Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.12540/174
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dc.contributor.authorZhang, Jianingen_US
dc.contributor.authorMuthukumara, M.en_US
dc.date.accessioned2020-09-18T08:18:10Z-
dc.date.available2020-09-18T08:18:10Z-
dc.date.issued2007-
dc.identifier.citationZhang, J., & Muthukumar, M. (2007). Monte Carlo simulations of single crystals from polymer solutions. The Journal of chemical physics, 126(23), 234904.en_US
dc.identifier.urihttps://hdl.handle.net/20.500.12540/174-
dc.description.abstractA novel “anisotropic aggregation” model is proposed to simulate nucleation and growth of polymer single crystals as functions of temperature and polymer concentration in dilute solutions. Prefolded chains in a dilute solution are assumed to aggregate at a seed nucleus with an anisotropic interaction by a reversible adsorption/desorption mechanism, with temperature, concentration, and seed size being the control variables. The Monte Carlo results of this model resolve the long-standing dilemma regarding the kinetic and thermal roughenings, by producing a rough-flat-rough transition in the crystal morphology with increasing temperature. It is found that the crystal growth rate varies nonlinearly with temperature and concentration without any marked transitions among any regimes of polymer crystallization kinetics. The induction time increases with decreasing the seed nucleus size, increasing temperature, or decreasing concentration. The apparent critical nucleus size is found to increase exponentially with increasing temperature or decreasing concentration, leading to a critical nucleus diagram composed in the temperature-concentration plane with three regions of different nucleation barriers: no growth, nucleation and growth, and spontaneous growth. Melting temperatures as functions of the crystal size, heating rate, and concentration are also reported. The present model, falling in the same category of small molecular crystallization with anisotropic interactions, captures most of the phenomenology of polymer crystallization in dilute solutions.en_US
dc.format.extent54 pagesen_US
dc.format.mimetypeapplication/pdfen_US
dc.language.isoengen_US
dc.publisherAIP Publishingen_US
dc.relation.ispartofThe Journal of Chemical Physicsen_US
dc.rights.urihttps://creativecommons.org/licenses/by-nc/4.0/-
dc.titleMonte Carlo simulations of single crystals from polymer solutionsen_US
dc.typeArticleen_US
dc.rights.licenseAttribution-NonCommercial 4.0 International (CC BY-NC 4.0)en_US
dc.identifier.doi10.1063/1.2740256-
dc.subject.keywordsAnisotropic Aggregationen_US
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