Estimation of Macromolecular Configurational Properties from Atomistic Simulations of Oligomers under Nonequilibrium Conditions Export

@article{citeulike:4416188, abstract = {Multi-scale modeling requires the selection and preservation of information crucial to understanding the behavior of a system at appropriate length and time scales. For a full description of processed polymers, such a model must successfully link rheological properties with atomic-level structure. We propose a method for the calculation of an important rheological state descriptor, the polymeric configuration tensor langQQrang, from atomistic simulations of oligomers. The method requires no adjustable parameters and can describe anisotropic polymer conformations at conditions of significant deformation. We establish the validity of the atomistic-to-macromolecular scaling by comparing the consistency of predictions of langQQrang among different polyethylene oligomer systems. We use this method with the previously reported semi-grand canonical Monte Carlo method to deduce macromolecular and atomic-level structural information interchangeably for systems with flow-induced orientation.}, address = {Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA, 02139, USA}, author = {Frederick and Rutledge, Gregory C.}, citeulike-article-id = {4416188}, citeulike-linkout-0 = {http://dx.doi.org/10.1002/mats.200700042}, citeulike-linkout-1 = {http://www3.interscience.wiley.com/cgi-bin/abstract/117874112/ABSTRACT}, doi = {10.1002/mats.200700042}, journal = {Macromolecular Theory and Simulations}, keywords = {pe-phases}, number = {1}, pages = {23--31}, posted-at = {2009-04-28 16:57:11}, priority = {2}, title = {Estimation of Macromolecular Configurational Properties from Atomistic Simulations of Oligomers under Nonequilibrium Conditions}, url = {http://dx.doi.org/10.1002/mats.200700042}, volume = {17}, year = {2008} }

TY - JOUR ID - citeulike:4416188 L3 - citeulike-article-id:4416188 N2 - Multi-scale modeling requires the selection and preservation of information crucial to understanding the behavior of a system at appropriate length and time scales. For a full description of processed polymers, such a model must successfully link rheological properties with atomic-level structure. We propose a method for the calculation of an important rheological state descriptor, the polymeric configuration tensor langQQrang, from atomistic simulations of oligomers. The method requires no adjustable parameters and can describe anisotropic polymer conformations at conditions of significant deformation. We establish the validity of the atomistic-to-macromolecular scaling by comparing the consistency of predictions of langQQrang among different polyethylene oligomer systems. We use this method with the previously reported semi-grand canonical Monte Carlo method to deduce macromolecular and atomic-level structural information interchangeably for systems with flow-induced orientation. IS - 1 JF - Macromolecular Theory and Simulations AD - Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA, 02139, USA EP - 31 TI - Estimation of Macromolecular Configurational Properties from Atomistic Simulations of Oligomers under Nonequilibrium Conditions VL - 17 SP - 23 KW - pe-phases AU - Frederick AU - Rutledge, Gregory PY - 2008/// UR - http://dx.doi.org/10.1002/mats.200700042 ER -