Article(id=1319986939701346760, tenantId=1146029695717560320, journalId=1263187385517883426, issueId=1319986924727677753, articleNumber=null, orderNo=null, doi=10.14062/j.issn.0454-5648.20211080, pmid=null, cstr=null, oa=null, hot=null, price=null, onlineType=0, articleFormat=0, articleType=null, articleTypeStr=null, receivedDate=1639238400000, receivedDateStr=2021-12-12, revisedDate=1640620800000, revisedDateStr=2021-12-28, acceptedDate=null, acceptedDateStr=null, onlineDate=1792639010596, onlineDateStr=2026-10-22, pubDate=1650384000000, pubDateStr=2022-04-20, doiRegisterDate=null, doiRegisterDateStr=null, onlineIssueDate=1792639010596, onlineIssueDateStr=2026-10-22, onlineJustAcceptDate=null, onlineJustAcceptDateStr=null, onlineFirstDate=null, onlineFirstDateStr=null, sourceXml=null, magXml=null, createTime=1792639010596, creator=13701087609, updateTime=1792639010596, updator=13701087609, issue=Issue{id=1319986924727677753, tenantId=1146029695717560320, journalId=1263187385517883426, year='2022', volume='50', issue='4', pageStart='877', pageEnd='1200', issueExtLink='null', onlineDate='null', pubDate='1650384000000', pubDateStr='2022-04-20', beforeIssueId=null, nextIssueId=null, price=null, status=1, issueComplete=1, articleOrder=1, issueType=-1, specialIssue=0, createTime=1792639007026, creator='13701087609', updateTime=1792639269665, updator='13701087609', preIssue=null, nextIssue=null, articleTotal=null, ext={EN=IssueExt(id=1319988026600702366, tenantId=1146029695717560320, journalId=1263187385517883426, issueId=1319986924727677753, language=EN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=), CN=IssueExt(id=1319988026600702367, tenantId=1146029695717560320, journalId=1263187385517883426, issueId=1319986924727677753, language=CN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=)}, issueFiles=null, downloadFileDto=null}, startPage=886, endPage=893, ext={EN=ArticleExt(id=1319986939894284745, articleId=1319986939701346760, tenantId=1146029695717560320, journalId=1263187385517883426, language=EN, title=Effect of Al₂O₃ Substituting SiO₂ on Structure and Properties of Aluminosilicate Glass via Molecular Dynamics Analysis, columnId=1321891873954837352, journalTitle=Journal of the Chinese Ceramic Society, columnName=Special Issue on United Nations International Year of Glass—Research Articles, runingTitle=null, highlight=null, articleAbstract=

The influence of Al/(Al+Si) molar ratio on the short-/mid-range structure and elastic modulus of alkali aluminosilicate glass was investigated via molecular dynamics simulation. The results show that the non-bridging oxygen in the glass network transforms to bridging oxygen and triple-bonded oxygen as the ratio of Al/(Al+Si) increases. When the ratio of Al/(Al+Si)>0.3, the non-bridging oxygen mainly changes to triple bond oxygen. The structural units transform to a high degree of polymerization, the connectivity of the glass network increases, and the elastic modulus of the glass increases as the ratio of Al/(Al+Si) increases. The elastic modulus of glass increases with the increase of Al/(Al+Si) molar ratio. The data calculated by the simulation are consistent with the experimental results, thus verifying a feasibility of using the molecular dynamics simulation to improve the glass composition.

, authors=Chaofan WANG¹, Cong ZHONG¹, Hao HU¹, Huidan ZENG¹, Qun ZU², authorsList=Chaofan WANG, Cong ZHONG, Hao HU, Huidan ZENG, Qun ZU, authorCompany=null, correspAuthors=Huidan ZENG, authorNote=, correspAuthorsNote=, copyrightStatement=null, copyrightOwner=null, extLink=null, articleAbsUrl=null, sourceXml=null, magXml=null, pdfUrl=null, pdf=null, pdfFileSize=null, pdfExtLink=null, richHtmlUrl=null, mobilePdfUrl=null, reviewReport=null, pdfFirstPage=null, abstractGraph=null, abstractGraphContent=null, abstractVideo=null, citation=null, cebUrl=null, magXmlContent=null, mapNumber=null, fund=null), CN=ArticleExt(id=1319986940238217674, articleId=1319986939701346760, tenantId=1146029695717560320, journalId=1263187385517883426, language=CN, title=Al₂O₃取代SiO₂对铝硅酸盐玻璃结构和性能影响的分子动力学, columnId=1321891874147775337, journalTitle=硅酸盐学报, columnName=“联合国国际玻璃年”特刊—研究论文, runingTitle=null, highlight=null, articleAbstract=

采用分子动力学模拟研究了Al/（Al+Si）摩尔比对碱铝硅酸玻璃短中程结构、弹性模量的影响。研究发现：随着Al/（Al+Si）比增大，玻璃网络中非桥氧向桥氧及三键氧转变；其中Al/（Al+Si）比大于0.3时，非桥氧主要转变为三键氧。随着Al/（Al+Si）比增大，结构单元向高聚合度转变，玻璃网络连通性增加，从而玻璃的弹性模量升高。通过模拟计算其弹性模量随Al/（Al+Si）比的增大而增大，与实验数据一致，验证了利用分子动力学模拟来指导高模量玻璃组成设计的可行性。

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WANG Chaofan (1998-), male, Master candidate. E-mail: 10161483@mail.ecust.edu.cn

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WANG Chaofan (1998-), male, Master candidate. E-mail: 10161483@mail.ecust.edu.cn

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王超凡（1998—），男，硕士研究生。

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王超凡（1998—），男，硕士研究生。

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