Study of Lennard-Jones Potential at 300K between Carbon, Silver, Gold and Oxygen Atom

B. Koirala¹ , S.H. Dhobi² , P. Subedi³ , M. Gurung⁴ , N.K. Teemilsina⁵

Section:Research Paper, Product Type: Journal-Paper
Vol.10 , Issue.4 , pp.8-14, Aug-2022

Online published on Aug 31, 2022

Copyright © B. Koirala, S.H. Dhobi, P. Subedi, M. Gurung, N.K. Teemilsina . This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
 

View this paper at   Google Scholar | DPI Digital Library

XML View     PDF Download

How to Cite this Paper

Abstract :
The major goal of this study is to look at the Lennard-Jone’s Potential (LJP) of different atoms and molecules as they interact. For this, we develop a mathematical model and compute developed model using MATLAB to investigate the Lennard-Jones Potential direct correlation function (LJPDCF) of different atoms/molecules interactions. The carbon-carbon, carbon-oxygen, oxygen-oxygen, water-water molecule, silver-silver, gold-silver, gold-carbon, and silver-carbon interactions were studied for this article. As a result, we discovered that the silver-silver interaction has a maximum LJP of -133.75 kcal/mole at a distance 3.5 ? and a minimum potential of -2.08 kcal/mole at distance 3.8 ? for the carbon-carbon interaction. We discovered a maximum LJPDCF of 3 × 1020 in the silver-silver interaction at a distance of 3.8 ? and a minimum Lennard-Jones Potential direct correlation function of 0.25 × 1019 in the carbon-carbon and carbon-oxygen interactions at 300K at the same distance of 4 ?. This research could aid in the understanding of the interactions between the considered atom and other atoms in various fields of molecular physics, computational chemistry, molecular models, etc.

Key-Words / Index Term :
Direct Correlation, Lennard-Jones Potential, Interaction

