Collect. Czech. Chem. Commun. 2010, 75, 383-391
Published online 2010-04-01 10:35:56

Refrigeration cycle design for refrigerant mixtures by molecular simulation

William R. Smitha,*, Magda Francováa,b, Marian Kowalskia and Ivo Nezbedab,c

a Faculty of Science, University of Ontario, Institute of Technology, Oshawa, ON, L1H 7K4, Canada
b Faculty of Science, J. E. Purkinje University, 400 96 Ústí nad Labem, Czech Republic
c E. Hála Laboratory of Thermodynamics, Institute of Chemical Process Fundamentals, Academy of Sciences of the Czech Republic, 165 02 Prague 6-Suchdol, Czech Republic


We describe a molecular simulation methodology to calculate the properties of a vapor-compression refrigeration cycle and its Coefficient of Performance, in the case when the refrigerant is a mixture. The methodology requires only a molecular force-field model for each refrigerant pure component and, for improved accuracy, an expression for the vapor pressure of each pure component as a function of temperature. Both may be constructed by means of theoretical approaches in combination with minimal amounts of experimental data, and the latter may also be estimated by empirical formulae with reasonable accuracy. The approach involves a combination of several available molecular-level computer simulation techniques for the individual processes of the cycle. This work extends our earlier study to cases when the refrigerant is a pure fluid. The mixture refrigerant simulations entail the calculation of bubble- and dew-point curves for the refrigerant mixtures, and we propose a new approach for dew-point calculations via molecular simulation. We compare results for a test case with those obtained from the Equation-of-State model used in the standard REFPROP software and with experimental data for a commercially available refrigerant mixture of R32 (CH2F2) and R143a (CH2FCF3).

Keywords: Refrigerants; Molecular simulations; Vapor-liquid equilibrium; Dew point; Refrigeration cycle; Thermodynamics.

References: 14 live references.