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A Molecular Model of the Elastic Behavior of Polymethylene Chains
Author(s) -
Zhang Linxi,
Xia Agen,
Jiang Zhouting,
Zhao Delu
Publication year - 2001
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/1521-3919(20010701)10:6<651::aid-mats651>3.0.co;2-k
Subject(s) - elongation , rubber elasticity , elasticity (physics) , chain (unit) , single chain , statistical physics , natural rubber , thermodynamics , molecular dynamics , materials science , physics , chemistry , computational chemistry , quantum mechanics , composite material , biology , antibody , immunology , ultimate tensile strength
In this paper, the elastic behavior of a polymethylene (PM) chain is investigated by using a realistic rotational‐isomeric‐state (RIS) model. In our calculation, the non‐local interactions between pairs of segments in a polymethylene chain are also considered, and the Lennard‐Jones (L‐J) potential function is adopted. Chain dimensions and thermodynamics statistical properties of PM chains with various elongation ratios λ are calculated. We find, that the elastic force increases slowly with elongation ratio for small λ , and abruptly for large λ . In the meantime, the energy contribution to elastic force is negative and significant, especially for large λ . Our calculations may provide some insight into the macroscopic phenomena of rubber elasticity.