Hierarchical modeling of amorphous polymers

@article{citeulike:2445281, abstract = {The development of computational methods for predicting thermal, mechanical, and rheological properties of polymers from chemical constitution calls for hierarchical strategies, capable of addressing the broad spectra of length and time scales governing the behavior of these materials. This paper reviews two recently developed strategies that appear particularly promising: (a) use of connectivity-altering Monte Carlo algorithms for rapid equilibration of atomistic models of long-chain polymer systems, calculation of their conformational, packing and volumetric properties, and assessment of their entanglement structure; (b) self-consistent field calculations of morphology development in complex systems containing block copolymers, coupled with rubber elasticity theory for the prediction of the stress-strain behavior of these systems. How connections can be established between the atomistic, mesoscopic (entanglement network) and macroscopic (continuum) descriptions is discussed.}, author = {Theodorou, Doros N. }, booktitle = {Proceedings of the Europhysics Conference on Computational Physics 2004}, citeulike-article-id = {2445281}, doi = {http://dx.doi.org/10.1016/j.cpc.2005.03.020}, journal = {Computer Physics Communications}, month = {July}, number = {1-3}, pages = {82--88}, posted-at = {2008-02-28 21:32:46}, priority = {4}, title = {Hierarchical modeling of amorphous polymers}, url = {http://dx.doi.org/10.1016/j.cpc.2005.03.020}, volume = {169}, year = {2005} }

TY - JOUR ID - citeulike:2445281 L3 - citeulike-article-id:2445281 TI - Hierarchical modeling of amorphous polymers T2 - Proceedings of the Europhysics Conference on Computational Physics 2004 JF - Computer Physics Communications VL - 169 IS - 1-3 SP - 82 EP - 88 N2 - The development of computational methods for predicting thermal, mechanical, and rheological properties of polymers from chemical constitution calls for hierarchical strategies, capable of addressing the broad spectra of length and time scales governing the behavior of these materials. This paper reviews two recently developed strategies that appear particularly promising: (a) use of connectivity-altering Monte Carlo algorithms for rapid equilibration of atomistic models of long-chain polymer systems, calculation of their conformational, packing and volumetric properties, and assessment of their entanglement structure; (b) self-consistent field calculations of morphology development in complex systems containing block copolymers, coupled with rubber elasticity theory for the prediction of the stress-strain behavior of these systems. How connections can be established between the atomistic, mesoscopic (entanglement network) and macroscopic (continuum) descriptions is discussed. AU - Theodorou, Doros PY - 2005/07/01/ UR - http://dx.doi.org/10.1016/j.cpc.2005.03.020 ER -