Article(id=1322946645264048895, tenantId=1146029695717560320, journalId=1255847867265597444, issueId=1322946627157238386, articleNumber=null, orderNo=null, doi=null, pmid=null, cstr=null, oa=null, hot=null, price=null, onlineType=0, articleFormat=0, articleType=null, articleTypeStr=null, receivedDate=1222444800000, receivedDateStr=2008-09-27, revisedDate=1230393600000, revisedDateStr=2008-12-28, acceptedDate=null, acceptedDateStr=null, onlineDate=1793344659390, onlineDateStr=2026-10-30, pubDate=1250265600000, pubDateStr=2009-08-15, doiRegisterDate=null, doiRegisterDateStr=null, onlineIssueDate=1793344659390, onlineIssueDateStr=2026-10-30, onlineJustAcceptDate=null, onlineJustAcceptDateStr=null, onlineFirstDate=null, onlineFirstDateStr=null, sourceXml=null, magXml=null, createTime=1793344659390, creator=13701087609, updateTime=1793344659390, updator=13701087609, issue=Issue{id=1322946627157238386, tenantId=1146029695717560320, journalId=1255847867265597444, year='2009', volume='23', issue='4', pageStart='241', pageEnd='320', issueExtLink='null', onlineDate='null', pubDate='1250265600000', pubDateStr='2009-08-15', beforeIssueId=null, nextIssueId=null, price=null, status=1, issueComplete=1, articleOrder=1, issueType=-1, specialIssue=null, createTime=1793344655074, creator='13701087609', updateTime=1793344655074, updator='13701087609', preIssue=null, nextIssue=null, articleTotal=null, ext=null, issueFiles=null, downloadFileDto=null}, startPage=310, endPage=314, ext={EN=ArticleExt(id=1322946645431821056, articleId=1322946645264048895, tenantId=1146029695717560320, journalId=1255847867265597444, language=EN, title=Molecular Dynamics Simulation of Water under Superhigh Pressure, columnId=null, journalTitle=Chinese Journal of High Pressure Physics, columnName=null, runingTitle=null, highlight=null, articleAbstract=

Thermodynamic properties and structure of water under superhigh pressure were investigated by Equilibrium Molecular Dynamics (EMD) simulations. The obtained heat of vaporization and self-diffusion coefficient are in good agreement with the experimental data. With the increase of pressure, the hydrogen bond strength between water molecules increases, while self-diffusion coefficient decreases. With the increase of temperature, the hydrogen bond strength between water molecules decreases, while self-diffusion coefficient increases. However in the supercooled water, self-diffusion coefficient increases with the increase of temperature.

, authors=Xiao-Ping ZHOU¹, Xiang-Dong YANG¹, Jin-Chao LIU^{1, 2}, authorsList=Xiao-Ping ZHOU, Xiang-Dong YANG, Jin-Chao LIU, authorCompany=null, correspAuthors=Jin-Chao LIU, authorNote=null, correspAuthorsNote=null, 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=1322946645641536257, articleId=1322946645264048895, tenantId=1146029695717560320, journalId=1255847867265597444, language=CN, title=超高压水的分子动力学模拟, columnId=null, journalTitle=高压物理学报, columnName=, runingTitle=null, highlight=null, articleAbstract=

采用平衡分子动力学（EMD）方法，模拟研究了温度范围为243~348 K、压强范围为0.1~400 MPa条件下水的热力学性质、结构和动力学性质，模拟结果与实验值吻合较好。模拟结果表明，随着压强的增大，水分子间的氢键作用增强，扩散系数减小；随着温度的升高，水分子间的氢键作用减弱，有序程度下降，扩散系数增大。但在过冷水中，扩散系数随压强的增大有增加的趋势。

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周晓平（1984—），女，硕士. E-mail：yuanyizhijia@126.com

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周晓平（1984—），女，硕士. E-mail：yuanyizhijia@126.com

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