Molecular Dynamics Simulation of Cross-Linked Epoxy Polymers: the Effect of Force Field on the Estimation of Properties
Electronic Archive of Sumy State University
Переглянути архів Інформація| Поле | Співвідношення | |
| Title |
Molecular Dynamics Simulation of Cross-Linked Epoxy Polymers: the Effect of Force Field on the Estimation of Properties
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| Creator |
Arab, B.
Shokuhfar, A. |
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| Subject |
Cross linking
Epoxy polymers Force field Mechanical properties Molecular dynamics |
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| Description |
In this paper, the molecular dynamics method was used to calculate the physical and mechanical properties of the cross-linked epoxy polymer composed of diglycidyl ether of bisphenol-A (DGEBA) as resin and diethylenetriamine (DETA) as curing agent. Calculation of the properties was performed using the constant-strain (static) approach. A series of independent simulations were carried out based on four widely used force fields; COMPASS, PCFF, UFF and Dreiding. Proper comparisons between the results and also with experimental observations were made to find the most suitable force field for molecular dynamics simulation of polymer materials.
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| Publisher |
Сумський державний університет
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| Date |
2013-06-15T13:13:45Z
2013-06-15T13:13:45Z 2013 |
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| Type |
Article
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| Identifier |
B. Arab, A. Shokuhfar, J. Nano- Electron. Phys. 5 No 1, 01013 (2013)
http://essuir.sumdu.edu.ua/handle/123456789/30967 |
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| Language |
en
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