Molecular simulation of the binary mixture of 1–1–1–2–tetrafluoroethane and carbon dioxide

Literature Information

Publication Date 2011-07-29
DOI 10.1039/C1CP21419E
Impact Factor 3.676
Authors

Hainam Do, Richard J. Wheatley, Jonathan D. Hirst


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Abstract

The refrigerant 1–1–1–2–tetrafluoroethane (R134a) is being phased out in Europe from 2011. This requires the adoption of alternatives, and the mixture of R134a with carbon dioxide (CO2) is a promising candidate. However, limited experimental data currently stymie evaluation of its performance in industrial applications. In this paper, we employ atomistic force fields and the configurational-bias Monte Carlo technique to study the vapour–liquid equilibrium of this mixture. We also characterize the microscopic structure of the mixture, which is not readily available from experiments. At 272 K and 11.55 bar, the average coordination number of the first solvation shell of R134a is 11 and that of CO2 is eight. CO2 does not alter the structure of R134a, but its structure is slightly changed, due to the presence of R134a. All pair interactions are sensitive to pressure and are more structured at lower pressure. CO2 prefers to form clusters of two in the mixture and highly extended or percolating clusters are not found.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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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