Article(id=1308544320341373652, tenantId=1146029695717560320, journalId=1263187385517883426, issueId=1308544285121798644, articleNumber=null, orderNo=null, doi=10.14062/j.issn.0454-5648.20250624, pmid=null, cstr=null, oa=null, hot=null, price=null, onlineType=0, articleFormat=0, articleType=null, articleTypeStr=null, receivedDate=1756224000000, receivedDateStr=2025-08-27, revisedDate=1757347200000, revisedDateStr=2025-09-09, acceptedDate=null, acceptedDateStr=null, onlineDate=1789910877547, onlineDateStr=2026-09-20, pubDate=1775664000000, pubDateStr=2026-04-09, doiRegisterDate=null, doiRegisterDateStr=null, onlineIssueDate=1789910877547, onlineIssueDateStr=2026-09-20, onlineJustAcceptDate=null, onlineJustAcceptDateStr=null, onlineFirstDate=null, onlineFirstDateStr=null, sourceXml=null, magXml=null, createTime=1789910877547, creator=13701087609, updateTime=1789910877547, updator=13701087609, issue=Issue{id=1308544285121798644, tenantId=1146029695717560320, journalId=1263187385517883426, year='2026', volume='54', issue='5', pageStart='1499', pageEnd='1880', issueExtLink='null', onlineDate='null', pubDate='1779206400000', pubDateStr='2026-05-20', beforeIssueId=null, nextIssueId=null, price=null, status=1, issueComplete=1, articleOrder=1, issueType=-1, specialIssue=null, createTime=1789910869150, creator='13701087609', updateTime=1789955421627, updator='13701087609', preIssue=null, nextIssue=null, articleTotal=null, ext={EN=IssueExt(id=1308731151825600702, tenantId=1146029695717560320, journalId=1263187385517883426, issueId=1308544285121798644, language=EN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=), CN=IssueExt(id=1308731151825600703, tenantId=1146029695717560320, journalId=1263187385517883426, issueId=1308544285121798644, language=CN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=)}, issueFiles=null, downloadFileDto=null}, startPage=1749, endPage=1757, ext={EN=ArticleExt(id=1308544320542700245, articleId=1308544320341373652, tenantId=1146029695717560320, journalId=1263187385517883426, language=EN, title=Molecular Dynamics Study on Interfacial Bonding Mechanism of Polyvinyl Pyrrolidone-co-Polyacrylic Acid Modified Glass Fibers and Calcium Silicate Hydrate, columnId=1308544319938724209, journalTitle=Journal of the Chinese Ceramic Society, columnName=Special Issue on Strengthening, Toughening of Cement-Based Materials and Composite Material—Research Articles, runingTitle=null, highlight=null, articleAbstract=
Introduction Glass fiber reinforced cement is utilized in construction field. Interfacial modification with coupling agents and functional polymers represents a critical strategy to enhance interfacial bonding. However, molecular mechanisms remain insufficient. In this study, molecular dynamics were used to evaluate interfacial responses of C-S-H/glass fiber modified with KH-570 and poly (vinylpyrrolidone-co-acrylic acid) (PVP-co-PAA). The results demonstrated that KH-570 induced marginal increase, while PVP-co-PAA led to remarkable enhancement. The analyses of coordination number, bond lifetime decay decoded interfacial bonding networks before and after modification. This study could reveal the distinct failure pathways and molecular mechanisms of interfacial bonding.
Methods All the MD simulations were performed based on a package named LAMMPS. Firstly, all the systems were relaxed under NVT ensemble last for 5 ns, with timestep 1 fs and 300 K. Temperature control was achieved by Nose-Hoover thermostat and damping parameter 0.1 ps. The bottom Ca layers of C-S-H were fixed throughout the simulation to prevent model rotation. An additional 2 ns relaxation was conducted and trajectories were recorded every 1 ps. During the shear simulations, spring forces were applied on atoms located at the top of SiO2 slab.
Results and discussion The molecular dynamics (MD) simulations are employed to evaluate shear mechanical properties of C-S-H/SiO2, C-S-H/KH-570 and C-S-H/PVP-co-PAA interfaces. The molecular mechanisms of interfacial modification are thoroughly revealed via analyzing the types and dynamic behaviors of interfacial bonding networks. During dynamic failure, PVP-co-PAA exhibits a distinct behavior compared with rigid SiO2. Flexible polymer networks undergo conformational changes, leading to an increased shear displacement. The density analyses of bonding networks indicates that interfacial bonding networks can reorganize from OSiO2 —Ca—OC-S-H into OKH-570/OPVP-co-PAA—Ca—OC-S-H. Moreover, interfacial failure is decided by ionic bonding of OSiO2 /OKH-570/OPVP-co-PAA—Ca. The coordination number follows an increasing order of OSiO2 <OKH-570<OPVP-co-PAA, explaining the differences of interfacial mechanical strength.
Conclusions The MD simulation revealed that PVP-co-PAA modification showed the most enhancement, with an improvement of 302.7%. The coordination number followed an increasing order of OSiO2 <OKH-570<OPVP-co-PAA. The time correlation function (TCF) also revealed that interfacial stability was enhanced after modification. Based on the coordination number and the TCF results, the differences of interfacial mechanical strength were explained. These findings could provide fundamental insights to guide the functional design of fiber-cement interfaces.
, authors=Gang QIAO, Pan WANG, Yue ZHANG, Muhan WANG, Dongshuai HOU, authorsList=Gang QIAO, Pan WANG, Yue ZHANG, Muhan WANG, Dongshuai HOU, authorCompany=null, correspAuthors=Dongshuai HOU, authorNote=
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玻璃纤维增强水泥复合材料广泛应用于建筑领域。偶联剂和功能聚合物的界面改性是增强界面粘结关键途径，然而其分子改性机理尚未阐明。本研究基于分子动力学方法，评价了γ-甲基丙烯酰氧基丙基三甲氧基硅烷（KH-570）、聚乙烯基吡咯烷酮-聚丙烯酸（PVP-co-PAA）对水化硅酸钙凝胶/玻纤界面改性的响应。结果显示：玻纤涂布KH-570提升效果较弱。KH-570进一步涂布PVP-co-PAA，界面力学性能提升了302.7%。剪切失效过程中，PVP-co-PAA不断调整构型，延缓了界面破坏，提升了剪切位移极限值。通过分析界面原子密度分布、化学键配位数及其稳定性，本研究系统解析了改性前后界面化学键的差异，阐明了界面粘结失效的差异性及其分子机理。
, authors=乔岗, 王攀, 张悦, 王慕涵, 侯东帅, authorsList=乔岗, 王攀, 张悦, 王慕涵, 侯东帅, authorCompany=null, correspAuthors=侯东帅, authorNote=
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侯东帅（1986—），男，博士，教授。
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QIAO Gang (1996-), male, Doctor candidate. E-mail: 1156860382@qq.com
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乔岗（1996—），男，博士研究生。
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乔岗（1996—），男，博士研究生。
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