References :
[1] S. Cheng, J.B. Lechman, S.J. Plimpton, G.S. Grest, “Evaporation of Lennard-Jones fluids,” The Journal of Chemical Physics, Vol. 134, Issue.224704, pp.1-2, 2011.
[2] N. Inui, “Layered structure of Lennard-Jones particle systems confined in a step-shaped gap,” AIP Advances, Vol. 9, Issue.075315, pp.1-9, 2019.
[3] A. Arkundato, F. Monado, S. Misto, Z. Suud, “Performance of the Fe-Ni-Cr steel alloy in high temperature molten liquid lead,” Journal of Physics: Conference Series, Vol. 1170, Issue. 012010, pp.1-7, 2019.
[4] M.O. Ake, T. Ooi, “Determination of Energy Parameters in Lennard-Jones Potentials from Second Virial Coefficients,” Progress of Theoretical Physics, Vol. 48, Issue. 6B, pp.2132-2135, 1972.
[5] H. Tabe, K. Kobayashi, H. Fujii, M. Watanabe, “Molecular dynamics study on characteristics of reflection and condensation molecules at vapor–liquid equilibrium state,” PLoS ONE, Vol. 16, Issue.3, pp.1-10, 2021.
[6] L. Zarkova, U. Hohm, “Effective (n-6) Lennard-Jones Potentials with Temperature-Dependent Parameters Introduced for Accurate Calculation of Equilibrium and Transport Properties of Ethene, Propene, Butene, and Cyclopropane,” Journal of Chemical & Engineering Data, Vol. 54, Issue.6, pp.1648–1655, 2009.
[7] P. Schwerdtfeger, A. Burrows, O. R. Smits, “The Lennard Jones Potential Revisited – Analytical Expressions for Vibrational Effects in Cubic and Hexagonal Close-Packed Lattices,” arXiv, pp.1-3, 2020
[8] A. Arkundato, Z. Suud, M. Abdullah, W. Sutrisno, “Molecular dynamic simulation on iron corrosion-reduction in high temperature molten lead-bismuth eutectic,” Turkish Journal of Physics, Vol. 37, pp.132 – 144, 2013.
[9] D.A. Dan, “Three Body Interactions of Rare Gas Solids Calculated Within the Einstein Model” " Master`s Thesis, University of Tennessee, United States, 2016.
[10] Y.Y. Yimer, K.C. Jha, M. Tsige, “Epitaxial Transfer through End-Group Coordination Modulates Odd-Even Effect in Alkanethiol Monolayer Assembly,” Electronic Supplementary Material (ESI) for Nanoscale, The Royal Society of Chemistry, 2014
[11] F.S. Teixeira, M.C. Salvadori, “Nucleation of gold nanoclusters in PMMA during energetic plasma deposition: A molecular dynamics and tfMC-Monte Carlo study,” Physica E: Low-dimensional Systems and Nanostructures, Vol. 112, pp.19–25, 2019.
[12] C. Louis, O. Pluchery, “Gold Nanoparticles for Physics, Chemistry and Biology,” Imperial College Press, London, 2012.
[13] V. Amendola, R. Pilot, M. Frasconi, O. M. Maragò, M. A. Iatì, “Surface plasmon resonance in gold nanoparticles: a review,” Journal of Physics Condense Matter, Vol. 29, Issue.20, pp.2-6, 2017.
[14] A.V. Verkhovtsev, Y. Erofeev, A.V. Solovyov, “Soft landing of metal clusters on graphite: a molecular dynamics study,” arXiv, pp.1-11, 2005.
[15] S.H. Dhobi, M.D.J. Rangrej, U. Patel, N.B. Shrestha, S.K. Sharma, “Maximum Time and Distance needed for Pair Production inside Atom, Analytical and Theoretical,” International Journal of Scientific Research in Physics and Applied Sciences, Vol. 8, Issue.1, pp.16-19, 2020.
[16] S.H. Dhobi, “Nature of Masses Formed During Pair Production Reaction,” International Journal of Scientific Research in Journal of Physics and Chemistry of Materials, Vol. 7, Issue.4, pp.1-4, 2020.
[17] S. H. Dhobi, S. K. Das, K. Yadav, “Klein Nishina Differential Equation for the Selection of Radiation Shielding Material (C, Al, Fe, and Zn) on the Basis of Attenuation and Cross sectional Area,” European Journal of Applied Physics, Vol.3, Issue.1, pp.30-34, 2021.
[18] S. Bharadwaja, “Molecular Dynamics Simulation of Si Binding ang Diffusion on Native and Thermal Silicon Oxide Surface,” University of Toledo, United States, 2012.
[19] C.Y. Maghfiroh, A. Arkundato, W. Maulina, “Parameters (?, ?) of Lennard-Jones for Fe, Ni, Pb for?, ?Parameters ( Potential and Cr based on Melting Point Values Using the Molecular Dynamics Method of the Lammps Program,” Journal of Physics: Conference Series, Vol. 1491, Issue.012022, pp.1-8, 2020.
[20] R.U. Mardiyah, A. Arkundato, E. Purwandari, “Energy Cohesive Calculation for Some Pure Metals Using the Lennard-Jones Potential in Lammps Molecular Dynamics,” Journal of Physics: Conference Series, Vol. 1491, Issue. 012020, pp.1-4, 2020.
[21] K. Kholmurodov, E. Dushanov, K. Yasuoka, H. Khalil, A. Galal, S. Ahmed, N. Sweilam, H. Moharram, “Molecular dynamics simulation of the interaction of ethanol-water mixture with a Pt surface,” Natural Science, Vol. 3, Issue.12, pp.1011-1021, 2011.
[22] M.M. Heyhat, M. Abbasi, A. Rajabpour, “Molecular dynamic simulation on the density of titanium dioxide and silver water-based nanofluids,” arXiv, pp.1-7, 2022.
[23] S. Ding, Y. Tian, Z. Jiang, X. He, “Molecular dynamics simulation of joining process of Ag-Au nanowires and mechanical properties of the hybrid nanojoint,” AIP Advances, Vol. 5, Issue. 057120, pp.1-3, 2015.
[24] F. Hirata, A. Kovalenko, “Description of a polar molecular liquidin a disordered microporous materialwith activating chemical groups by a replica RISM theory,” Condensed Matter Physics, Vol. 4, Issue.4, pp.643-678, 2001.
[25] M.A. Raeei, M.S.E. Daher, “Temperature dependence of the specifc volume of Lennard Jones potential and applying in case of polymers and other materials,” Polymer Bulletin, Springer-Verlag GmbH, Germany, pp.30-50, 2020.