化学•材料最新文献

{"title":"Direct derivation of anisotropic atomic displacement parameters from molecular dynamics simulations in extended solids with substitutional disorder using a neural network potential.","authors":"Yoyo Hinuma","doi":"10.1107/S2053273325004620","DOIUrl":"10.1107/S2053273325004620","url":null,"abstract":"<p><p>Atomic displacement parameters (ADPs) are crystallographic information describing the statistical distribution of atoms around an atom site. Anisotropic ADPs by atom were directly derived from classical molecular dynamics (MD) simulations using a universal machine-learned potential. The (co)valences of atom positions were taken over recordings at different time steps in a single MD simulation. The procedure is demonstrated on extended solids, namely rocksalt structure MgO and three thermoelectric materials, Ag₈SnSe₆, Na₂In₂Sn₄ and BaCu_1.14In_0.86P₂. Unlike the very frequently used lattice dynamics approach, the MD approach can obtain ADPs in crystals with substitutional disorder and explicitly at finite temperature, but not under conditions where atoms migrate in the crystal. The calculated ADP approaches 0 when the temperature approaches 0, and the ADP is proportional to the temperature when the atom is in a harmonic potential and the sole contribution to the actual non-zero ADP is from the zero-point motion. The zero-point motion contribution can be estimated from the proportionality constant assuming this Einstein model. ADPs from MD simulations could act as a tool complementing experimental efforts to understand the crystal structure including the distribution of atoms around atom sites.</p>","PeriodicalId":106,"journal":{"name":"Acta Crystallographica Section A: Foundations and Advances","volume":" ","pages":"279-293"},"PeriodicalIF":1.9,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144281753","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"James Conrad Pritchard,&nbsp;Yeo-Myoung Cho,&nbsp;Stephanie Spahr and Richard G. Luthy*,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":36,"journal":{"name":"环境科学与技术","volume":"59 25","pages":"962–968 XXX-XXX"},"PeriodicalIF":10.8,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.est.4c10393","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144516690","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"Riji Qiu,&nbsp;Junjian Zheng,&nbsp;Xingran Zhang* and Fang Li,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":36,"journal":{"name":"环境科学与技术","volume":"59 25","pages":"962–968 XXX-XXX"},"PeriodicalIF":10.8,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.est.5c05189","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144516697","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"Yueyue Shi,&nbsp;Yang Dong,&nbsp;Noah B. Herrington,&nbsp;Suhana Singh,&nbsp;Jiali Wang,&nbsp;Avner Schlessinger and Christof Grewer*,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":28,"journal":{"name":"Biochemistry Biochemistry","volume":"64 13","pages":"962–968 XXX-XXX"},"PeriodicalIF":2.9,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.biochem.5c00118","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144516708","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"Udana V. Ariyaratne,&nbsp;Valentine O. Nwanelo,&nbsp;Rachael T. Tiamiyu,&nbsp;Ishadi K. M. Kodikara and Mary Kay H. Pflum*,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":28,"journal":{"name":"Biochemistry Biochemistry","volume":"64 13","pages":"962–968 XXX-XXX"},"PeriodicalIF":2.9,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.biochem.5c00072","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144516711","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"Qian Zhao,&nbsp;Xuxing Lu,&nbsp;Heyun Fu*,&nbsp;Xiaolei Qu,&nbsp;Shourong Zheng* and Dongqiang Zhu,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":36,"journal":{"name":"环境科学与技术","volume":"59 25","pages":"962–968 XXX-XXX"},"PeriodicalIF":10.8,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.est.4c14721","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144516753","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"Rui Li,&nbsp;Holly Barrett,&nbsp;Pranav Nair,&nbsp;Minghua Wang,&nbsp;Haley Tomlin,&nbsp;Jamieson B. Atkinson,&nbsp;Erik Krogh,&nbsp;Linna Xie* and Hui Peng*,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":36,"journal":{"name":"环境科学与技术","volume":"59 25","pages":"962–968 XXX-XXX"},"PeriodicalIF":10.8,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.est.4c12384","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144516755","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"Yu Ting Zhang,&nbsp;Ana Gouveia,&nbsp;Ruanni Chen,&nbsp;Daochao Xing,&nbsp;Juying Wang* and Jingli Mu*,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":36,"journal":{"name":"环境科学与技术","volume":"59 25","pages":"962–968 XXX-XXX"},"PeriodicalIF":10.8,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.est.4c13931","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144516767","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"Shuting Wang,&nbsp;Li Mu*,&nbsp;Qian Qu,&nbsp;Xiangang Hu* and Fengchang Wu,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":36,"journal":{"name":"环境科学与技术","volume":"59 25","pages":"962–968 XXX-XXX"},"PeriodicalIF":10.8,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.est.5c05048","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144516781","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"Breanna D. van Loenen*,&nbsp;Flannery Black-Ingersoll,&nbsp;John L. Durant,&nbsp;Jonathan I. Levy,&nbsp;Prasad Patil,&nbsp;Sean C. Mueller,&nbsp;Emma Gause,&nbsp;Neelakshi Hudda,&nbsp;Maria Bermudez and Kevin J. Lane,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":36,"journal":{"name":"环境科学与技术","volume":"59 25","pages":"962–968 XXX-XXX"},"PeriodicalIF":10.8,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.est.5c04799","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144516785","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}