Interfacial anomaly in low global warming potential refrigerant blends as predicted by molecular dynamics simulations

Literature Information

Publication Date 2019-09-19
DOI 10.1039/C9CP03231B
Impact Factor 3.676
Authors

Yuting Li, Wael A. Fouad


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Abstract

Understanding the phase behavior and accurately predicting the thermophysical, interfacial and transport properties of low global warming, fourth generation refrigerants is essential for designing and evaluating refrigeration cycle performances and determining the optimal refrigerant or blends for a selected application. In this paper, we have used molecular dynamics simulations to study the vapour–liquid interface of fourth generation refrigerants including 2,3,3,3-tetrafluoropropene (HFO-1234yf), trans-1,3,3,3-tetrafluoropropene (HFO-1234ze(E)), methylpropane (isobutane, HC-600a) and binary mixtures containing HFO-1234yf + HC-600a and HFO-1234ze(E) + HC-600a as new alternatives to third generation refrigerants. We provide predictions on their vapour–liquid equilibrium and interfacial properties (such as density profiles, interface thickness and surface tension) derived from the simulations. The results are compared to the experimental data, when available, and calculations made using the statistical associating fluid theory (SAFT). It is found that the mixtures of HFO-1234yf + HC-600a and HFO-1234ze(E) + HC-600a present azeotropic and aneotropic behavior. Molecular dynamics simulations corroborate the aneotrope already predicted by SAFT for these mixtures, highlighting the robustness of using molecular modeling techniques to investigate the performance of low GWP refrigerants and their blends as complementary tools to obtain the required data for the optimization of these systems. Insights into the molecular behavior at compositions before the aneotrope, at the aneotrope and after the aneotrope are provided based on radial distribution functions. It is shown that HC-600a and HFO molecules tend to stay closer to the same type of molecules and accumulate at different sides of the liquid region to act like pure components at the aneotropic composition.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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