Abstract
Owing to the long relaxation times characteristic of entangled polymers, the dynamics of such materials is difficult to trace with fully atomistic or coarse-grained molecular dynamics simulations, in which the uncrossability of polymers is achieved via the excluded volume interactions. For the entangled polymers, instead of rigorous methods constructed from the chemistry, semiempirical models that use hypothetical setups to simulate the dynamics of entangled polymers have been developed. PASTA and NAPLES are simulators based on such hypothetical modeling. These simulators calculate the dynamics of entangled polymers for a given molecular weight, molecular weight distribution, and long-chain branching under various flow and deformation fields. Given the universality of entangled polymer dynamics, the effects of the chemistry are embedded in only two basic parameters, the unit time and the unit modulus. According to the stress-optical law that converts the obtained polymer motion into rheology, PASTA and NAPLES are used to simulate rheology. After briefly reviewing modeling of entangled polymer dynamics, this chapter presents a theoretical model of, and instructions on how to use, each simulator.
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Masubuchi, Y. (2016). PASTA and NAPLES: Rheology Simulator. In: Chemical Innovation, J. (eds) Computer Simulation of Polymeric Materials. Springer, Singapore. https://doi.org/10.1007/978-981-10-0815-3_6
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DOI: https://doi.org/10.1007/978-981-10-0815-3_6
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