Theoretical and Natural Science
- The Open Access Proceedings Series for Conferences
Theoretical and Natural Science
Vol. 18, 08 December 2023
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Analyze molecular interaction for mixture of argon and particles with different sizes
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Abstract
This article elaborates on molecular dynamics simulation, which is a technology that supports us in analyzing the structure and dynamics of materials and their properties at a microscopic level. In this article, the molecular dynamics simulation develops on Lennard-Jones potential. The simulation is based on the fundamental understanding between Argon-Argon molecules. The application for running molecular dynamics simulation is Moldy. The Argon particles’ size is changed by altering van der Waals radius from Lennard-Jones potential parameters, and the mixture of Argon and different sizes’ particles will be simulated by Moldy. The average potential energy is collected and compared. It discusses how the size of particles affect the average potential energy. Moreover, the trend of potential energy respects to timesteps for each molecule is depicted and compared graphicly by Gnuplot. It discusses how the potential energy changes according to timesteps for different sizes’ particles. In the end, the result is collected and summarized. It discovers that potential energy increases slowly when particles’ sizes increase, and the potential energy decreases significantly when particles’ sizes decrease. In addition, it founds out that molecules with different sizes have a noticeable change initially. Oddly, there is no observation of significant changes in the potential energy of the original molecule. Moreover, the initial decrease for molecules that increase in size is not as significant as that for molecules that decrease in size.
Keywords
Moldy, Molecular Simulation, Argon-Argon, Lennard-Jones Potential, Gnuplot
References
1. Landman, U. (1988). Molecular dynamics simulations in material science and condensed matter physics. Springer Proceedings in Physics, 108-123. doi:10.1007/978-3-642-93400-1_12
2. Wang, X., Ramírez-Hinestrosa, S., Dobnikar, J., & Frenkel, D. (2020). The Lennard-Jones Potential: When (not) to use it. Physical Chemistry Chemical Physics, 22(19), 10624-10633. doi:10.1039/c9cp05445f
3. Libretexts. (2022, August 09). Lennard-Jones potential. Retrieved August 18, 2022, from https://chem.libretexts.org/Bookshelves/Physical_and_Theoretical_Chemistry_Textbook_Maps/Supplemental_Modules_(Physical_and_Theoretical_Chemistry)/Physical_Properties_of_Matter/Atomic_and_Molecular_Properties/Intermolecular_Forces/Specific_Interactions/Lennard-Jones_Potential#:~:text=Proposed%20by%20Sir%20John%20Edward,on%20their%20distance%20of%20separation.
4. Generalic, E. (2022, June 29). Croatian-English Chemistry Dictionary & Glossary. Retrieved August 18, 2022, from https://glossary.periodni.com/glossary.php?en=Lennard-Jones%2Bpotential
5. Refson, K. (2000). Moldy: A portable molecular dynamics simulation program for serial and Parallel Computers. Computer Physics Communications, 126(3), 310-329. doi:10.1016/s0010-4655(99)00496-8
6. Gnuplot homepage. (2022, July). Retrieved August 22, 2022, from http://www.gnuplot.info/
Data Availability
The datasets used and/or analyzed during the current study will be available from the authors upon reasonable request.
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- Volume Title
- Proceedings of the 2nd International Conference on Computing Innovation and Applied Physics
- ISBN (Print)
- 978-1-83558-201-5
- ISBN (Online)
- 978-1-83558-202-2
- Published Date
- 08 December 2023
- Series
- Theoretical and Natural Science
- ISSN (Print)
- 2753-8818
- ISSN (Online)
- 2753-8826
- DOI
- 10.54254/2753-8818/18/20230290
- Copyright
- 08 December 2023
- Open Access
- This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited