具有不同弹簧密度的多链弹簧模拟
Multi-chain slip-spring simulations with various slip-spring densities
摘要：
虽然已经建立了多链滑动弹簧（MCSS）模型可以再现缠结聚合物动力学，模型参数的影响还没有完全阐明。在这项研究中，我们系统地研究了滑动弹簧密度的影响。对于扩散和线性粘弹性，模拟结果具有普遍性。也就是说，可以通过每个链的胎圈数、长度单位、时间单位和模量的转换因子来将具有各种滑动弹簧密度的模拟结果彼此叠加。的扩散和粘弹性与文献数据的标准珠弹簧模拟，包括分子量的依赖性，在很好的协议。在轻度剪切条件下，如果滑簧密度不显著高，则不同滑簧密度的MCSS模拟之间的通用性也保持不变。结果表明，MCSS模型的粗粒化水平可以任意选择，如在劳斯模型。
英文摘要：
Although it has been established that the multi-chain slip-spring (MCSS) model can reproduce entangled polymer dynamics, the effects of model parameters have not been fully elucidated yet. In this study, we systematically investigated the effects of slip-spring density. For the diffusion and the linear viscoelasticity, the simulation results exhibited universality. Namely, the results from the simulations with various slip-spring densities can be superposed with each other by the conversion factors for the bead number per chain, unit of length, unit of time, and modulus. The diffusion and the viscoelasticity were in good agreement with the literature data for the standard bead-spring simulations, including the molecular weight dependence. The universality among the MCSS simulations with various slip-spring density also held under mild shear if the slip-spring density was not significantly high. The results imply that the level of coarse-graining for the MCSS model can be arbitrarily chosen as in the Rouse model.
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