Multiscale equilibration of highly entangled isotropic model polymer melts
| العنوان: | Multiscale equilibration of highly entangled isotropic model polymer melts |
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| المؤلفون: | Carsten Svaneborg, Ralf Everaers |
| المصدر: | The Journal of Chemical Physics. 158:054903 |
| بيانات النشر: | AIP Publishing, 2023. |
| سنة النشر: | 2023 |
| مصطلحات موضوعية: | Soft Condensed Matter (cond-mat.soft), FOS: Physical sciences, General Physics and Astronomy, Condensed Matter - Soft Condensed Matter, Physical and Theoretical Chemistry |
| الوصف: | We present a computationally efficient multiscale method for preparing equilibrated, isotropic long chain model polymer melts. As an application we generate Kremer-Grest melts of $1000$ chains with $200$ entanglements and $25000$-$2000$ beads per chain, which cover the experimentally relevant bending rigidities up to and beyond the limit of the isotropic-nematic transition. In the first step, we employ Monte Carlo simulations of a lattice model to equilibrate the large-scale chain structure above the tube scale while ensuring a spatially homogeneous density distribution. We then use theoretical insight from a constrained mode tube model to introduce the bead degrees of freedom together with random walk conformational statistics all the way down to the Kuhn scale of the chains. This is followed by a sequence of simulations with carefully parameterized force-capped bead-spring models, which slowly introduce the local bead packing while reproducing the larger scale chain statistics of the target Kremer-Grest system at all levels of force-capping. Finally we can switch to the full Kremer-Grest model without perturbing the structure. The resulting chain statistics is in excellent agreement with literature results on all length scales accessible in brute-force simulations of shorter chains. Revised manuscript. Submitted to Journal of Chemical Physics |
| تدمد: | 1089-7690 0021-9606 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dd55419ee96491b33f0dd054fceb461d https://doi.org/10.1063/5.0123431 |
| حقوق: | OPEN |
| رقم الأكسشن: | edsair.doi.dedup.....dd55419ee96491b33f0dd054fceb461d |
| قاعدة البيانات: | OpenAIRE |
Find this article in full text from Scitation. | تدمد: | 10897690 00219606 |
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