Article(id=1149773878186172439, tenantId=1146029695717560320, journalId=1146123166801305609, issueId=1149773869357167407, articleNumber=null, orderNo=null, doi=10.12404/j.issn.1671-1815.2404614, pmid=null, cstr=null, oa=null, hot=null, price=null, onlineType=0, articleFormat=0, articleType=null, articleTypeStr=null, receivedDate=1718812800000, receivedDateStr=2024-06-20, revisedDate=1738684800000, revisedDateStr=2025-02-05, acceptedDate=null, acceptedDateStr=null, onlineDate=1752057054318, onlineDateStr=2025-07-09, pubDate=1746633600000, pubDateStr=2025-05-08, doiRegisterDate=null, doiRegisterDateStr=null, onlineIssueDate=1752057054318, onlineIssueDateStr=2025-07-09, onlineJustAcceptDate=null, onlineJustAcceptDateStr=null, onlineFirstDate=null, onlineFirstDateStr=null, sourceXml=null, magXml=null, createTime=1752057054318, creator=13701087609, updateTime=1752057054318, updator=13701087609, issue=Issue{id=1149773869357167407, tenantId=1146029695717560320, journalId=1146123166801305609, year='2025', volume='25', issue='13', pageStart='5273', pageEnd='5704', issueExtLink='null', onlineDate='null', pubDate='null', beforeIssueId=null, nextIssueId=null, price=null, status=1, issueComplete=1, articleOrder=1, issueType=-1, specialIssue=0, createTime=1752057052207, creator=13701087609, updateTime=1768456769392, updator=13701087609, preIssue=null, nextIssue=null, ext={EN=IssueExt(id=1218559268744253990, tenantId=1146029695717560320, journalId=1146123166801305609, issueId=1149773869357167407, language=EN, specialIssueTitle=, coverIllustrator=, specialIssueEditor=, specialIssueAbout=), CN=IssueExt(id=1218559268744253991, tenantId=1146029695717560320, journalId=1146123166801305609, issueId=1149773869357167407, language=CN, specialIssueTitle=, coverIllustrator=, specialIssueEditor=, specialIssueAbout=)}, issueFiles=null}, startPage=5544, endPage=5551, ext={EN=ArticleExt(id=1149773878488162328, articleId=1149773878186172439, tenantId=1146029695717560320, journalId=1146123166801305609, language=EN, title=Molecular Dynamics Simulation of C-S-H/
γ-FeOOH Interfacial Bonding Behaviour in an Erosive Environment, columnId=1156262729917780302, journalTitle=Science Technology and Engineering, columnName=Papers·Architectural Science, runingTitle=null, highlight=null, articleAbstract=
Molecular dynamics method is adopted to investigate the effect of different NaCl solutions concentrations on the bonding properties of the calcium silicate hydrate/γ-FeOOH(C-S-H/γ-FeOOH) interface. The effect mechanism of NaCl solution concentration is revealed from the interface ion evolution, radial distribution function, particle strength distribution, interaction energy and mechanical properties. The results show that as the concentration of NaCl solution increases, interlayer ions separate from the surface of C-S-H and diffuse to the interlayer solution, Na+ ions enter the C-S-H layer. ions adsorb Cl- ions in the solution, resulting in the ion clusters of and Cl- on the surface of C-S-H. In addition, the γ-FeOOH surface hydroxyl oscillation provides adsorption points for ions, resulting in the increase of Na+ ions on the γ-FeOOH surface. When the NaCl solution concentration increased, the RDF peak of Cah—Os gradually decreased and the radial distribution function(RDF) peak of Cah—Ow, Cah—Cl, and Na—Os gradually increases, consistent with the ionic strength distribution. Where, Os is the oxygen on the silicon chain in C-S-H, and Ow is the oxygen in the interlayer solution water. ions form ionic bonds with Ow in water, leading to a reduction of Cah—Os ionic bonds on the C-S-H surface. Since the strength and stability of Cah—Os ionic bond are better than that of Cah—Ow,therefore, the C-S-H/γ-FeOOH interfacial interaction energy and peak stress both show a decreasing trend with the increase of NaCl solution concentration.
