﻿<?xml version="1.0" encoding="utf-8" ?>
<XML>
	<ISCJOURNAL>
		<YEAR>2023</YEAR>
		<VOL>5</VOL>
		<NO>16</NO>
		<MOSALSAL>16</MOSALSAL>
		<PAGE_NO/>6<PAGE_NO/>
		<ARTICLES>
			<DOI>10.61186/jcc.5.3.1</DOI>			
			<ARTICLE>
				<LANGUAGE_ID>1</LANGUAGE_ID>
				<TitleF/>
				<TitleE>The computational study of epoxy-based nanocomposites
					electromechanical performance under external force: Molecular
					dynamics approach</TitleE>				
				<ABSTRACTS>
					<ABSTRACT>
						<LANGUAGE_ID>1</LANGUAGE_ID>
						<CONTENT>Gauge factor is a measure of the sensitivity of a material's electrical performance to mechanical strain. This
							property of nanocomposites is important for their usage in various electromechanical applications. In current
							research, we introduce the electromechanical and gauge factor evolutions of epoxy-graphite/boron nitride (BN)
							nanocomposites. The molecular dynamics (MD) approach implemented for numerical analyzing of various modeled systems. 
							Computationally, the atomic interactions between particles inside structures described by UFF, and
							TERSOFF force-fields. After MD simulation settings done, various physical parameters such as temperature,
							potential energy, interaction energy and gauge factor reported to describe atomic behavior of designed nanocomposites.
							MD results predicted the physical stability of modeled systems at 300 K as initial temperature (after 10
							ns). Also, gauge factor of nanocomposites converged to 3.19 and 6.54 values by graphite and BN inserting to base
							matrix, respectively. These results indicated by changes nanoparticles type inside epoxy-based nanocomposites,
							the electromechanical performance of them can be manipulated in actual cases.</CONTENT>
					</ABSTRACT>
				</ABSTRACTS>
				<PAGES>
					<PAGE>
						<FPAGE>153</FPAGE>
						<TPAGE>158</TPAGE>
					</PAGE>
				</PAGES>
				<AUTHORS>
					<AUTHOR>
						<Name/>
						<MidName/>
						<Family/>
						<NameE>Peyman</NameE>
						<MidNameE/>
						<FamilyE>Torkian</FamilyE>
						<Organizations>
							<Organization>Department of Mechanical Enigineering, Babol Noshirvani University of Technology</Organization>
						</Organizations>
						<Countries>
							<Country>Iran</Country>
						</Countries>
						<EMAILS>
							<Email>peymant69@yahoo.com</Email>
						</EMAILS>
					</AUTHOR>
					<AUTHOR>
						<Name/>
						<MidName/>
						<Family/>
						<NameE>Hamid</NameE>
						<MidNameE/>
						<FamilyE>Baseri</FamilyE>
						<Organizations>
							<Organization>Department of Mechanical Enigineering, Babol Noshirvani University of Technology</Organization>
						</Organizations>
						<Countries>
							<Country>Iran</Country>
						</Countries>
						<EMAILS>
							<Email>info@jourcc.com</Email>
						</EMAILS>					
				</AUTHOR>
				</AUTHORS>
				<KEYWORDS>
					<KEYWORD>
						<KeyText>Gauge factor</KeyText>
					</KEYWORD>
					<KEYWORD>
						<KeyText>Graphite</KeyText>
					</KEYWORD>
					<KEYWORD>
						<KeyText>Boron nitride</KeyText>
					</KEYWORD>
					<KEYWORD>
						<KeyText>Nanocomposite</KeyText>
					</KEYWORD>
					<KEYWORD>
						<KeyText>Molecular dynamics</KeyText>
					</KEYWORD>
				<KEYWORD>
					<KeyText>Atomic modeling</KeyText>
				</KEYWORD>
				</KEYWORDS>
				<PDFFileName>Article1.pdf</PDFFileName>
				<REFRENCES>
					<REFRENCE>
