Article(id=1319239210205298818, tenantId=1146029695717560320, journalId=1263187385517883426, issueId=1319236892848148894, articleNumber=null, orderNo=null, doi=10.14062/j.issn.0454-5648.20220335, pmid=null, cstr=null, oa=null, hot=null, price=null, onlineType=0, articleFormat=0, articleType=null, articleTypeStr=null, receivedDate=1650988800000, receivedDateStr=2022-04-27, revisedDate=1652630400000, revisedDateStr=2022-05-16, acceptedDate=null, acceptedDateStr=null, onlineDate=1792460737992, onlineDateStr=2026-10-20, pubDate=1668873600000, pubDateStr=2022-11-20, doiRegisterDate=null, doiRegisterDateStr=null, onlineIssueDate=1792460737992, onlineIssueDateStr=2026-10-20, onlineJustAcceptDate=null, onlineJustAcceptDateStr=null, onlineFirstDate=null, onlineFirstDateStr=null, sourceXml=null, magXml=null, createTime=1792460737992, creator=13701087609, updateTime=1792460737992, updator=13701087609, issue=Issue{id=1319236892848148894, tenantId=1146029695717560320, journalId=1263187385517883426, year='2022', volume='50', issue='11', pageStart='2809', pageEnd='3090', issueExtLink='null', onlineDate='null', pubDate='1668873600000', pubDateStr='2022-11-20', beforeIssueId=null, nextIssueId=null, price=null, status=1, issueComplete=1, articleOrder=1, issueType=-1, specialIssue=null, createTime=1792460185491, creator='13701087609', updateTime=1792460700564, updator='13701087609', preIssue=null, nextIssue=null, articleTotal=null, ext={EN=IssueExt(id=1319239053275411177, tenantId=1146029695717560320, journalId=1263187385517883426, issueId=1319236892848148894, language=EN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=), CN=IssueExt(id=1319239053275411178, tenantId=1146029695717560320, journalId=1263187385517883426, issueId=1319236892848148894, language=CN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=)}, issueFiles=null, downloadFileDto=null}, startPage=2959, endPage=2970, ext={EN=ArticleExt(id=1319239210503094403, articleId=1319239210205298818, tenantId=1146029695717560320, journalId=1263187385517883426, language=EN, title=Interaction Between Chemical Admixtures and Calcium Silicate Hydrate and Chemical Admixtures Impacts on Calcium Silicate Hydrate Properties by Molecular: A Short Review Dynamics Studies, columnId=1263922772401635899, journalTitle=Journal of the Chinese Ceramic Society, columnName=Review, runingTitle=null, highlight=null, articleAbstract=

The addition of chemical admixtures has been an effective approach to improve the performance of cementitious materials. Working mechanisms of the chemical admixtures in molecular scale still need to be clarified. Calcium silicate hydrate (C-S-H), as the main hydration product of cement, determines most macroscopic properties of cement-based materials. Molecular dynamics simulation has been an effective technique to reveal the interaction between chemical admixture molecules and C-S-H and its effect on the properties of C-S-H at the molecular/atomic scale. In this paper, recent progresses in molecular dynamics studies of the interaction between chemical admixtures (organic and inorganic) and C-S-H were reviewed, and their impacts on properties of C-S-H are briefly summarized. In addition, the future research direction of molecular dynamics simulation of chemical admixture-(C-S-H) system is prospected. The summarized chemical admixtures include organic admixtures such as small organic molecules, resins and fibers, water-soluble polymers, and inorganic admixtures such as (modified) graphene, silene, carbon nano-tubes, and various nanoparticles. Most molecular dynamics simulation research focuses on the interaction between the admixtures and C-S-H interface. Understanding of such interfacial interaction is the key to reveal the working mechanisms of the admixtures in improving the mechanical properties of C-S-H. In addition, for admixtures such as small organic molecules, water-soluble polymers and some nanoparticles, a large number of studies have used molecular dynamics method to describe the microscopic processes such as the adsorption of the admixture molecules on C-S-H surface, intercalation into C-S-H layers, aggregation of the admixtures that blocks C-S-H layered structure, so as to clarify the mechanism of these admixtures on the mechanical properties, transport properties and even shrinkage behavior of C-S-H. These understandings provide theoretical inspiration for improving the properties of cement-based materials and for designing the molecular structure of admixtures more effectively.

, authors=Xiaowei HOU, Jianhao YIN, Xiangming KONG, authorsList=Xiaowei HOU, Jianhao YIN, Xiangming KONG, authorCompany=null, correspAuthors=Xiangming KONG, 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=1319239210876387460, articleId=1319239210205298818, tenantId=1146029695717560320, journalId=1263187385517883426, language=CN, title=化学外加剂与水化硅酸钙相互作用的分子动力学研究进展, columnId=1263922774356181565, journalTitle=硅酸盐学报, columnName=综合评述, runingTitle=null, highlight=null, articleAbstract=

掺入化学外加剂是提升水泥基材料性能的有效方法。然而，各类化学外加剂在分子尺度上的作用机制仍需进一步明晰。水化硅酸钙（C-S-H）作为水泥水化的主要产物，控制着水泥基材料的各项宏观性能。分子动力学模拟可在分子/原子尺度上揭示化学外加剂分子与C-S-H的相互作用及其对C-S-H性能的影响。综述了近年来针对有机和无机化学外加剂与C-S-H在分子尺度上的相互作用及其对C-S-H性能影响机理的分子动力学研究进展，并展望了关于化学外加剂-（C-S-H）体系分子动力学模拟的后续研究方向。总结的化学外加剂包括有机小分子、树脂和纤维、水溶性聚合物等有机外加剂，以及（改性）石墨烯、硅烯、碳纳米管、各类纳米粒子等无机外加剂。分子动力学模拟研究重点关注各类外加剂与C-S-H界面的相互作用，这一作用的理解有助于揭示外加剂对C-S-H材料力学性能的提升机理。此外，针对有机小分子、水溶性聚合物及部分纳米粒子等外加剂，大量研究采用分子动力学方法，揭示此类外加剂对C-S-H层状结构的吸附、插层、聚集阻塞等微观作用，从而阐明这些外加剂对C-S-H力学性能、传输性能，乃至收缩行为的作用机理。这些认识，为有效提升水泥基材料性能、外加剂分子结构设计提供理论启发。

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