, correspAuthors=Bin MA, 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, authorCompany=null, fund=null, authors=null, authorsList=Yan-qi CHEN, Bin MA, Yan-feng WEI, Yun-fan CHU), CN=ArticleExt(id=1149773907613410145, articleId=1149773878186172439, tenantId=1146029695717560320, journalId=1146123166801305609, language=CN, title=侵蚀环境下C-S-H/
γ-FeOOH界面黏结性能的分子动力学模拟, columnId=1156262730517565784, journalTitle=科学技术与工程, columnName=论文·建筑科学, runingTitle=null, highlight=null, articleAbstract=
采用分子动力学研究了不同浓度NaCl溶液对水化硅酸钙(calcium silicate hydrate, C-S-H)和钢筋钝化膜(γ-FeOOH)(下文简称为C-S-H/γ-FeOOH)界面黏结性能的影响,从界面处离子演化、径向分布函数、粒子强度分布、相互作用能和力学性能等方面揭示了NaCl溶液浓度的影响机理。研究结果显示,随着NaCl溶液浓度升高,层间 离子从C-S-H表面脱离扩散至层间溶液,Na+离子进入C-S-H层中, 离子对溶液中Cl-离子具有吸附作用,导致C-S-H表面出现 和Cl-的离子团。此外,由于γ-FeOOH表面羟基振荡,为Na+离子提供吸附点位,致使γ-FeOOH表面Na+离子增多。当NaCl溶液浓度升高时,Cah—Os的径向分布函数(radial distribution function,RDF)峰值逐渐降低,Cah—Ow、Cah—Cl和Na—Os的RDF峰值均逐渐升高,该结果与离子强度分布一致,其中Os为C-S-H中硅链上的氧,Ow为层间溶液水中的氧。 离子与水中Ow形成离子键,导致C-S-H表面Cah—Os离子键减少。Cah—Os离子键的强度和稳定性优于Cah—Ow,故随着NaCl溶液浓度的升高,C-S-H/γ-FeOOH界面相互作用能和峰值应力均呈下降趋势。
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陈彦齐(1998—),男,汉族,广东茂名人,硕士研究生。研究方向:无机非金属材料。E-mail:cyq1021894456@163.com。
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陈彦齐(1998—),男,汉族,广东茂名人,硕士研究生。研究方向:无机非金属材料。E-mail:cyq1021894456@163.com。
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Schematic diagram of model, figureFileSmall=KtSS2sN/lPVmk5TnWRvbgQ==, figureFileBig=0GBGotuHUNLKPW19b2oE+A==, tableContent=null), ArticleFig(id=1175368663625511036, tenantId=1146029695717560320, journalId=1146123166801305609, articleId=1149773878186172439, language=CN, label=图1, caption=
模型示意图 红色球为氧;黄色球为硅;绿色球为钙;白色球为氢;紫色球为钠;浅绿色球为氯;蓝紫色球为铁
, figureFileSmall=KtSS2sN/lPVmk5TnWRvbgQ==, figureFileBig=0GBGotuHUNLKPW19b2oE+A==, tableContent=null), ArticleFig(id=1175368663688425597, tenantId=1146029695717560320, journalId=1146123166801305609, articleId=1149773878186172439, language=EN, label=Fig.2, caption=
ions distribution at the interface of different C-S-H/γ-FeOOH models, figureFileSmall=drAJAMJq8zMDghrvzkCIXg==, figureFileBig=azF0Ipwk/PKf3A0udKBnNg==, tableContent=null), ArticleFig(id=1175368663747145854, tenantId=1146029695717560320, journalId=1146123166801305609, articleId=1149773878186172439, language=CN, label=图2, caption=
不同C-S-H/γ-FeOOH模型界面处 离子分布, figureFileSmall=drAJAMJq8zMDghrvzkCIXg==, figureFileBig=azF0Ipwk/PKf3A0udKBnNg==, tableContent=null), ArticleFig(id=1175368663810060415, tenantId=1146029695717560320, journalId=1146123166801305609, articleId=1149773878186172439, language=EN, label=Fig.3, caption=
Na+ ions distribution at the interface of different C-S-H/γ-FeOOH models, figureFileSmall=WkOWDLGnAJeysUQWvVCexg==, figureFileBig=QZzxj/33O19kBSyT3ZOnzQ==, tableContent=null), ArticleFig(id=1175368663868780672, tenantId=1146029695717560320, journalId=1146123166801305609, articleId=1149773878186172439, language=CN, label=图3, caption=
