Molecular Modeling of the Chain Structures of Polybenzoxazines

高等学校化学研究 ›› 2002, Vol. 18 ›› Issue (3): 367-369.

Molecular Modeling of the Chain Structures of Polybenzoxazines

LIU Xin, GU Yi

State Key Laboratory of Polymer Materials Engineering, Department of Polymer Materials Science and Engineering, Sichuan University, Chengdu 610065, P. R. China

收稿日期:2001-04-09 出版日期:2002-08-24 发布日期:2011-08-04
基金资助:
Supported by the National Natural Science Foundation of China(No.59573008).

Molecular Modeling of the Chain Structures of Polybenzoxazines

LIU Xin, GU Yi

State Key Laboratory of Polymer Materials Engineering, Department of Polymer Materials Science and Engineering, Sichuan University, Chengdu 610065, P. R. China

Received:2001-04-09 Online:2002-08-24 Published:2011-08-04
Supported by:
Supported by the National Natural Science Foundation of China(No.59573008).

摘要/Abstract

摘要： The structures and properties of benzoxazines were investigated by virtue of molecular modeling at a molecular level. By means of Cerius software(version 4.0) supplied by Molecular Simulations Inc., the molecular mechanics and the molecular dynamics were performed under a PCFF force field. Five kinds of the polymeric chains of benzoxazines were created by using polymer builder and energy minimization. The relaxation process was conducted with both energy minimization and molecular dynamics.

关键词: Polybenzoxazines, Chain structure, Molecular mechanics, Molecular dynamics, Quantum dynamics

Abstract: The structures and properties of benzoxazines were investigated by virtue of molecular modeling at a molecular level. By means of Cerius software(version 4.0) supplied by Molecular Simulations Inc., the molecular mechanics and the molecular dynamics were performed under a PCFF force field. Five kinds of the polymeric chains of benzoxazines were created by using polymer builder and energy minimization. The relaxation process was conducted with both energy minimization and molecular dynamics.

Key words: Polybenzoxazines, Chain structure, Molecular mechanics, Molecular dynamics, Quantum dynamics

LIU Xin, GU Yi. Molecular Modeling of the Chain Structures of Polybenzoxazines[J]. 高等学校化学研究, 2002, 18(3): 367-369.

LIU Xin, GU Yi. Molecular Modeling of the Chain Structures of Polybenzoxazines[J]. Chemical Research in Chinese Universities, 2002, 18(3): 367-369.

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Molecular Modeling of the Chain Structures of Polybenzoxazines

Molecular Modeling of the Chain Structures of Polybenzoxazines

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