Transferability of Polymer Chain Properties between Coarse-Grained and Atomistic Models of Natural Rubber Molecule Validated by Molecular Dynamics Simulations

被引：2
|
作者：
Kitjanon, Jiramate [1 ,2 ,3 ]
Khuntawee, Wasinee [1 ,2 ,3 ]
Sutthibutpong, Thana [2 ,3 ,4 ]
Boonnoy, Phansiri [1 ,2 ,3 ]
Phongphanphanee, Saree [2 ,3 ,5 ]
Wong-ekkabut, Jirasak [1 ,2 ,3 ]
机构：
[1] Kasetsart Univ, Fac Sci, Dept Phys, Bangkok 10900, Thailand
[2] Kasetsart Univ, Fac Sci, CBLAST, Bangkok 10900, Thailand
[3] Commiss Higher Educ, Thailand Ctr Excellence Phys ThEP Ctr, Bangkok 10400, Thailand
[4] KMUTT, Fac Sci, Dept Phys, Bangkok 10140, Thailand
[5] Kasetsart Univ, Fac Sci, Dept Mat Sci, Bangkok 10900, Thailand
来源：
SIAM PHYSICS CONGRESS 2017 (SPC2017) | 2017年 / 901卷
关键词：
ENERGY CALCULATIONS; FORCE-FIELD;
D O I：
10.1088/1742-6596/901/1/012096
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
In this study, we have successfully parameterized the coarse-grained (CG) model of cis-1,4-polyisoprene (main component of natural rubber) based on the MARTINI force field. An isoprene monomer is mapped into one bead of CG model. The structure, bulk and thermodynamics properties of cis-1,4-polyisoprene with new CG model are well comparable to the atomistic simulation model and experiment. Our CG model of cis-1,4-polyisoprene will be helpful to study in the advanced rubber nanocomposite materials.
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页数：5
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