标题： 在障碍物密集的晶格上对自避行走的映射到重金属离子的螯合：蒙特卡罗研究 显示英文标题

标题： Mapping self-avoiding walk on obstacle-ridden lattice onto chelation of heavy metal ions: Monte Carlo study

摘要： 自避行走（SAW）在宏观尺度上表示线性聚合物链，忽略其化学细节并强调构象统计的作用。 后者的作用在涉及聚合物和有机或无机颗粒的聚集体和复合物的形成中很重要，例如聚合物稳定的胶体悬浮液、微乳液或胶束溶液。 当这些颗粒可以吸附在一个比自身尺寸大得多的聚合物上时，这种设置可能代表聚合物螯合剂对重金属离子的螯合。 我们考虑长度为$N$的自避行走，在随机分布障碍物的立方晶格上，障碍物浓度为$p$，被解释为离子。 SAW 单体可以以可变结合能$\varepsilon$与障碍物结合，模拟螯合键的形成。 应用剪枝丰富罗森布卢思方法（PERM）蒙特卡洛（MC）算法来模拟系统行为。 我们关注与螯合效率和强度相关的几个属性，作为变量$\{p,N,\varepsilon\}$的函数。 结果根据 SAW 的构象自由度、排除体积效应和环状结构进行解释，所预测的趋势与一些实验数据一致。 显示英文摘要

摘要： Self-avoiding walk (SAW) represents linear polymer chain on a large scale, neglecting its chemical details and emphasizing the role of its conformational statistics. The role of the latter is important in formation of agglomerates and complexes involving polymers and organic or inorganic particles, such as polymer-stabilized colloidal suspensions, microemulsions, or micellar solutions. When such particles can be adsorbed on a polymer of considerably larger dimensions than themselves, this setup may represent chelation of heavy metal ions by polymeric chelants. We consider the SAW of the length $N$ on a cubic lattice ridden by randomly distributed obstacles of the concentration $p$ interpreted as ions. The SAW monomers can bind to the obstacles with variable binding energy $\varepsilon$ mimicking formation of the chelation bond. Pruned-enriched Rosenbluth method (PERM) Monte Carlo (MC) algorithm is applied to simulate system behaviour. We focus on several relevant properties related to the chelation efficiency and strength, as functions of the variables set $\{p,N,\varepsilon\}$. The results are interpreted in terms of conformational freedom, excluded volume effects and loop formation for the SAW, and the tendencies being predicted are in agreement with some experimental data.