Molecular Dynamics Simulation on Microscopic Characteristics of Carbon Dioxide in Trans-Critical Progress

Tang Jia; Huang Yanping; Wang Junfeng; Zang Jinguang; Liu Guangxu; Liu Ruilong

doi:10.13832/j.jnpe.2021.04.0014

Volume 42 Issue 4

Aug. 2021

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Tang Jia, Huang Yanping, Wang Junfeng, Zang Jinguang, Liu Guangxu, Liu Ruilong. Molecular Dynamics Simulation on Microscopic Characteristics of Carbon Dioxide in Trans-Critical Progress[J]. Nuclear Power Engineering, 2021, 42(4): 14-20. doi: 10.13832/j.jnpe.2021.04.0014

Citation:

Tang Jia, Huang Yanping, Wang Junfeng, Zang Jinguang, Liu Guangxu, Liu Ruilong. Molecular Dynamics Simulation on Microscopic Characteristics of Carbon Dioxide in Trans-Critical Progress[J]. Nuclear Power Engineering, 2021, 42(4): 14-20. doi: 10.13832/j.jnpe.2021.04.0014

Citation:

Tang Jia, Huang Yanping, Wang Junfeng, Zang Jinguang, Liu Guangxu, Liu Ruilong. Molecular Dynamics Simulation on Microscopic Characteristics of Carbon Dioxide in Trans-Critical Progress[J]. Nuclear Power Engineering, 2021, 42(4): 14-20. doi: 10.13832/j.jnpe.2021.04.0014

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Molecular Dynamics Simulation on Microscopic Characteristics of Carbon Dioxide in Trans-Critical Progress

doi: 10.13832/j.jnpe.2021.04.0014

CNNC Key Laboratory on Nuclear Reactor Thermal Hydraulics Technology, Nuclear Power Institute of China, Chengdu, 610213, China

Received Date: 2020-05-10
Rev Recd Date: 2020-05-28
Publish Date: 2021-08-15

Abstract

Abstract

Molecular dynamics (MD) simulations was performed to analyze the microscopic characteristics of carbon dioxide in trans-critical progress. Radial distribution function (RDF) analysis exhibited that the short-range structure varied weakly near the critical point, which was mainly enhanced by the strong neighbor intermolecular interaction. The simulation results of the coordination number in first shell further show that the variation of short-range structure primarily lies in the number change of coordinated molecular; The gaseous CO₂ is still of an ordered structure in the short-range and of a disordered structure in the long-range; The static structure factor analysis showed the existence of medium/long-rang ordered structure. Disorder range was defined and its abrupt surge showed explicitly that the range of intermolecular interaction increased in the pseudo-critical region.
- Supercritical carbon dioxide,
- Trans-critical progress,
- Microscopic characteristics,
- Molecular dynamics

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References(19)

References

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