as a function of polymerization time. The model can also predict the distribution of molecular weight, chemical composition, and comonomer sequence length at any polymerization time or comonomer conversion. The simulation was used to explore the effects of rate constants and reactant stoichiometry on the microstructure of chains. Two copolymerization systems were chosen to demonstrate the effect of reactivity ratios and comonomer feed compositions on the final chemical composition distribution.

AB - A dynamic MC model was developed to simulate the polymerization kinetics and the detailed microstructure of copolymers made with ATRP in a batch reactor. The model was used to predict monomer conversion, average molecular weight, polydispersity index, and copolymer composition as a function of polymerization time. The model can also predict the distribution of molecular weight, chemical composition, and comonomer sequence length at any polymerization time or comonomer conversion. The simulation was used to explore the effects of rate constants and reactant stoichiometry on the microstructure of chains. Two copolymerization systems were chosen to demonstrate the effect of reactivity ratios and comonomer feed compositions on the final chemical composition distribution.

KW - Atom-transfer radical polymerization (ATRP)

KW - Chain length distribution

KW - Copolymerization

KW - Living polymerization

KW - Monte Carlo simulation

KW - Polymer reaction engineering

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DO - 10.1002/mats.200900001

M3 - Article

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SN - 1022-1344

VL - 18

SP - 307

EP - 316

JO - Macromolecular Theory and Simulations

JF - Macromolecular Theory and Simulations

IS - 6

ER -

Dynamic Monte Carlo simulation of ATRP in a batch reactor

Abstract

Keywords

ASJC Scopus subject areas

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