document: With ever increasing computer performance, simulations in much larger systems have become feasible. However, full-atomistic approaches to polymer crystallization need extremely large computer power even in the case of simple polymers, and appropriate modeling or coarse-graining of the system is imperative. From a series of work on the development of coarse-grained models for polymers, Mayer and Muller-Plathe have build up a model of poly(vinyl alcohol) (PVA) for studying early stage of crystallization. They investigated the emergence of crystalline order from the isotropic melt by rapid quenching [51,52]. They could reproduce many elementary processes of homogenous nucleation that showed good correspondence with experiments and other simulations, in temperature dependence of lamella thickness, structure of fold surface, etc. In their work, they neglected long-range force (van der Waals attraction) to accelerate computation. Their model has the energy contribution due to intrachain interactions only and the dominant driving force for crystallization is entropic, which seems to ignore dominant driving force for polymer crystallization in conventional sense. However, their work is reminiscent of the classical solid–liquid transition in systems of repulsive spherical atoms [53] and poses an intriguing problem as to the intrinsic driving force for polymer crystallization.
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