پیوندهای مفید
آمار
| تعداد نشریات | 21 |
| تعداد شماره‌ها | 628 |
| تعداد مقالات | 9,184 |
| تعداد مشاهده مقاله | 67,537,787 |
| تعداد دریافت فایل اصل مقاله | 8,075,094 |
Effect of Electric Field Magnitude on the Mechanical Behavior of Silicon-Doped Nanoporous Carbon Matrix by Molecular Dynamics Method | ||
| Progress in Physics of Applied Materials | ||
| دوره 2، شماره 2 - شماره پیاپی 3، اسفند 2022، صفحه 157-164 اصل مقاله (440.88 K) | ||
| نوع مقاله: Original Article | ||
| شناسه دیجیتال (DOI): 10.22075/ppam.2022.29073.1045 | ||
| نویسندگان | ||
| Maboud Hekmatifar* 1؛ Davood Toghraie1؛ Roozbeh Sabetvand2؛ Shadi Esmaeili1 | ||
| 1Department of Mechanical Engineering, Khomeinishahr Branch, Islamic Azad University, Khomeinishahr, Iran | ||
| 2Department of Energy Engineering and Physics, Faculty of Condensed Matter Physics, Amirkabir University of Technology, Tehran, Iran | ||
| تاریخ دریافت: 01 آذر 1401، تاریخ بازنگری: 27 آذر 1401، تاریخ پذیرش: 03 دی 1401 | ||
| چکیده | ||
| Solid materials that contain holes in their structure are generally defined as porous materials. Porosity is obtained by dividing the volume of pores by the total volume of the material. Porous materials are a new category of materials that have attracted the attention of scientists and different industries due to their special mechanical properties, such as definable strength and density. These materials have been attracted due to various applications in molecular separation, heterogeneous catalysis, absorption technology or light and electronics technology. This research aims to investigate the effects of an electric field on the mechanical properties of a silicon-doped carbon matrix with 10% porosity. The mechanical properties investigated in this research include Young's modulus and ultimate strength, obtained using the molecular dynamics (MD) simulation method and LAMMPS comprehensive software. The results revealed that the ultimate strength and Young’s modulus of silicon-doped nanoporous carbon matrix converged to 69.4014 GPa and 200.192GPa, respectively. In the following, the mechanical strength in simulated samples decreases with increasing the electric field magnitude. Numerically, by increasing the electric field from 0.2 to 0.5 V/Å, the ultimate strength and Young’s modulus of silicon-doped nanoporous carbon matrix decrease from 65.83 and 191.022 GPa to 57.81 and 167.18 GPa | ||
| کلیدواژه‌ها | ||
| Silicon Doping؛ Carbon Matrix؛ Molecular Dynamics simulation؛ Young's Modulus | ||
| مراجع | ||
|
[1] K. Kaneko, "Determination of pore size and pore size distribution: 1. Adsorbents and catalysts." Journal of membrane science 96 (1994) 59-89. [2] D. M. Antonelli, J. Y. Ying, "Mesoporous materials." Current Opinion in Colloid & Interface Science 1 (1996) 523-529. [3] K. Ajay, M. Dinesh, G. Byatarayappa, M. Radhika, N. Kathyayini, H. Vijeth, "Electrochemical investigations on low cost KOH activated carbon derived from orange-peel and polyaniline for hybrid supercapacitors." Inorganic Chemistry Communications 127 (2021) 108523. [4] T. Mays, "A new classification of pore sizes." Characterization of Porous Solids 160 (2007) 57-62. [5] B. Li, H. Xiong, and Y. Xiao, "Progress on synthesis and applications of porous carbon materials." Int. J. Electrochem. Sci 15 (2020) 1363-1377. [6] T. Kesavan, T. Partheeban, M. Vivekanantha, M. Kundu, G. Maduraiveeran, M. Sasidharan, "Hierarchical nanoporous activated carbon as potential electrode materials for high performance electrochemical supercapacitor." Microporous and Mesoporous Materials 274 (2019) 236-244. [7] S. De, A. M. Balu, J. C. Van Der Waal, R. Luque,"Biomass‐derived porous carbon materials: synthesis and catalytic applications." ChemCatChem 7 (2015) 1608-1629. [8] X.-L. Zhou, H. Zhang, L.-M. Shao, F. Lü, P. J. He, "Preparation application of hierarchical porous carbon materials from waste biomass: A review." Waste and Biomass Valorization 12 (2021) 1699-1724. [9] B. Chang, Y. Guo, Y. Li, H. Yin, S. Zhang, B. Yang, X. Dong, "Graphitized hierarchical porous carbon nanospheres: simultaneous activation/graphitization and superior supercapacitance performance." Journal of Materials Chemistry 3 (2015) 9565-9577. [10] Y.T. Li, Y.T. Pi, L.M. Lu, S.H. Xu, T.Z. Ren, "Hierarchical porous active carbon from fallen leaves by synergy of K2CO3 and their supercapacitor performance." Journal of Power Sources 299 (2015) 519-528. [11] L. Wang, X. Hu, "Recent advances in porous carbon materials for electrochemical energy storage." Chemistry–An Asian Journal 13 (2018) 1518-1529. [12] B. Li, H. Xiong, Y. Xiao, "Progress on synthesis and applications of porous carbon materials." Int. J. Electrochem. Sci 15 (2020) 1363-1377 [13] J. Lee, J. Kim, T. Hyeon, "Recent progress in the synthesis of porous carbon materials." Advanced materials 18 (2006) 2073-2094. [14] X. Yang, C. Li, Y. Chen, "Hierarchical porous carbon with ultrahigh surface area from corn leaf for high-performance supercapacitors application." Journal of Physics D: Applied Physics 50 (2017) 