						<REF>[1]  T.G.  Beckwith,  N.L.  Buck,  R.  angoni,  Mechanical  measurements,  Addi-son-Wesley New York1982.##[2] J. Bryzek, S. Roundy, B. Bircumshaw, C. Chung, K. Castellino, J.R. Stetter, M. Vestel, Marvelous MEMS, IEEE Circuits and Devices Magazine 22(2) (2006) 8-28.##[3] W.J. Westerveld, S.M. Leinders, P.M. Muilwijk, J. Pozo, T.C.v.d. Dool, M.D. Verweij, M. Yousefi, H.P. Urbach, Characterization of Integrated Optical Strain Sensors Based on Silicon Waveguides, IEEE Journal of Selected Topics in Quan-tum Electronics 20(4) (2014) 101-110.##[4] J. Carr, J. Baqersad, C. Niezrecki, P. Avitabile, M. Slattery, Dynamic Stress–Strain on Turbine Blades Using Digital Image Correlation Techniques Part 2: Dynamic Measurements, in: R. Mayes, D. Rixen, D.T. Griffith, D. De Klerk, S. Chauhan, S.N. Voormeeren, M.S. Allen (Eds.) Topics in Experimental Dynamics Substructuring and Wind Turbine Dynamics, Volume 2, Springer New York, New York, NY, 2012, pp. 221-226.##[5] J. Carr, J. Baqersad, C. Niezrecki, P. Avitabile, M. Slattery, Dynamic Stress–Strain on Turbine Blade Using Digital Image Correlation Techniques Part 1: Stat-ic Load and Calibration, in: R. Mayes, D. Rixen, D.T. Griffith, D. De Klerk, S. Chauhan, S.N. Voormeeren, M.S. Allen (Eds.) Topics in Experimental Dynamics Substructuring and Wind Turbine Dynamics, Volume 2, Springer New York, New York, NY, 2012, pp. 215-220.##[6] J.D. Littell, Large Field Photogrammetry Techniques in Aircraft and Spacecraft Impact  Testing,  in:  T.  Proulx  (Ed.)  Dynamic  Behavior  of  Materials,  Volume  1,  Springer New York, New York, NY, 2011, pp. 55-67.##[7] M.C. Eble, F.I. Gonzalez, Deep-Ocean Bottom Pressure Measurements in the Northeast Pacific, Journal of Atmospheric and Oceanic Technology 8(2) (1991) 221-233.##[8] B.K.G. Theng, Formation and Properties of Clay-polymer Complexes, Elsevier Scientific Publishing Company 1979.##[9] Y. Lvov, B. Guo, R.F. Fakhrullin, Functional polymer composites with nano-clays, Royal Society of Chemistry 2016.##[10] A. Asgharinezhad, E. Niknam, A. Larimi, Simple synthesis of Fe3O4@Fe3S4Nanocomposites coated with polyindole-polythiophene for high-performance su-percapacitor, Journal of Composites and Compounds 5(14) (2023) 20-24.##[11] S. Mirzazadeh Khomambazari, P. Lokhande, S. Padervand, N.D. Zaulkiflee, M. Irandoost, S. Dubal, H. Sharifan, A review of recent progresses on nickel oxide/carbonous material composites as supercapacitor electrodes, Journal of Compos-ites and Compounds 4(13) (2022) 195-208.##[12] H. Meskher, F. Achi, H. Belkhalfa, Synthesis and Characterization of CuO@PANI composite: A new prospective material for electrochemical sensing, Journal of Composites and Compounds 4(13) (2022) 178-181.##[13] S. Askari, Z.A. Bozcheloei, Piezoelectric composites in neural tissue engi-neering:  material  and  fabrication  techniques,  Journal  of  Composites  and  Com-pounds 4(10) (2022) 37-46.##[14] P.M. Ajayan, L.S. Schadler, P.V. Braun, Nanocomposite Science and Tech-nology, Wiley 2003.##[15] Z. Tian, H. Hu, Y. Sun, A molecular dynamics study of effective thermal con-ductivity in nanocomposites, International Journal of Heat and Mass Transfer 61 (2013) 577-582.##[16] M. Birkholz, U. Albers, T. Jung, Nanocomposite layers of ceramic oxides and metals prepared by reactive gas-flow sputtering, Surface and Coatings Technology 179(2) (2004) 279-285.##[17] D. Janas, B. Liszka, Copper matrix nanocomposites based on carbon nano-tubes or graphene, Materials Chemistry Frontiers 2(1) (2018) 22-35.##[18] J.R. Garcia, D. O’Suilleabhain, H. Kaur, J.N. Coleman, A Simple Model Re-lating Gauge Factor to Filler Loading in Nanocomposite Strain Sensors, ACS Ap-plied Nano Materials 4(3) (2021) 2876-2886.##[19] X. Ren, A.K. Chaurasia, A.I. Oliva-Avilés, J.J. Ku-Herrera, G.D. Seidel, F. Avilés, Modeling of mesoscale dispersion effect on the piezoresistivity of carbon nanotube-polymer  nanocomposites  via  3D  computational  multiscale  microme-chanics methods, Smart Materials and Structures 24(6) (2015) 065031.##[20] D. An, J. Nourry, S. Gharavian, V.K. Thakur, I. Aria, I. Durazo-Cardenas, T. Khaleque, H. Yazdani Nezhad, Strain self-sensing tailoring in functionalised car-bon nanotubes/epoxy nanocomposites in response to electrical resistance change measurement,  (2020).##[21] B.J. Alder, T.E. Wainwright, Studies in Molecular Dynamics. I. General Meth-od, The Journal of Chemical Physics 31(2) (2004) 459-466.