EventsMOL2NET'21, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 7th ed.
Published
This submission belongs to the session 07. NICE.XSM-07: North-Ibero-America Congress on Exp. & Simul. Methods, Valencia, Spain-Miami, USA, 2021 of the event MOL2NET'21, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 7th ed.
Published date
17 Nov, 2021
Academic Editor
author-avatarHumbert G. Díaz
Citation
Nataliia Atamas, D. A. Gavryushenko, K. S. Yablochkova, M. M. Lazarenko, Model representation of diffusion near the triple point of argon, in Proceedings of MOL2NET'21, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 7th ed., 25 January–30 December 2021, MDPI: Basel, Switzerland, doi: 10.3390/mol2net-07-11819
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Model representation of diffusion near the triple point of argon

D. A. Gavryushenko 2
K. S. Yablochkova 3
M. M. Lazarenko 3
1. BOKU University, Ukraine
2. National Taras Shevchenko University of Kyiv
3. National Taras Shevchenko University of Kyiv
Abstract

We present a systematic study of the effect of temperature and pressure on the microscopic dynamics of argon near the triple point. We also provide a detailed description of the argon diffusion model and discuss the time-dependent dynamics of argon, as well the relaxation processes in the temperature and pressure range near the argon’s triple point. The main goal of this work is to develop a method for determining the P-T parameters on the coexistence curve, for which there is a transition from a mixture ("solid (glass)- dense liquid" )→ ( "dense liquid" → "liquid") → ("liquid" -gas). We present and compare the results of a dynamic analysis of the system in various states obtained using several approaches.

Keywords
argon
triplet point
diffusion model
MD simulation
Manuscript

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