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首页> 外文期刊>Macromolecular theory and simulations >Computer Study of the Association Behavior of Gradient Copolymers: Analysis of Simulation Results Based on a New Algorithm for Recognition and Classification of Aggregates
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Computer Study of the Association Behavior of Gradient Copolymers: Analysis of Simulation Results Based on a New Algorithm for Recognition and Classification of Aggregates

机译：梯度共聚物缔合行为的计算机研究：基于一种新的骨料识别和分类算法的模拟结果分析

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摘要

We present a computer study of the association behavior of copolymer chains with a gradient part and soluble tail of variable length. As a simulation method we use dynamic Monte Carlo simulation on a simple cubic lattice with pair interaction parameters. The solvent quality and selectivity is modeled by the variation of pair interaction parameters between nearest neighbors on the lattice. The role of the length of soluble part in the selfassembly and its effect on the structure of aggregates was the main goal of this work. The size and structure of aggregates were analyzed using an improved topological classification method which has been developed and tested in the present study. The structure and association numbers of aggregates were compared with those of linear diblock copolymers.
机译：我们目前的计算机研究的共聚物链与梯度部分和可变长度的可溶性尾部的缔合行为。作为一种模拟方法，我们在具有配对相互作用参数的简单立方晶格上使用动态蒙特卡洛模拟。溶剂质量和选择性通过晶格上最邻近分子之间的对相互作用参数的变化进行建模。可溶性部分的长度在自组装中的作用及其对聚集体结构的影响是这项工作的主要目标。使用改进的拓扑分类方法分析聚集体的大小和结构，该方法已在本研究中开发和测试。将骨料的结构和缔合数与线性二嵌段共聚物的骨料进行比较。

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