##[22] J.B. Gibson, A.N. Goland, M. Milgram, G.H. Vineyard, Dynamics of Radia-tion Damage, Physical Review 120(4) (1960) 1229-1253.##[23] A. Rahman, Correlations in the Motion of Atoms in Liquid Argon, Physical Review 136(2A) (1964) A405-A411.##[24] W.M. Brown, P. Wang, S.J. Plimpton, A.N. Tharrington, Implementing molec-ular dynamics on hybrid high performance computers – short range forces, Com-puter Physics Communications 182(4) (2011) 898-911.##[25] W.M. Brown, A. Kohlmeyer, S.J. Plimpton, A.N. Tharrington, Implementing molecular dynamics on hybrid high performance computers – Particle–particle particle-mesh, Computer Physics Communications 183(3) (2012) 449-459.##[26] S. Plimpton, Fast Parallel Algorithms for Short-Range Molecular Dynamics, Journal of Computational Physics 117(1) (1995) 1-19.##[27] L. Martínez, R. Andrade, E.G. Birgin, J.M. Martínez, PACKMOL: A package for building initial configurations for molecular dynamics simulations, Journal of Computational Chemistry 30(13) (2009) 2157-2164.##[28] M.D. Hanwell, D.E. Curtis, D.C. Lonie, T. Vandermeersch, E. Zurek, G.R. Hutchison,  Avogadro:  an  advanced  semantic  chemical  editor,  visualization,  and  analysis platform, Journal of Cheminformatics 4(1) (2012) 17.##[29] A.R. Leach, Molecular modelling: principles and applications, Pearson edu-cation 2001.##[30] A.K. Rappe, C.J. Casewit, K.S. Colwell, W.A. Goddard, III, W.M. Skiff, UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations, Journal of the American Chemical Society 114(25) (1992) 10024-10035.##[31] J. Tersoff, New empirical approach for the structure and energy of covalent systems, Physical Review B 37(12) (1988) 6991-7000.##[32] D.W. Brenner, Relationship between the embedded-atom method and Tersoff potentials, Physical Review Letters 63(9) (1989) 1022-1022.##[33] J.E. Lennard-Jones, Cohesion, Proceedings of the Physical Society 43(5) (1931) 461.##[34] R.A. Serway, J.W. Jewett, Physics for Scientists and Engineers (with Phys-icsNOW and InfoTrac), Brooks Cole Monterey, CA, 2003.##[35] P.A. Tipler, G. Mosca, Physics for scientists and engineers, Macmillan2007.##[36] D.C. Rapaport, R.L. Blumberg, S.R. McKay, W. Christian, The Art of Molec-ular Dynamics Simulation, Computer in Physics 10(5) (1996) 456-456.##[37] S. Nosé, A unified formulation of the constant temperature molecular dynam-ics methods, The Journal of Chemical Physics 81(1) (1984) 511-519.##[38] W.G. Hoover, Canonical dynamics: Equilibrium phase-space distributions, Physical Review A 31(3) (1985) 1695-1697.##[39] L. Verlet, Computer “Experiments” on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules, Physical Review 159(1) (1967) 98-103.##[40] W. Press, S. Teukolsky, W. Vetterling, B. Flannery, Section 17.4. Second-order conservative equations, Numerical recipes: The art of scientific computing, 3rd ed., Cambridge University Press, New York  (2007).##[41] E. Hairer, C. Lubich, G. Wanner, Geometric numerical integration illustrated by the Störmer–Verlet method, Acta Numerica 12 (2003) 399-450.##[42] W. Mai, P. Li, H. Bao, X. Li, L. Jiang, J. Hu, D.H. Werner, Prism-Based DGTD With a Simplified Periodic Boundary Condition to Analyze FSS With D2n Symmetry in a Rectangular Array Under Normal Incidence, IEEE Antennas and Wireless Propagation Letters 18(4) (2019) 771-775.##[43] R.E. Dinnebier, S.J. Billinge, Powder diffraction: theory and practice, Royal society of chemistry 2008.##[44] L. Zhao, M.K.M. Nasution, M. Hekmatifar, R. Sabetvand, P. Kamenskov, D. Toghraie, A.a. Alizadeh, T.G. Iran, The improvement of mechanical properties of  conventional  concretes  using  carbon  nanoparticles  using  molecular  dynamics  simulation, Scientific Reports 11(1) (2021) 20265.</REF>
					</REFRENCE>
				</REFRENCES>
			</ARTICLE>
		</ARTICLES>
	</ISCJOURNAL>
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