Molecular Dynamics Method for Supercritical CO₂ Heat Transfer: A Review

This paper reviews molecular dynamics (MD) concepts on heat transfer analysis of supercritical CO₂, 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 CO₂ 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 CO₂ 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 CO₂ for process feasibility of developed technology.