Kempfer Kevin, Devémy Julien, Dequidt Alain, Couty Marc, Malfreyt Patrice
Université Clermont Auvergne, CNRS, SIGMA Clermont, Institut de Chimie de Clermont-Ferrand, F-63000 Clermont-Ferrand, France.
Soft Matter. 2020 Feb 12;16(6):1538-1547. doi: 10.1039/c9sm01959f.
We report mesoscopic simulations of the interaction between a silica nanoparticle and cis-1,4-polybutadiene chains with realistic coarse-(CG) grained models. The CG models are obtained with a bottom-up Bayesian method based on trajectory matching of atomistic configurations of the system. We then investigate the structural properties of the interfacial region as a function of the grafting density and polymer chain length. We take advantage of the realistic CG models to explore the dynamics of the nanoparticle over a period of 10 microseconds. We show that the dynamics of the nanoparticle is affected by the grafting density and the polymer chain length of the grafted chains.
我们用逼真的粗粒化（CG）模型报告了二氧化硅纳米颗粒与顺式1,4-聚丁二烯链之间相互作用的介观模拟。这些CG模型是通过基于系统原子构型轨迹匹配的自下而上贝叶斯方法获得的。然后，我们研究了界面区域的结构性质随接枝密度和聚合物链长度的变化。我们利用逼真的CG模型来探索纳米颗粒在10微秒时间内的动力学。我们表明，纳米颗粒的动力学受到接枝链的接枝密度和聚合物链长度的影响。
