ICCAS OpenIR
A Monte Carlo study of the elastic behavior of polymethylene chains
Zhang, LX; Huang, YX; Zhao, DL
2001-07-10
Source PublicationMACROMOLECULAR THEORY AND SIMULATIONS
ISSN1022-1344
Volume10Issue:5Pages:479-484
AbstractThe rubber elastic behaviors of long polymethylene (PM) chains are investigated using Monte Carlo simulations and considering the rotational-isomeric-state model. Through the Monte Carlo method we can generate many PM chains in the equilibrium states, and obtain the average Helmholtz free energy (A) and average energy [U]. Chain dimensions and thermodynamic statistical properties of long PM chains under various elongation ratios lambda are also calculated. We find that the elastic force f increases with elongation ratio lambda, and that energy contribution f(u) to the elastic force is negative and significant. The ratio f(u)/f ranges from -0.37 to -0.32 at T = 300 K and from -0.53 to -0.40 at T = 413 K, and decreases with increasing temperature, which agrees with the experimental data. Our calculations may provide some insights into the macroscopic phenomena of rubber elasticity.
Indexed BySCI
Language英语
WOS IDWOS:000169990800008
PublisherWILEY-V C H VERLAG GMBH
Citation statistics
Cited Times:11[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/77324
Collection中国科学院化学研究所
Corresponding AuthorZhang, LX
Affiliation1.Zhejiang Univ, Dept Phys, Hangzhou 310028, Peoples R China
2.Chinese Acad Sci, Inst Chem, Ctr Mol Sci, Polymer Phys Lab, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Zhang, LX,Huang, YX,Zhao, DL. A Monte Carlo study of the elastic behavior of polymethylene chains[J]. MACROMOLECULAR THEORY AND SIMULATIONS,2001,10(5):479-484.
APA Zhang, LX,Huang, YX,&Zhao, DL.(2001).A Monte Carlo study of the elastic behavior of polymethylene chains.MACROMOLECULAR THEORY AND SIMULATIONS,10(5),479-484.
MLA Zhang, LX,et al."A Monte Carlo study of the elastic behavior of polymethylene chains".MACROMOLECULAR THEORY AND SIMULATIONS 10.5(2001):479-484.
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