Studi Dinamika Molekuler Pada Hidrat Hidrogen Tipe C0
DOI:
https://doi.org/10.26418/pf.v10i3.59399Abstract
Telah dilakukan pemodelan hidrat hidrogen tipe C0 menggunakan metode dinamika molekuler. Hidrat hidrogen adalah substansi material berstruktur es yang kisi-kisinya ditempati oleh molekul gas hidrogen. Model air TIP4P/Ice digunakan untuk mereplika molekul air sebagai substansi berstruktur es. Molekul gas hidrogen dimodelkan sebagai sebuah partikel tunggal yang berada di pusat massanya. Perbandingan jumlah molekul gas hidrogen dan molekul air pada sistem adalah 1:2. Ukuran sistem hidrat hidrogen C0 yang digunakan adalah 27,40 Å × 45,49 Å × 26,46 Å yang terdiri dari 2.688 atom. Syarat batas periodik digunakan pada simulasi ini untuk menghindari adanya efek permukaan pada sistem. Sistem hidrat hidrogen C0 disimulasi pada keadaan suhu 210 K dan tekanan 4.934,616 atm. Simulasi dilakukan sebanyak 1,5×〖10〗^6 langkah dengan lebar setiap langkah adalah 1 fs. Sistem diamati dalam keadaan stabil selama simulasi. Koefisien difusi gas hidrogen pada hidrat hidrogen C0 pada simulasi ini adalah 5,8×〖10〗^(-7) cm^2/s.
Kata Kunci : Dinamika Molekuler, Hidrat C0, Koefisien Difusi, Model air TIP4P/Ice, Molekul gas hidrogen
References
Ganji, H. et al., Effect of different surfactants on methane hydrate formation rate, stability and storage capacity, Fuel, 86(3), pp. 434–441, 2007.
Okuchi, T. et al., Fast Molecular Transport in Hydrogen Hydrate by High-Pressure Diamond Anvil Cell NMR, Physical Review B, 75(14), p. 144104, 2007.
Efimchenko, V.S., et al.,New phase in the water–hydrogen system, Elsevier B.V. All rights reserved, 2011.
Smirnov, G.S. and Stegailov, V.V., Toward Determination of the New Hydrogen Hydrate Clathrate Structures, American Chemical Society Publication, 4, p. 560−3564, 2013.
Qian, Guang R., et al., Novel Hydrogen Hydrate Structures under Pressure, SCIENTIFIC REPORTS 4: 5606., 2014.
Amos, D.M. et al., A Chiral Gas−Hydrate Structure Common to the Carbon Dioxide− Water and Hydrogen−Water Systems, American Chemical Society Publication, 8, pp. 4295–4299, 2017.
Plimpton, S., Fast Parallel Algorithms for Short-Range Molecular Dynamics, Journal of Computational Physics, 117(1), pp. 1–19, 1995.
Matsumoto, M., Yagasaki, T. and Tanaka, H., GenIce: Hydrogen-Disordered Ice Generator, Journal of Computational Chemistry, 39(1), pp. 61–64, 2018.
Momma, K. and Fujio I., VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data, Journal of Applied Crystallography, ISSN 0021-8898, 2011.
Abascal, J. L. F., et al., A Potential Model for the Study of Ices and Amorphous Water: TIP4P/ Ice’. J. Chem. Phys., 122, 234511, 2005.
Ryckaert, J.-P., Ciccotti, G. and Berendsen, H.J.C., Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes, Journal of Computational Physics, 23(3), pp. 327–341, 1977.
Wungguli, D., B. P. Silalahi, dan S. Guritman, Metode Steepest Descent dengan Ukuran Langkah Baru untuk Pengoptimuman Nirkendala, JMA, Vol. 14 NO. 1, 1-10, 2015.
Jamilah, Syarifah Intan, Studi Dinamika Molekul Terhadap Hidrat Metana Tipe MH-IV, PRISMA FISIKA, Vol.9, NO. 3, 2021.
Downloads
Published
Issue
Section
License
Copyright Notice using Creative Commons License for an Online Journal
The online journal Prisma Fisika operates under a Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License (CC BY-NC-SA 4.0). This copyright notice serves to inform authors, readers, and users of the terms and conditions regarding the use and distribution of the journal's content. By submitting or accessing the content, you agree to the following:
1. Content License:
a. All articles, images, and supplementary materials published in Prisma Fisika are licensed under the Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License.
b. This license permits users to copy, distribute, and adapt the content for non-commercial purposes, provided appropriate credit is given to the original authors and the journal.
c. If you remix, transform, or build upon the content, you must distribute your contributions under the same license as the original.
2. Attribution:
a. When using or sharing content from Prisma Fisika, you must properly attribute the original authors and the journal.
b. Include the title of the article, the names of all authors, Prisma Fisika, the year of publication, the volume/issue number, and the specific page numbers.
c. Provide a hyperlink to the original article on Prisma Fisika's website, if applicable.
3. Non-Commercial Use:
a. The content published in Prisma Fisika may not be used for commercial purposes without obtaining explicit permission from the copyright holders.
b. Commercial use includes, but is not limited to, reproduction or distribution of the content for financial gain, selling or licensing the content, or using the content in products or services that are sold or monetized.
4. ShareAlike:
a. If you adapt or remix the content from Prisma Fisika, you must distribute your derivative work under the same Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License.
b. This provision ensures that any modifications, adaptations, or remixes of the content maintain the same open licensing framework.
5. Disclaimer:
a. The views expressed in articles published in Prisma Fisika are solely those of the authors and do not necessarily reflect the opinions or policies of the journal, its editorial board, or affiliated institutions.
b. Prisma Fisika and its editors are not liable for any errors, omissions, or damages arising from the use or interpretation of the published content.
Please note that this Copyright Notice does not supersede any additional permissions or restrictions that may be granted by individual authors or copyright holders for their specific content within Prisma Fisika. For any questions or requests regarding the use of the journal's content, please contact the editorial team at prismafisika@physics.untan.ac.id.
By accessing or contributing to Prisma Fisika, you agree to comply with the terms of this Creative Commons license. Violation of these terms may result in legal consequences as governed by applicable copyright laws.
Date: 24-05-2023
Prisma Fisika
Email: prismafisika@physics.untan.ac.id
