Analysis of phase transition, structural and dynamical properties of R290 using molecular dynamics simulation
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DOI 10.1007/s12206-020-0924-7
Journal of Mechanical Science and Technology 34 (10) 2020 Original Article DOI 10.1007/s12206-020-0924-7 Keywords: · Dynamical property · Molecular dynamics simulation · Phase transition rate · R290 · Structural analysis
Correspondence to: Ji Hwan Jeong [email protected]
Citation: Alam, M. S., Jeong, J. H. (2020). Analysis of phase transition, structural and dynamical properties of R290 using molecular dynamics simulation. Journal of Mechanical Science and Technology 34 (10) (2020) ?~?. http://doi.org/10.1007/s12206-020-0924-7
Received February 11th, 2020 Revised
August 2nd, 2020
Accepted August 3rd, 2020 † Recommended by Editor Yong Tae Kang
© The Korean Society of Mechanical Engineers and Springer-Verlag GmbH Germany, part of Springer Nature 2020
Analysis of phase transition, structural and dynamical properties of R290 using molecular dynamics simulation Md. Sarwar Alam1 and Ji Hwan Jeong2 1
2
Department of Mathematics, Jagannath University, Dhaka-1100, Bangladesh, School of Mechanical Engineering, Pusan National University, Busan 46241, Korea
Abstract
Propane (R290), a hydrocarbon refrigerant, is an excellent choice of cooling fluids for use in refrigeration and air conditioning systems considering the environmental point of view and system performance. The phase transition phenomenon and structural and dynamic properties of R290 were analyzed through a molecular dynamics (MD) simulation. The densities, isobaric heat capacities and viscosities were computed and the variations of density, volume, potential energy and the nucleation process were examined to investigate the effects of condensation temperature on the phase transition rate. The mean square displacement and velocity autocorrelation function for different temperatures were simulated for dynamical analysis. Radial distribution functions were investigated to get insight into the structural analysis at the atomic level. Shear viscosity and isobaric heat capacity obtained by the present simulation showed a good agreement with the REFPROP data. The structural analysis revealed that the phase transition of R290 did not affect its intramolecular structure.
1. Introduction The use of chlorofluorocarbon (CFC) refrigerants was banned after it became known that CFC refrigerants have ozone depletion potential (ODP). Because hydrofluorocarbon (HFC) refrigerants, which have been used as an alternative, also have high global warming potential (GWP), efforts have been made to suppress their use. In 2016, approximately two-hundred countries signed the Kigali Amendment, which clearly outlined a phase-out schedule of HFCs for each country. In this regard, hydrocarbons (HCs) and hydrofluoroolefin (HFOs) have been recommended as next generation refrigerants due to zero ODP and low GWP [1]. In particular, propane (C3H8), a popular hydrocarbon, was named as R290 or HC-290 and recommended as a potential candidate refrigerant because it has good thermodynamic properties, improved heat transfer performance [2], reduced compressor disc
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