Enhancing Heterogenous Crystallization Resistance in a Bead-Spring Polymer Model by Modifying Bond Length

ME Mackura and DS Simmons, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 52, 134-140 (2014).

DOI: 10.1002/polb.23398

Linear bead-spring chain models have been widely employed to study the glass-formation of polymer melts due to their apparent resistance to homogenous crystallization. In this article, we present simulation data demonstrating that, in contrast to their bulk behavior, widely used bead-spring models are subject to rapid heterogenous nucleation and crystallization when exposed to rigid crystalline walls. We propose a modified bead-spring model, employing the finitely extensible nonlinear elastic bond, and show that it exhibits robust glass-formation in the presence of crystalline walls. This new model will enable study of supercooled polymers in the presence of rigid, atomistically structured walls, with application to study of nanoscale confinement effects on the glass transition. (c) 2013 Wiley Periodicals, Inc. J. Polym. Sci. Part B: Polym. Phys. 2013, 52, 134-140

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