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Access Type

WSU Access

Date of Award

January 2023

Degree Type

Thesis

Degree Name

M.S.

Department

Materials Engineering

First Advisor

Jeffrey Potoff

Abstract

The Vapor-liquid coexistence properties of 1,1,1,2-tetrafluoroethane (R134a) refrigerant are predicted using Gibbs Ensemble Monte Carlo (GEMC) simulations. Saturated liquid and vapor densities, vapor pressures and heats of vaporization are reproduced to within an average 4.4% of experiment. The PVT behavior of R134a is calculated with MonteCarlo and molecular dynamics simulations in the isobaric-isothermal ensemble over a wide range of temperatures and pressures. Densities were predicted to within 0.8% of experiment. Comparison of the predictions of Monte Carlo simulations, performed with GOMC, and molecular dynamics simulations performed with LAMMPS shows the predicted densities agree with a maximum deviation of 0.5%. After validation of the PVT behavior of the force field, self-diffusion coefficients and viscosities of R134a are predicted from molecular dynamics simulations simulations. Predicted viscosities are in good agreement with experimental data, with a maximum observed error of 17.4%. The melting point of R143a was determined using the Pseudo-Super Critical Path (PSCP) method, predicted Tmelt = 156.29 K, which is within 7.9% of experiment. Additional calculations were performed to determine the crystal unit cell parameters and melting point of 2,4 Dinitroanisole (DNAN) using the PSCP method, predicted Tmelt = 385.15K, which is within 4.34% of experiment.

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