{"title":"Predicting optimal chain lengths in atomistic simulations of solvated polymers","authors":"Feranmi V. Olowookere, C. Heath Turner","doi":"10.1080/08927022.2024.2341964","DOIUrl":null,"url":null,"abstract":"Currently, clear guidance is not available for determining the minimum practical chain lengths needed for achieving reasonable convergence when performing atomistic simulations of common synthetic ...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"35 1","pages":""},"PeriodicalIF":1.9000,"publicationDate":"2024-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Molecular Simulation","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1080/08927022.2024.2341964","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
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Abstract
Currently, clear guidance is not available for determining the minimum practical chain lengths needed for achieving reasonable convergence when performing atomistic simulations of common synthetic ...
期刊介绍：
Molecular Simulation covers all aspects of research related to, or of importance to, molecular modelling and simulation.
Molecular Simulation brings together the most significant papers concerned with applications of simulation methods, and original contributions to the development of simulation methodology from biology, biochemistry, chemistry, engineering, materials science, medicine and physics.
The aim is to provide a forum in which cross fertilization between application areas, methodologies, disciplines, as well as academic and industrial researchers can take place and new developments can be encouraged.
Molecular Simulation is of interest to all researchers using or developing simulation methods based on statistical mechanics/quantum mechanics. This includes molecular dynamics (MD, AIMD), Monte Carlo, ab initio methods related to simulation, multiscale and coarse graining methods.
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