[1]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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Journal of Zhengzhou University (Engineering Science)[ISSN
1671-6833/CN
41-1339/T] Volume:
29卷
Number of periods:
2008年02期
Page number:
1-4
Column:
Public date:
1900-01-01
- Title:
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Molecular dynamics simulation of microscopic force fields in polymer solutions
- Author(s):
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Min Zhiyu; ZHANG Chunjie; Cao Wei; etc
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- Keywords:
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- CLC:
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- DOI:
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10.3969/j.issn.1671-6833.2008.02.001
- Abstract:
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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.