Molecular Modelling of the Conformational Flexibility and Elastic Behaviour of Short Poly(ethylene terephthalate) Chains

作者：Cail J I; Stepto R F T^*

来源：Journal of Inorganic and Organometallic Polymers and Materials, 2012, 22(3): 646-652.

DOI：10.1007/s10904-011-9604-5

• Molecular modelling
• Network elasticity
• Stress-strain behaviour
• Poly(ethylene terephthalate)

The Monte-Carlo (MC) rotational-isomeric-state (RIS) method developed previously to model the stress-strain behaviour of poly(ethylene terephthalate) (PET) is now applied to short PET chains of between 42 and 84 skeletal bonds. The effects on the radial and probability density distribution functions of the long, flexible virtual bond used to represent the terephthaloyl unit are investigated. The distribution functions generated, based on finite samples of chains, are found to be discontinuous with subsidiary maxima in their tails. The discontinuities lead to uncertainties in the simulated network elasticity properties and, in order to reduce the uncertainty, it is necessary to truncate the distributions at the values of r where they first become discontinuous. The stress-strain properties calculated from the truncated distributions are shown to be consistent with those presented previously for longer PET chains, for which discontinuities in the sampled functions are not apparent.

• 出版日期2012-5