Wojciech A Sławiński, Christopher J Kerr, Yuanpeng Zhang, Helen Y Playford, Martin T Dove, Anthony E Phillips, Matthew G Tucker
{"title":"RMCProfile7：多相系统的反向蒙特卡罗。","authors":"Wojciech A Sławiński, Christopher J Kerr, Yuanpeng Zhang, Helen Y Playford, Martin T Dove, Anthony E Phillips, Matthew G Tucker","doi":"10.1107/S1600576724004175","DOIUrl":null,"url":null,"abstract":"<p><p>This work introduces a completely rewritten version of the program <i>RMCProfile</i> (version 7), big-box, reverse Monte Carlo modelling software for analysis of total scattering data. The major new feature of <i>RMCProfile7</i> is the ability to refine multiple phases simultaneously, which is relevant for many current research areas such as energy materials, catalysis and engineering. Other new features include improved support for molecular potentials and rigid-body refinements, as well as multiple different data sets. An empirical resolution correction and calculation of the pair distribution function as a back-Fourier transform are now also available. <i>RMCProfile7</i> is freely available for download at https://rmcprofile.ornl.gov/.</p>","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":null,"pages":null},"PeriodicalIF":6.1000,"publicationDate":"2024-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11299618/pdf/","citationCount":"0","resultStr":"{\"title\":\"<i>RMCProfile7</i>: reverse Monte Carlo for multiphase systems.\",\"authors\":\"Wojciech A Sławiński, Christopher J Kerr, Yuanpeng Zhang, Helen Y Playford, Martin T Dove, Anthony E Phillips, Matthew G Tucker\",\"doi\":\"10.1107/S1600576724004175\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>This work introduces a completely rewritten version of the program <i>RMCProfile</i> (version 7), big-box, reverse Monte Carlo modelling software for analysis of total scattering data. The major new feature of <i>RMCProfile7</i> is the ability to refine multiple phases simultaneously, which is relevant for many current research areas such as energy materials, catalysis and engineering. Other new features include improved support for molecular potentials and rigid-body refinements, as well as multiple different data sets. An empirical resolution correction and calculation of the pair distribution function as a back-Fourier transform are now also available. <i>RMCProfile7</i> is freely available for download at https://rmcprofile.ornl.gov/.</p>\",\"PeriodicalId\":14950,\"journal\":{\"name\":\"Journal of Applied Crystallography\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":6.1000,\"publicationDate\":\"2024-07-31\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11299618/pdf/\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Applied Crystallography\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://doi.org/10.1107/S1600576724004175\",\"RegionNum\":3,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2024/8/1 0:00:00\",\"PubModel\":\"eCollection\",\"JCR\":\"Q1\",\"JCRName\":\"Biochemistry, Genetics and Molecular Biology\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Applied Crystallography","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1107/S1600576724004175","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2024/8/1 0:00:00","PubModel":"eCollection","JCR":"Q1","JCRName":"Biochemistry, Genetics and Molecular Biology","Score":null,"Total":0}
RMCProfile7: reverse Monte Carlo for multiphase systems.
This work introduces a completely rewritten version of the program RMCProfile (version 7), big-box, reverse Monte Carlo modelling software for analysis of total scattering data. The major new feature of RMCProfile7 is the ability to refine multiple phases simultaneously, which is relevant for many current research areas such as energy materials, catalysis and engineering. Other new features include improved support for molecular potentials and rigid-body refinements, as well as multiple different data sets. An empirical resolution correction and calculation of the pair distribution function as a back-Fourier transform are now also available. RMCProfile7 is freely available for download at https://rmcprofile.ornl.gov/.
期刊介绍：
Many research topics in condensed matter research, materials science and the life sciences make use of crystallographic methods to study crystalline and non-crystalline matter with neutrons, X-rays and electrons. Articles published in the Journal of Applied Crystallography focus on these methods and their use in identifying structural and diffusion-controlled phase transformations, structure-property relationships, structural changes of defects, interfaces and surfaces, etc. Developments of instrumentation and crystallographic apparatus, theory and interpretation, numerical analysis and other related subjects are also covered. The journal is the primary place where crystallographic computer program information is published.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
