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Study on Interfacial Interaction of Cement-Based Nanocomposite by Molecular Dynamic Analysis and an RVE Approach

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dc.citedby5
dc.contributor.authorRoopa A.K.en_US
dc.contributor.authorHunashyal A.M.en_US
dc.contributor.authorPatil A.Y.en_US
dc.contributor.authorKamadollishettar A.en_US
dc.contributor.authorPatil B.en_US
dc.contributor.authorSoudagar M.E.M.en_US
dc.contributor.authorShahapurkar K.en_US
dc.contributor.authorKhan T.M.Y.en_US
dc.contributor.authorKalam M.A.en_US
dc.contributor.authorid57218278907en_US
dc.contributor.authorid36967889800en_US
dc.contributor.authorid57201735277en_US
dc.contributor.authorid58480599100en_US
dc.contributor.authorid58480479900en_US
dc.contributor.authorid57194384501en_US
dc.contributor.authorid57196344622en_US
dc.contributor.authorid57455192700en_US
dc.contributor.authorid55103352400en_US
dc.date.accessioned2024-10-14T03:21:12Z
dc.date.available2024-10-14T03:21:12Z
dc.date.issued2023
dc.description.abstractThere is an increased demand for cement nanocomposites in the twenty-first century due to their composition, higher strength, high efficiency, and multiscale nature. As carbon nanotubes (CNTs) possess extremely high strength, resilience, and stiffness, inclusion of carbon nanotubes in small quantities to the concrete mix makes them a multifunctional material. A molecular level understanding is significant to capacitate the macrolevel properties of these composites. In the proposed work, molecular dynamics (MD) simulations are used to understand the behaviour of the composites at the atomic level and continuum mechanics with representative volume element (RVE) homogenization modelling is carried out for interfacial interaction study of composites. The mechanical properties such as Young's modulus, shear modulus, and poisons are evaluated using previous methods of simulations for different compositions of nanomaterials in cement matrix. The FORCITE module of MD simulation and square RVE model is used to determine the mechanical, electrical properties, and elastic constants of the cement nanocomposite. The MD simulation describes the linking effect of CNT into cement matric, and the RVE modelling study reveals the pull-out effect of CNT from matrix. From experimental and analytical studies, it is found that increase in CNT till 0.5% weight fraction increases the mechanical properties about 12% and further increasing of CNT weight fraction causes a reduction in mechanical properties about 5% due to the agglomeration of nanotubes. The density of states method in MD simulation indicates that mobility of the electrons increases with an increase in carbon nanotube proportion in the composites. The experimental test results substantiate the analytical studies, and the error obtained from both approaches is less than 20%. From the analytical study, the average maximum Young's modulus, shear modulus, and bulk modulus are obtained as 46 GPa, 31 GPa, and 32 GPa for 0.5% weight fraction of CNT in cement matrix. Hence, it is concluded that 0.5% weight fraction of CNT is considered as optimum dosage to obtain better electrical and mechanical properties. � 2023 A. K. Roopa et al.en_US
dc.description.natureFinalen_US
dc.identifier.ArtNo8404335
dc.identifier.doi10.1155/2023/8404335
dc.identifier.scopus2-s2.0-85164337839
dc.identifier.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85164337839&doi=10.1155%2f2023%2f8404335&partnerID=40&md5=75e4cd9fe30847e5fe525d6049444c47
dc.identifier.urihttps://irepository.uniten.edu.my/handle/123456789/34625
dc.identifier.volume2023
dc.publisherHindawi Limiteden_US
dc.relation.ispartofAll Open Access
dc.relation.ispartofGold Open Access
dc.sourceScopus
dc.sourcetitleAdvances in Civil Engineering
dc.titleStudy on Interfacial Interaction of Cement-Based Nanocomposite by Molecular Dynamic Analysis and an RVE Approachen_US
dc.typeArticleen_US
dspace.entity.typePublication
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