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Analysis of phase transition, structural and dynamical properties of R290 using molecular dynamics simulation

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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.

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Abbreviations

c p :

Specific heat capacity [kcal mol−1 K−1]

m :

Mass of molecule [g mol−1]

P :

Pressure [MPa]

T :

Temperature [K]

t :

Simulation time [ns]

t pt :

Time of phase transition [ns]

ρ :

Density [g cm−3]

η :

Shear viscosity [m Pa s]

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Acknowledgments

This work was supported by the Korea Institute of Energy Technology Evaluation and Planning (KETEP) grant funded by the Korea government (MOTIE) (20184010201660) and the Nuclear R&D Program (2017M2A8A5015144) funded by Ministry of Science and ICT.

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Correspondence to Ji Hwan Jeong.

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Ji Hwan Jeong is a Professor of the School of Mechanical Engineering at Pusan National University in Busan, Korea. He received his bachelor’s degree in nuclear engineering from Seoul National University in 1988 and his master’s degree and Ph.D. in nuclear engineering from KAIST in 1990 and 1995, respectively. His research interests include heat transfer augmentation, heat exchangers, heat pump, and nuclear thermal hydraulics.

Md. Sarwar Alam is an Associate Professor of the Department of Mathematics at Jagannath University in Dhaka, Bangladesh. He received his Bachelor’s degree and Master’s degree in Mathematics from Dhaka University in 1998 and 2000, respectively. He received his Ph.D. in Applied Mathematics from Bangladesh University of Engineering and Technology. He was a Postdoctor in the School of Mechanical Engineering at Pusan National University in Busan, Korea. His research interests include MD simulations, thermodynamic properties and condensations process of working fluids.

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Alam, M.S., Jeong, J.H. Analysis of phase transition, structural and dynamical properties of R290 using molecular dynamics simulation. J Mech Sci Technol 34, 4345–4353 (2020). https://doi.org/10.1007/s12206-020-0924-7

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  • DOI: https://doi.org/10.1007/s12206-020-0924-7

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