A study of polymerization processes as investigated by integrated computational chemistry method

Akira Endou; Shigekazu Hayashi; Huifeng Zhong; Taro Kawarasaki; Malani Hema; Hideyuki Tsuboi; Michihisa Koyama; Hiromitsu Takaba; Momoji Kubo; Carlos A. Del Carpio; Akira Miyamoto

A study of polymerization processes as investigated by integrated computational chemistry method

Akira Endou, Shigekazu Hayashi, Huifeng Zhong, Taro Kawarasaki, Malani Hema, Hideyuki Tsuboi, Michihisa Koyama, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

IMR - Materials Design Division

Research output: Contribution to conference › Paper › peer-review

Abstract

An improvement of polymerization processes is still important practically although it has been rather empirical. A prediction method for properties of polymers has been also demanded. In this study, we integrated our original computational chemistry simulators, e.g., classical molecular dynamics simulator with chemical reaction extension, thermal conductivity simulator, viscosity simulator, accelerated quantum chemical molecular dynamics simulator, and electrical conductivity simulator, in order to theoretically study the polymerization processes.

Original language	English
Pages	2693-2694
Number of pages	2
Publication status	Published - 2006
Event	55th Society of Polymer Science Japan Symposium on Macromolecules - Toyama, Japan Duration: 2006 Sept 20 → 2006 Sept 22

Conference

Conference	55th Society of Polymer Science Japan Symposium on Macromolecules
Country/Territory	Japan
City	Toyama
Period	06/9/20 → 06/9/22

Keywords

Accelerated quantum chemical molecular dynamics method
Copolymerization
Electrical conductivity
Molecular dynamics with chemical reaction extension
Thermal conductivity
Viscosity

Cite this

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title = "A study of polymerization processes as investigated by integrated computational chemistry method",

abstract = "An improvement of polymerization processes is still important practically although it has been rather empirical. A prediction method for properties of polymers has been also demanded. In this study, we integrated our original computational chemistry simulators, e.g., classical molecular dynamics simulator with chemical reaction extension, thermal conductivity simulator, viscosity simulator, accelerated quantum chemical molecular dynamics simulator, and electrical conductivity simulator, in order to theoretically study the polymerization processes.",

keywords = "Accelerated quantum chemical molecular dynamics method, Copolymerization, Electrical conductivity, Molecular dynamics with chemical reaction extension, Thermal conductivity, Viscosity",

author = "Akira Endou and Shigekazu Hayashi and Huifeng Zhong and Taro Kawarasaki and Malani Hema and Hideyuki Tsuboi and Michihisa Koyama and Hiromitsu Takaba and Momoji Kubo and {Del Carpio}, {Carlos A.} and Akira Miyamoto",

year = "2006",

language = "English",

pages = "2693--2694",

note = "55th Society of Polymer Science Japan Symposium on Macromolecules ; Conference date: 20-09-2006 Through 22-09-2006",

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TY - CONF

T1 - A study of polymerization processes as investigated by integrated computational chemistry method

AU - Endou, Akira

AU - Hayashi, Shigekazu

AU - Zhong, Huifeng

AU - Kawarasaki, Taro

AU - Hema, Malani

AU - Tsuboi, Hideyuki

AU - Koyama, Michihisa

AU - Takaba, Hiromitsu

AU - Kubo, Momoji

AU - Del Carpio, Carlos A.

AU - Miyamoto, Akira

PY - 2006

Y1 - 2006

N2 - An improvement of polymerization processes is still important practically although it has been rather empirical. A prediction method for properties of polymers has been also demanded. In this study, we integrated our original computational chemistry simulators, e.g., classical molecular dynamics simulator with chemical reaction extension, thermal conductivity simulator, viscosity simulator, accelerated quantum chemical molecular dynamics simulator, and electrical conductivity simulator, in order to theoretically study the polymerization processes.

AB - An improvement of polymerization processes is still important practically although it has been rather empirical. A prediction method for properties of polymers has been also demanded. In this study, we integrated our original computational chemistry simulators, e.g., classical molecular dynamics simulator with chemical reaction extension, thermal conductivity simulator, viscosity simulator, accelerated quantum chemical molecular dynamics simulator, and electrical conductivity simulator, in order to theoretically study the polymerization processes.

KW - Accelerated quantum chemical molecular dynamics method

KW - Copolymerization

KW - Electrical conductivity

KW - Molecular dynamics with chemical reaction extension

KW - Thermal conductivity

KW - Viscosity

UR - http://www.scopus.com/inward/record.url?scp=33846168740&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=33846168740&partnerID=8YFLogxK

M3 - Paper

AN - SCOPUS:33846168740

SP - 2693

EP - 2694

T2 - 55th Society of Polymer Science Japan Symposium on Macromolecules

Y2 - 20 September 2006 through 22 September 2006

ER -

A study of polymerization processes as investigated by integrated computational chemistry method

Abstract

Conference

Keywords

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