Abstract
Molecular behaviors of single isolated chains of various lengths are simulated using four energy potentials: the twisting, bending, stretching, and Van der Waals potentials. The origin and analytical form of these potentials is discussed and easy-to-evaluate quantitative expressions are given. A physically based algorithm for energy minimization is developed and used to determine the static configurations of single chains in their lowest energy states. Not surprisingly, the majority of the energy minima found are local minima implying metastability, which is, of course, a central phenomena in noncrystalline material behavior. A progressive distortion approach is then used to suppress conformational variations that depend on initial conditions from developing, thus making possible study of the force displacement characteristics of single chains of various lengths. The single chain force-displacement curve found in this way has a form comparable with the gentle yield point observed in many bulk polymers but with an initial apparent elastic stiffness higher than that of bulk material. Some aspects of the fracture phenomena of single chains are also discussed.
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Quesnel, D.J., Mazlout, L. Molecular statics of polymer configurations. Journal of Materials Research 3, 1414–1421 (1988). https://doi.org/10.1557/JMR.1988.1414
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DOI: https://doi.org/10.1557/JMR.1988.1414