Study on Interfacial Interaction of Cement-Based Nanocomposite by Molecular Dynamic Analysis and an RVE Approach
There 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 quantiti...
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| Format: | Article |
| Language: | English |
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Wiley
2023-01-01
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| Series: | Advances in Civil Engineering |
| Online Access: | http://dx.doi.org/10.1155/2023/8404335 |
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| author | A. K. Roopa A. M. Hunashyal Arun Y. Patil Abhishek Kamadollishettar Bharatkumar Patil Manzoore Elahi M. Soudagar Kiran Shahapurkar T. M. Yunus Khan M. A. Kalam |
| author_facet | A. K. Roopa A. M. Hunashyal Arun Y. Patil Abhishek Kamadollishettar Bharatkumar Patil Manzoore Elahi M. Soudagar Kiran Shahapurkar T. M. Yunus Khan M. A. Kalam |
| author_sort | A. K. Roopa |
| collection | DOAJ |
| description | There 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. |
| format | Article |
| id | doaj-art-108cbebfdccf42909a79d834c28c6ed6 |
| institution | Kabale University |
| issn | 1687-8094 |
| language | English |
| publishDate | 2023-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advances in Civil Engineering |
| spelling | doaj-art-108cbebfdccf42909a79d834c28c6ed62025-08-20T03:55:45ZengWileyAdvances in Civil Engineering1687-80942023-01-01202310.1155/2023/8404335Study on Interfacial Interaction of Cement-Based Nanocomposite by Molecular Dynamic Analysis and an RVE ApproachA. K. Roopa0A. M. Hunashyal1Arun Y. Patil2Abhishek Kamadollishettar3Bharatkumar Patil4Manzoore Elahi M. Soudagar5Kiran Shahapurkar6T. M. Yunus Khan7M. A. Kalam8School of Civil EngineeringSchool of Civil EngineeringSchool of Mechanical EngineeringSchool of Civil EngineeringSchool of Civil EngineeringInstitute of Sustainable EnergyDepartment of Mechanical EngineeringDepartment of Mechanical EngineeringSchool of Civil and Environmental EngineeringThere 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.http://dx.doi.org/10.1155/2023/8404335 |
| spellingShingle | A. K. Roopa A. M. Hunashyal Arun Y. Patil Abhishek Kamadollishettar Bharatkumar Patil Manzoore Elahi M. Soudagar Kiran Shahapurkar T. M. Yunus Khan M. A. Kalam Study on Interfacial Interaction of Cement-Based Nanocomposite by Molecular Dynamic Analysis and an RVE Approach Advances in Civil Engineering |
| title | Study on Interfacial Interaction of Cement-Based Nanocomposite by Molecular Dynamic Analysis and an RVE Approach |
| title_full | Study on Interfacial Interaction of Cement-Based Nanocomposite by Molecular Dynamic Analysis and an RVE Approach |
| title_fullStr | Study on Interfacial Interaction of Cement-Based Nanocomposite by Molecular Dynamic Analysis and an RVE Approach |
| title_full_unstemmed | Study on Interfacial Interaction of Cement-Based Nanocomposite by Molecular Dynamic Analysis and an RVE Approach |
| title_short | Study on Interfacial Interaction of Cement-Based Nanocomposite by Molecular Dynamic Analysis and an RVE Approach |
| title_sort | study on interfacial interaction of cement based nanocomposite by molecular dynamic analysis and an rve approach |
| url | http://dx.doi.org/10.1155/2023/8404335 |
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