%0 Journal Article %1 zhang2015 %A Zhang, Guojie %A Stuehn, Torsten %A Daoulas, Kostas Ch %A Kremer, Kurt %B The Journal of Chemical Physics %D 2015 %I American Institute of Physics %J The Journal of Chemical Physics %K zhang %N 22 %P 221102 %R 10.1063/1.4922538 %T Communication: One size fits all: Equilibrating chemically different polymer liquids through universal long-wavelength description %U https://doi.org/10.1063/1.4922538 %V 142 %X Mesoscale behavior of polymers is frequently described by universal laws. This physical property motivates us to propose a new modeling concept, grouping polymers into classes with a common long-wavelength representation. In the same class, samples of different materials can be generated from this representation, encoded in a single library system. We focus on homopolymer melts, grouped according to the invariant degree of polymerization. They are described with a bead-spring model, varying chain stiffness and density to mimic chemical diversity. In a renormalization group-like fashion, library samples provide a universal blob-based description, hierarchically backmapped to create configurations of other class-members. Thus, large systems with experimentally relevant invariant degree of polymerizations (so far accessible only on very coarse-grained level) can be microscopically described. Equilibration is verified comparing conformations and melt structure with smaller scale conventional simulations.

@article{zhang2015, abstract = {Mesoscale behavior of polymers is frequently described by universal laws. This physical property motivates us to propose a new modeling concept, grouping polymers into classes with a common long-wavelength representation. In the same class, samples of different materials can be generated from this representation, encoded in a single library system. We focus on homopolymer melts, grouped according to the invariant degree of polymerization. They are described with a bead-spring model, varying chain stiffness and density to mimic chemical diversity. In a renormalization group-like fashion, library samples provide a universal blob-based description, hierarchically backmapped to create configurations of other class-members. Thus, large systems with experimentally relevant invariant degree of polymerizations (so far accessible only on very coarse-grained level) can be microscopically described. Equilibration is verified comparing conformations and melt structure with smaller scale conventional simulations.}, added-at = {2018-05-15T02:06:15.000+0200}, author = {Zhang, Guojie and Stuehn, Torsten and Daoulas, Kostas Ch and Kremer, Kurt}, biburl = {https://www.bibsonomy.org/bibtex/231b29f6bfee2f2b830498d82a6696b22/momir.malis}, booktitle = {The Journal of Chemical Physics}, comment = {doi: 10.1063/1.4922538}, description = {Communication: One size fits all: Equilibrating chemically different polymer liquids through universal long-wavelength description: The Journal of Chemical Physics: Vol 142, No 22}, doi = {10.1063/1.4922538}, interhash = {4e20313c9137859f784920a3f2194f81}, intrahash = {31b29f6bfee2f2b830498d82a6696b22}, issn = {00219606}, journal = {The Journal of Chemical Physics}, keywords = {zhang}, month = jun, number = 22, pages = 221102, publisher = {American Institute of Physics}, timestamp = {2018-05-15T02:06:15.000+0200}, title = {Communication: One size fits all: Equilibrating chemically different polymer liquids through universal long-wavelength description}, url = {https://doi.org/10.1063/1.4922538}, volume = 142, year = 2015 }