055501. [15] F. Xu, G. Nava, P. Biswas, I. Dulalia, H. Wang, Z. Alibay, M. Gale, D. J. Kline, B. Wagner, L. Mangolini, "Energetic characteristics of hydrogenated amorphous silicon nanoparticles." Chemical Engineering Journal 430 (2022) 133140. [16] M. Vallet-Regí, "Our contributions to applications of mesoporous silica nanoparticles." Acta Biomaterialia 137 (2022) 44-52. [17] A. R. Albooyeh, A. Dadrasi, A. H. Mashhadzadeh, "Effect of point defects and low-density carbon-doped on mechanical properties of BNNTs: A molecular dynamics study." Materials Chemistry and Physics 239 (2020) 122107. [18] L. Zhang, M. Kai, X. Chen, "Si-doped graphene in geopolymer: Its interfacial chemical bonding, structure evolution and ultrastrong reinforcing ability." Cement and Concrete Composites 109 (2020) 103522. [19] J.I. Kim, Y.J. Jang, J. Kim, J. Kim, "Effects of silicon doping on low-friction and high-hardness diamond-like carbon coating via filtered cathodic vacuum arc deposition." Scientific reports 11 (2021) 1-13. [20] R. Zarei Moghadam, H. Rezagholipour Dizaji, M. Ehsani, "Modification of optical and mechanical properties of nitrogen doped diamond-like carbon layers." Journal of Materials Science: Materials in Electronics 30 (2019) 19770-19781. [21] A. S. Chaus, X. H. Jiang, P. Pokorný, D. G. Piliptsou, A. V. Rogachev, "Improving the mechanical property of amorphous carbon films by silicon doping. " Diamond and Related Materials 82 (2018) 137-142. [22] P. Sikora, M. Abd Elrahman, S.Y. Chung, K. Cendrowski, E. Mijowska, D. Stephan, "Mechanical and microstructural properties of cement pastes containing carbon nanotubes and carbon nanotube-silica core-shell structures, exposed to elevated temperature." Cement and Concrete Composites 95 (2019)193-204. [23] J. Fu, M. Zhang, L. Jin, L. Liu, N. Li, L. Shang, M. Li, L. Xiao, Y. Ao, "Enhancing interfacial properties of carbon fibers reinforced epoxy composites via Layer-by-Layer self assembly GO/SiO2 multilayers films on carbon fibers surface." Applied Surface Science 470 (2019) 543-554. [24] G. Divya, B. Suresha, "Impact of nano-silicon dioxide on mechanical properties of carbon fabric reinforced epoxy composites." Materials Today: Proceedings 46 (2021) 8999-9003. [25] J. Roche, "Introducing electric fields." Physics Education 51 (2016) 055005. [26] J. Gao, Y. He, X. Gong, "Effect of electric field induced alignment and dispersion of functionalized carbon nanotubes on properties of natural rubber." Results in Physics 9 (2018) 493-499. [27] M. P. Allen, D. J. Tildesley, "Computer simulation of liquids." Oxford university press (2017). [28] T. Hansson, C. Oostenbrink, W. van Gunsteren, "Molecular dynamics simulations." Current opinion in structural biology 12 (2002) 190-196. [29] J. M. Haile, "Molecular dynamics simulation: elementary methods." John Wiley & Sons, Inc. (1992). [30] T. Han, Y. Luo, C. Wang, "Effects of SI, N and B doping on the mechanical properties of graphene sheets." Acta Mechanica Solida Sinica 28 (2015) 618-625. [31] M. H. Rahman, S. Mitra, M. Motalab, P. Bose, "Investigation on the mechanical properties and fracture phenomenon of silicon doped graphene by molecular dynamics simulation." RSC advances 10 (2020) 31318-31332. [32] Y. Zhao, G. Xie, J. Zhao, C. Wang, C. Tang, "Modifying mechanical properties of silicon dioxide using porous graphene: molecular dynamics simulations." Materials Research Express 8 (2021) 055012. [33] S. Wei, X. Li, Y. Shen, L. Zhang, X. Wu, "Study on microscopic mechanism of nano-silicon dioxide for improving mechanical properties of polypropylene." Molecular Simulation 46 (2020) 468-475. [34] B.J. Alder, T.E. Wainwright, "Studies in molecular dynamics. I. General method." The Journal of Chemical Physics 31 (1959) 459-466. [35] W. C. Swope, H. C. Andersen, P. H. Berens, K. R. Wilson, "A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters." The Journal of chemical physics 76 (1982) 637-649. [36] E. Hairer, C. Lubich, G. Wanner, "Geometric numerical integration illustrated by the Störmer–Verlet method." Acta numerica 12 (2003) 399-450. [37] L. Verlet, "Computer "experiments" on classical fluids. I. Thermodynamical properties of Lennard-Jones molecules." Physical review 159 (1967) 98. [38] W. C. Swope, H. C. Andersen, P. H. Berens, K. R. Wilson, "A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters." The Journal of chemical physics 76 (1982) 637-649. [39] E. Hairer, C. Lubich, G. Wanner, "Geometric numerical integration illustrated by the Störmer–Verlet method." Acta numerica 12 (2003) 399-450. [40] J. Tersoff, "Empirical interatomic potential for silicon with improved elastic properties." Physical Review B 38 (1988) 9902. [41] J. Tersoff, "Empirical interatomic potential for carbon, with applications to amorphous carbon." Physical Review Letters 61 (1988) 2879. [42] Y. Guo, W. Guo, "Mechanical and electrostatic properties of carbon nanotubes under tensile loading and electric field." Journal of physics D: Applied physics 36 (2003) 805. | ||
|
آمار تعداد مشاهده مقاله: 259 تعداد دریافت فایل اصل مقاله: 192 |
||