不同C-S-H/γ-FeOOH模型界面处Na+离子分布, figureFileSmall=WkOWDLGnAJeysUQWvVCexg==, figureFileBig=QZzxj/33O19kBSyT3ZOnzQ==, tableContent=null), ArticleFig(id=1175368663927500929, tenantId=1146029695717560320, journalId=1146123166801305609, articleId=1149773878186172439, language=EN, label=Fig.4, caption=
Cl- ions distribution at the interface of different C-S-H/γ-FeOOH models, figureFileSmall=eP/McL232ObUybrZYqadVw==, figureFileBig=iUqfKuJs6ndpH17Wqckkxw==, tableContent=null), ArticleFig(id=1175368663982026882, tenantId=1146029695717560320, journalId=1146123166801305609, articleId=1149773878186172439, language=CN, label=图4, caption=
不同C-S-H/γ-FeOOH模型界面处Cl-离子分布, figureFileSmall=eP/McL232ObUybrZYqadVw==, figureFileBig=iUqfKuJs6ndpH17Wqckkxw==, tableContent=null), ArticleFig(id=1175368664036552835, tenantId=1146029695717560320, journalId=1146123166801305609, articleId=1149773878186172439, language=EN, label=Fig.5, caption=
Radial distribution function of different ion pairs in the different C-S-H/γ-FeOOH models, figureFileSmall=K8i8vg4zu0v8AoUzttGOdQ==, figureFileBig=8Q6Wa+eHEqoicie0GnUrXw==, tableContent=null), ArticleFig(id=1175368664099467396, tenantId=1146029695717560320, journalId=1146123166801305609, articleId=1149773878186172439, language=CN, label=图5, caption=
不同C-S-H/γ-FeOOH模型中不同离子对的径向分布函数 Cah为层间钙;Os为C-S-H中硅链上的氧;Ow为层间溶液水中的氧
, figureFileSmall=K8i8vg4zu0v8AoUzttGOdQ==, figureFileBig=8Q6Wa+eHEqoicie0GnUrXw==, tableContent=null), ArticleFig(id=1175368664187547781, tenantId=1146029695717560320, journalId=1146123166801305609, articleId=1149773878186172439, language=EN, label=Fig.6, caption=
Distribution curves of different ion densities, figureFileSmall=qW14TcBsT9fEBMzd5euqDA==, figureFileBig=+dy31CLMHNbZHgFHjLKlaw==, tableContent=null), ArticleFig(id=1175368664242073734, tenantId=1146029695717560320, journalId=1146123166801305609, articleId=1149773878186172439, language=CN, label=图6, caption=
不同离子密度分布曲线, figureFileSmall=qW14TcBsT9fEBMzd5euqDA==, figureFileBig=+dy31CLMHNbZHgFHjLKlaw==, tableContent=null), ArticleFig(id=1175368664325959815, tenantId=1146029695717560320, journalId=1146123166801305609, articleId=1149773878186172439, language=EN, label=Fig.7, caption=
Interfacial interaction energy of the different C-S-H/γ-FeOOH models 1 kcal/mol=4.19 kJ/mol
, figureFileSmall=Np6R0gAJl4i4cOdeU889iA==, figureFileBig=D+o7bgc/nmCBGypCokVysw==, tableContent=null), ArticleFig(id=1175368664384680072, tenantId=1146029695717560320, journalId=1146123166801305609, articleId=1149773878186172439, language=CN, label=图7, caption=
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