Abstract
The 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 and average energy . Chain dimensions and thermodynamic statistical properties of long PM chains under various elongatiion ratios λ are also calculated. We find that the elastic force f increases with elongation ratio λ, 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 insinghts into the macroscopic phenomena of rubber elasticity. Conformations of (a) an isolated chain and (b) a chain with a force acting on it.
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