{"title":"绘制重金属离子螯合的障碍晶格自避让行走图:蒙特卡罗研究","authors":"V. Blavatska, Ja. Ilnytskyi, E. Lähderanta","doi":"arxiv-2409.10974","DOIUrl":null,"url":null,"abstract":"Self-avoiding walk (SAW) represents linear polymer chain on a large scale,\nneglecting its chemical details and emphasizing the role of its conformational\nstatistics. The role of the latter is important in formation of agglomerates\nand complexes involving polymers and organic or inorganic particles, such as\npolymer-stabilized colloidal suspensions, microemulsions, or micellar\nsolutions. When such particles can be adsorbed on a polymer of considerably\nlarger dimensions than themselves, this setup may represent chelation of heavy\nmetal ions by polymeric chelants. We consider the SAW of the length $N$ on a\ncubic lattice ridden by randomly distributed obstacles of the concentration $p$\ninterpreted as ions. The SAW monomers can bind to the obstacles with variable\nbinding energy $\\varepsilon$ mimicking formation of the chelation bond.\nPruned-enriched Rosenbluth method (PERM) Monte Carlo (MC) algorithm is applied\nto simulate system behaviour. We focus on several relevant properties related\nto the chelation efficiency and strength, as functions of the variables set\n$\\{p,N,\\varepsilon\\}$. The results are interpreted in terms of conformational\nfreedom, excluded volume effects and loop formation for the SAW, and the\ntendencies being predicted are in agreement with some experimental data.","PeriodicalId":501146,"journal":{"name":"arXiv - PHYS - Soft Condensed Matter","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2024-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Mapping self-avoiding walk on obstacle-ridden lattice onto chelation of heavy metal ions: Monte Carlo study\",\"authors\":\"V. Blavatska, Ja. Ilnytskyi, E. Lähderanta\",\"doi\":\"arxiv-2409.10974\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Self-avoiding walk (SAW) represents linear polymer chain on a large scale,\\nneglecting its chemical details and emphasizing the role of its conformational\\nstatistics. The role of the latter is important in formation of agglomerates\\nand complexes involving polymers and organic or inorganic particles, such as\\npolymer-stabilized colloidal suspensions, microemulsions, or micellar\\nsolutions. When such particles can be adsorbed on a polymer of considerably\\nlarger dimensions than themselves, this setup may represent chelation of heavy\\nmetal ions by polymeric chelants. We consider the SAW of the length $N$ on a\\ncubic lattice ridden by randomly distributed obstacles of the concentration $p$\\ninterpreted as ions. The SAW monomers can bind to the obstacles with variable\\nbinding energy $\\\\varepsilon$ mimicking formation of the chelation bond.\\nPruned-enriched Rosenbluth method (PERM) Monte Carlo (MC) algorithm is applied\\nto simulate system behaviour. We focus on several relevant properties related\\nto the chelation efficiency and strength, as functions of the variables set\\n$\\\\{p,N,\\\\varepsilon\\\\}$. The results are interpreted in terms of conformational\\nfreedom, excluded volume effects and loop formation for the SAW, and the\\ntendencies being predicted are in agreement with some experimental data.\",\"PeriodicalId\":501146,\"journal\":{\"name\":\"arXiv - PHYS - Soft Condensed Matter\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2024-09-17\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"arXiv - PHYS - Soft Condensed Matter\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/arxiv-2409.10974\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"arXiv - PHYS - Soft Condensed Matter","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/arxiv-2409.10974","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Mapping self-avoiding walk on obstacle-ridden lattice onto chelation of heavy metal ions: Monte Carlo study
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.