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

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

Research output: Journal PublicationArticlepeer-review

4 Citations (Scopus)


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. This journal is

Original languageEnglish
Pages (from-to)15708-15713
Number of pages6
JournalPhysical Chemistry Chemical Physics
Issue number34
Publication statusPublished - 14 Sept 2011
Externally publishedYes

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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