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Distribution of Interactions in Binary Polymer Mixtures: A Monte Carlo Simulation Study

机译:二元聚合物混合物中相互作用的分布:蒙特卡罗模拟研究

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摘要

Phase transitions from miscibility to immiscibility were observed in simulations of binary polymer mixtures on a planar square lattice using reptation sampling techniques. The relationship between the phenomenological interaction parameter, x, and the true molecular interaction energy was followed, and the dependence of the number and distribution of heterocontacts in the mixture on the applied heterosegment interaction energy was determined. Deviations from the results of mean-field treatments, which overestimate the number of heterocontact.s, were observed even for athermal mixtures. Kinetically driven hysteresis governed by a temperature equilibration time scale was examined for the phase transitions. An important prediction of expansion of the polymer chains in the miscibility region can be made on the basis of the results of chain end-to-end distance calculations.
机译:使用重复采样技术在平面正方形晶格上模拟二元聚合物混合物时,观察到了从可混溶性到不可混溶性的相变。遵循现象学相互作用参数x和真实分子相互作用能之间的关系,并确定了混合物中杂合子的数量和分布对所施加杂合子相互作用能的依赖性。即使对于非热混合物,也观察到与平均场处理结果的偏差,该偏差会高估异质接触的数量。检查了由温度平衡时间尺度控制的动力驱动的磁滞现象的相变。可以基于链端对端距离的计算结果,对可混溶区域中聚合物链的膨胀做出重要预测。

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