Dynamic Monte Carlo Simulation of Olefin Block Copolymers (OBCs) Produced via Chain-Shuttling Polymerization: Effect of Kinetic Rate Constants on Chain Microstructure

Tiprawee Tongtummachat; Siripon Anantawaraskul; João B.P. Soares

doi:10.1002/mren.201800021

Dynamic Monte Carlo Simulation of Olefin Block Copolymers (OBCs) Produced via Chain-Shuttling Polymerization: Effect of Kinetic Rate Constants on Chain Microstructure

Tiprawee Tongtummachat
, Siripon Anantawaraskul
, João B.P. Soares

Kasetsart University
University of Alberta

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

13 Citations (Scopus)

Abstract

Olefin block copolymers (OBCs) are thermoplastic elastomers with unique statistical multiblock structures produced by chain-shuttling polymerization. In this study, a dynamic Monte Carlo model is used to simulate the effect of changing chain-shuttling (k_CS), catalyst deactivation (k_d), and chain transfer (k_tr) rate constants on the microstructure of OBCs made in a semi-batch reactor. The simulations show how each rate constant governs different aspects of the OBC chains and provide guidelines on how to fine-tune OBC microstructure to achieve precisely designed multiblock structures.

Original language	English
Article number	1800021
Journal	Macromolecular Reaction Engineering
Volume	12
Issue number	4
DOIs	https://doi.org/10.1002/mren.201800021
Publication status	Published - Aug 2018
Externally published	Yes

Keywords

chain shuttling polymerization
dynamic Monte Carlo simulation
modeling
olefin block copolymers (OBCs)
polyethylene

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10.1002/mren.201800021

Cite this

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title = "Dynamic Monte Carlo Simulation of Olefin Block Copolymers (OBCs) Produced via Chain-Shuttling Polymerization: Effect of Kinetic Rate Constants on Chain Microstructure",

abstract = "Olefin block copolymers (OBCs) are thermoplastic elastomers with unique statistical multiblock structures produced by chain-shuttling polymerization. In this study, a dynamic Monte Carlo model is used to simulate the effect of changing chain-shuttling (kCS), catalyst deactivation (kd), and chain transfer (ktr) rate constants on the microstructure of OBCs made in a semi-batch reactor. The simulations show how each rate constant governs different aspects of the OBC chains and provide guidelines on how to fine-tune OBC microstructure to achieve precisely designed multiblock structures.",

keywords = "chain shuttling polymerization, dynamic Monte Carlo simulation, modeling, olefin block copolymers (OBCs), polyethylene",

author = "Tiprawee Tongtummachat and Siripon Anantawaraskul and Soares, \{Jo{\~a}o B.P.\}",

note = "Publisher Copyright: {\textcopyright} 2018 WILEY-VCH Verlag GmbH \& Co. KGaA, Weinheim",

year = "2018",

month = aug,

doi = "10.1002/mren.201800021",

language = "English",

volume = "12",

journal = "Macromolecular Reaction Engineering",

issn = "1862-832X",

publisher = "Wiley-VCH Verlag",

number = "4",

}

Dynamic Monte Carlo Simulation of Olefin Block Copolymers (OBCs) Produced via Chain-Shuttling Polymerization: Effect of Kinetic Rate Constants on Chain Microstructure. / Tongtummachat, Tiprawee; Anantawaraskul, Siripon; Soares, João B.P.
In: Macromolecular Reaction Engineering, Vol. 12, No. 4, 1800021, 08.2018.

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

TY - JOUR

T1 - Dynamic Monte Carlo Simulation of Olefin Block Copolymers (OBCs) Produced via Chain-Shuttling Polymerization

T2 - Effect of Kinetic Rate Constants on Chain Microstructure

AU - Tongtummachat, Tiprawee

AU - Anantawaraskul, Siripon

AU - Soares, João B.P.

PY - 2018/8

Y1 - 2018/8

N2 - Olefin block copolymers (OBCs) are thermoplastic elastomers with unique statistical multiblock structures produced by chain-shuttling polymerization. In this study, a dynamic Monte Carlo model is used to simulate the effect of changing chain-shuttling (kCS), catalyst deactivation (kd), and chain transfer (ktr) rate constants on the microstructure of OBCs made in a semi-batch reactor. The simulations show how each rate constant governs different aspects of the OBC chains and provide guidelines on how to fine-tune OBC microstructure to achieve precisely designed multiblock structures.

AB - Olefin block copolymers (OBCs) are thermoplastic elastomers with unique statistical multiblock structures produced by chain-shuttling polymerization. In this study, a dynamic Monte Carlo model is used to simulate the effect of changing chain-shuttling (kCS), catalyst deactivation (kd), and chain transfer (ktr) rate constants on the microstructure of OBCs made in a semi-batch reactor. The simulations show how each rate constant governs different aspects of the OBC chains and provide guidelines on how to fine-tune OBC microstructure to achieve precisely designed multiblock structures.

KW - chain shuttling polymerization

KW - dynamic Monte Carlo simulation

KW - modeling

KW - olefin block copolymers (OBCs)

KW - polyethylene

UR - https://www.scopus.com/pages/publications/85047811246

U2 - 10.1002/mren.201800021

DO - 10.1002/mren.201800021

M3 - Article

AN - SCOPUS:85047811246

SN - 1862-832X

VL - 12

JO - Macromolecular Reaction Engineering

JF - Macromolecular Reaction Engineering

IS - 4

M1 - 1800021

ER -

Dynamic Monte Carlo Simulation of Olefin Block Copolymers (OBCs) Produced via Chain-Shuttling Polymerization: Effect of Kinetic Rate Constants on Chain Microstructure

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Keywords

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