Molecular Dynamics Method for Supercritical CO 2 Heat Transfer: A Review

Lin Chen (), Yizhi Zhang, Karim Ragui, Chaofeng Hou, Jinguang Zang and Yanping Huang
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Lin Chen: Institute of Engineering Thermophysics, Chinese Academy of Sciences, Beijing 100190, China
Yizhi Zhang: Institute of Engineering Thermophysics, Chinese Academy of Sciences, Beijing 100190, China
Karim Ragui: Institute of Engineering Thermophysics, Chinese Academy of Sciences, Beijing 100190, China
Chaofeng Hou: Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, China
Jinguang Zang: CNNC Key Laboratory on Nuclear Reactor Thermal Hydraulics Technology, Nuclear Power Institute of China, Chengdu 610213, China
Yanping Huang: CNNC Key Laboratory on Nuclear Reactor Thermal Hydraulics Technology, Nuclear Power Institute of China, Chengdu 610213, China

Energies, 2023, vol. 16, issue 6, 1-28

Abstract: This paper reviews molecular dynamics (MD) concepts on heat transfer analysis of supercritical CO 2 , and highlights the major parameters that can affect the accuracy of respective thermal coefficients. Subsequently, the prime aspects of construction, transfer identification, and thermal performance are organized according to their challenges and prospective solutions associated with the mutability of supercritical CO 2 properties. Likewise, the characteristics of bound force field schemes and thermal relaxation approaches are discussed on a case-by-case basis. Both convective and diffusive states of trans- and supercritical CO 2 are debated, given their magnitude effects on molecular interactions. Following the scarcity of literature on similar enquiries, this paper recommended a future series of studies on molecular dynamics models in a large region of supercriticality and phase-interactions for coupled heat and mass transfer systems. This review recognizes that the foremost undertaking is to ascertain the thermo-hydraulic identity of supercritical CO 2 for process feasibility of developed technology.

Keywords: molecular dynamics; supercritical CO 2 heat transfer; force field; critical review; applied energy (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2023
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