Dissipative particle dynamics simulation plus slip-springs for entangled polymers with various slip-spring densities
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arXiv
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| Autori principali: | , , , , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| _version_ | 1866913391011954688 |
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| author | Masubuchi, Yuichi Guo, Hong-Xia Wang, Fan Khomami, Bamim Boudaghi-Khajehnobar, Mahdi Doi, Yuya Ishida, Takato Uneyama, Takashi |
| author_facet | Masubuchi, Yuichi Guo, Hong-Xia Wang, Fan Khomami, Bamim Boudaghi-Khajehnobar, Mahdi Doi, Yuya Ishida, Takato Uneyama, Takashi |
| contents | Slip-spring models are valuable tools for simulating entangled polymers, bridging the gap between bead-spring models with excluded volume and network models with presumed reptation motion. This study focuses on the DPD-SS (Dissipative Particle Dynamics - Slip-Spring) model, which introduces slip-springs into the standard DPD polymer model with soft-core interactions. By systematically adjusting the fugacity of slip-springs, the density of slip-springs within the system is varied. Simulation results demonstrate the compatibility of models with different slip-spring densities in terms of diffusion and linear relaxation modulus when the average number of slip-springs per chain is the same. The conversion between DPD-SS models concerning length and time is achieved through Rouse scaling, which utilizes the average number of DPD beads between consecutive anchoring points of slip-springs. Additionally, the modulus conversion is accomplished through the plateau modulus that takes account of fluctuations around entanglement. Notably, diffusion and relaxation modulus from the DPD-SS model align with those reported for standard Kremer-Grest and DPD models featuring strong repulsive interactions. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2401_17565 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Dissipative particle dynamics simulation plus slip-springs for entangled polymers with various slip-spring densities Masubuchi, Yuichi Guo, Hong-Xia Wang, Fan Khomami, Bamim Boudaghi-Khajehnobar, Mahdi Doi, Yuya Ishida, Takato Uneyama, Takashi Soft Condensed Matter Slip-spring models are valuable tools for simulating entangled polymers, bridging the gap between bead-spring models with excluded volume and network models with presumed reptation motion. This study focuses on the DPD-SS (Dissipative Particle Dynamics - Slip-Spring) model, which introduces slip-springs into the standard DPD polymer model with soft-core interactions. By systematically adjusting the fugacity of slip-springs, the density of slip-springs within the system is varied. Simulation results demonstrate the compatibility of models with different slip-spring densities in terms of diffusion and linear relaxation modulus when the average number of slip-springs per chain is the same. The conversion between DPD-SS models concerning length and time is achieved through Rouse scaling, which utilizes the average number of DPD beads between consecutive anchoring points of slip-springs. Additionally, the modulus conversion is accomplished through the plateau modulus that takes account of fluctuations around entanglement. Notably, diffusion and relaxation modulus from the DPD-SS model align with those reported for standard Kremer-Grest and DPD models featuring strong repulsive interactions. |
| title | Dissipative particle dynamics simulation plus slip-springs for entangled polymers with various slip-spring densities |
| topic | Soft Condensed Matter |
| url | https://arxiv.org/abs/2401.17565 |