{"title":"Self-consistent field theory for loop-containing polymers: A general algorithm for path-determination","authors":"Takashi Honda , Yoshinori Tomiyoshi , Toshihiro Kawakatsu","doi":"10.1016/j.cpc.2024.109330","DOIUrl":null,"url":null,"abstract":"<div><p>An algorithm was developed for self-consistent field theory (SCFT) simulations of loop-containing polymers (LCPs), where the total number of independent loops (fundamental cycles in the polymer structure) is characterized by the “cycle rank.” Although various multi-ring and cage-like polymers have been reported, there is no explicit SCFT scheme for LCPs with multiple loops. An LCP was cut to open its fundamental cycles to form a pseudo-tree-like polymer. Conventional SCFT calculations for pseudo-tree-like polymers require extra spatial constraints on the pseudo-free endpoints generated by opening the fundamental cycle, which increases the computational cost. A reduction in the computational cost was observed, and the algorithm was applied to microphase-separated structures of small LCPs.</p></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"305 ","pages":"Article 109330"},"PeriodicalIF":7.2000,"publicationDate":"2024-08-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0010465524002534/pdfft?md5=77135b17531be43443e4a762b2eb6cca&pid=1-s2.0-S0010465524002534-main.pdf","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computer Physics Communications","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0010465524002534","RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS","Score":null,"Total":0}
引用次数: 0
Abstract
An algorithm was developed for self-consistent field theory (SCFT) simulations of loop-containing polymers (LCPs), where the total number of independent loops (fundamental cycles in the polymer structure) is characterized by the “cycle rank.” Although various multi-ring and cage-like polymers have been reported, there is no explicit SCFT scheme for LCPs with multiple loops. An LCP was cut to open its fundamental cycles to form a pseudo-tree-like polymer. Conventional SCFT calculations for pseudo-tree-like polymers require extra spatial constraints on the pseudo-free endpoints generated by opening the fundamental cycle, which increases the computational cost. A reduction in the computational cost was observed, and the algorithm was applied to microphase-separated structures of small LCPs.
期刊介绍：
The focus of CPC is on contemporary computational methods and techniques and their implementation, the effectiveness of which will normally be evidenced by the author(s) within the context of a substantive problem in physics. Within this setting CPC publishes two types of paper.
Computer Programs in Physics (CPiP)
These papers describe significant computer programs to be archived in the CPC Program Library which is held in the Mendeley Data repository. The submitted software must be covered by an approved open source licence. Papers and associated computer programs that address a problem of contemporary interest in physics that cannot be solved by current software are particularly encouraged.
Computational Physics Papers (CP)
These are research papers in, but are not limited to, the following themes across computational physics and related disciplines.
mathematical and numerical methods and algorithms;
computational models including those associated with the design, control and analysis of experiments; and
algebraic computation.
Each will normally include software implementation and performance details. The software implementation should, ideally, be available via GitHub, Zenodo or an institutional repository.In addition, research papers on the impact of advanced computer architecture and special purpose computers on computing in the physical sciences and software topics related to, and of importance in, the physical sciences may be considered.
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号
