Hałagan Krzysztof, Banaszak Michał, Jung Jarosław, Polanowski Piotr, Sikorski Andrzej
Department of Molecular Physics, Lodz University of Technology, Zeromskiego 116, 90924 Lodz, Poland.
Faculty of Physics, Adam Mickiewicz University, Uniwersytetu Poznanskiego 2, 61614 Poznan, Poland.
Polymers (Basel). 2021 Aug 17;13(16):2758. doi: 10.3390/polym13162758.
Opposing polymer brush systems were synthesized and investigated by molecular modeling. Chains were restricted to a face-centered cubic lattice with the excluded volume interactions only. The system was confined between two parallel impenetrable walls, with the same number of chains grafted to each surface. The dynamic properties of such systems were studied by Monte Carlo simulations based on the dynamic lattice liquid model and using a highly efficient parallel machine ARUZ, which enabled the study of large systems and long timescales. The influence of the surface density and mean polymer length on the system dynamic was discussed. The self-diffusion coefficient of the solvent depended strongly on the degree of polymerization and on the polymer concentration. It was also shown that it is possible to capture changes in solvent mobility that can be attributed to the regions of different polymer densities.
通过分子模拟合成并研究了相互对立的聚合物刷系统。链被限制在仅具有排除体积相互作用的面心立方晶格中。该系统被限制在两个平行的不可穿透壁之间，每个表面接枝的链数相同。基于动态晶格液体模型并使用高效并行计算机ARUZ，通过蒙特卡罗模拟研究了此类系统的动态特性，这使得能够研究大型系统和长时间尺度。讨论了表面密度和平均聚合物长度对系统动态的影响。溶剂的自扩散系数强烈依赖于聚合度和聚合物浓度。还表明，可以捕捉到可归因于不同聚合物密度区域的溶剂迁移率变化。
