Estimation of gas-phase heat capacities for hydrofluoroethers with two carbon atoms

Paul Blowers, Kyle Franklin Tetrault, Yirla Trujillo-Morehead

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

Density functional calculations at the B3LYP/6-31g* level of theory are used to predict gas-phase heat capacities as a function of temperature for the two-carbon hydrofluoroethers and dimethyl ether. We use equilibrium thermodynamic calculations to determine weighting factors for different rotameric forms to find an observable heat capacity estimate. Hindered rotor corrections were made to the partition functions for these weightings and for the heat capacity contributions for the modes where the harmonic oscillator approximation was inappropriate. We find close agreement with experimental values for the two hydrofluoroethers where heat capacities have been measured and good agreement over a wide temperature range for dimethyl ether. This agreement indicates that the heat capacities we report for the other seven species are accurate and would represent experimental data if it were available in the open literature. This work populates a needed database for the evaluation of these materials as heat transfer media in the temperature range from 100 to 3000 K.

Original languageEnglish (US)
Pages (from-to)6600-6604
Number of pages5
JournalIndustrial and Engineering Chemistry Research
Volume46
Issue number20
DOIs
StatePublished - Sep 26 2007

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heat capacity
Specific heat
Carbon
Gases
Atoms
carbon
gas
ether
Ethers
temperature
Temperature
Density functional theory
heat transfer
Rotors
thermodynamics
Thermodynamics
Heat transfer
dimethyl ether
calculation

ASJC Scopus subject areas

  • Polymers and Plastics
  • Environmental Science(all)
  • Chemical Engineering (miscellaneous)

Cite this

Estimation of gas-phase heat capacities for hydrofluoroethers with two carbon atoms. / Blowers, Paul; Tetrault, Kyle Franklin; Trujillo-Morehead, Yirla.

In: Industrial and Engineering Chemistry Research, Vol. 46, No. 20, 26.09.2007, p. 6600-6604.

Research output: Contribution to journalArticle

Blowers, Paul ; Tetrault, Kyle Franklin ; Trujillo-Morehead, Yirla. / Estimation of gas-phase heat capacities for hydrofluoroethers with two carbon atoms. In: Industrial and Engineering Chemistry Research. 2007 ; Vol. 46, No. 20. pp. 6600-6604.
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