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

Research output: Contribution to conferencePaper

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 languageEnglish
Pages2693-2694
Number of pages2
Publication statusPublished - 2006 Dec 1
Event55th Society of Polymer Science Japan Symposium on Macromolecules - Toyama, Japan
Duration: 2006 Sep 202006 Sep 22

Other

Other55th Society of Polymer Science Japan Symposium on Macromolecules
CountryJapan
CityToyama
Period06/9/2006/9/22

Keywords

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

ASJC Scopus subject areas

  • Engineering(all)

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