[1]闵志宇,张春杰,曹伟,等.聚合物溶液微观力场的分子动力学模拟[J].郑州大学学报(工学版),2008,29(02):1-4.[doi:10.3969/j.issn.1671-6833.2008.02.001]
　Min Zhiyu,ZHANG Chunjie,Cao Wei,et al.Molecular dynamics simulation of microscopic force fields in polymer solutions[J].Journal of Zhengzhou University (Engineering Science),2008,29(02):1-4.[doi:10.3969/j.issn.1671-6833.2008.02.001]

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聚合物溶液微观力场的分子动力学模拟()

分享到：

《郑州大学学报(工学版)》[ISSN:1671-6833/CN:41-1339/T]

卷:

29卷

期数:

2008年02期

页码:

1-4

栏目:

出版日期:

1900-01-01

文章信息/Info

Title:

Molecular dynamics simulation of microscopic force fields in polymer solutions

作者:

闵志宇; 张春杰; 曹伟; 等.

郑州大学橡塑模具国家工程研究中心,河南,郑州,450002, 郑州大学橡塑模具国家工程研究中心,河南,郑州,450002, 郑州大学橡塑模具国家工程研究中心,河南,郑州,450002, 郑州大学橡塑模具国家工程研究中心,河南,郑州,450002

Author(s):

Min Zhiyu; ZHANG Chunjie; Cao Wei; etc

关键词:

Brown动力学;  FENE珠-簧链分子模型;  半隐式预估校正法;  牛顿迭代法

Keywords:

Brown dynamics;  FENE bead-reed chain molecular model;  semi-implicit estimation correction;  Newtonian iterative method

DOI:

10.3969/j.issn.1671-6833.2008.02.001

文献标志码:

A

摘要:

提出利用FENE珠-簧链分子模型描述聚合物微观结构,介绍了分子Brown动力学模拟方法,模拟了聚合物稀溶液分子链在剪切流场下不同时刻位形的变化,并计算出不同时刻聚合物流动过程中应力的大小,考虑不同剪切速率和不同区域分子链所受应力的变化,用半隐式预估校正法对流动过程中分子链位形控制方程进行计算,利用牛顿迭代法对非线性方程组进行求解.

Abstract:

This paper proposes to use the FENE bead-reed chain molecular model to describe the microstructure of the polymer, introduces the molecular Brown kinetic simulation method, simulates the changes of the molecular chain of the polymer dilute solution at different times under the shear flow field, calculates the magnitude of the stress during the polymer flow process at different times, considers the changes of different shear rates and the stress of the molecular chain in different regions, calculates the molecular chain shape control equation in the flow process by semi-implicit prediction correction method, and solves the nonlinear equation system by Newtonian iterative method.

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