Measurement of thermodynamic functions of solid phase for DD, DF, OCDD and OCDF, and estimation of thermodynamic functions of gas phase for PCDD/Fs using molecular orbital method with density functional theory

Etsuro Shibata, Satoru Yamamoto, Hirotaka Koyo, Takashi Ikeda, Eiki Kasai, Masafumi Maeda, Takashi Nakamura

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

Abstract

In this study, heat capacities of solid phase, melting points and enthalpies of fusion for DD, DF, OCDD and OCDF were measured by a modulated differential scanning calorimeter. Thermodynamic functions of gas phase such as heat capacity, entropy and standard enthalpy of formation for PCDD/Fs were calculated by the molecular orbital method with density functional theory, which is viewed as the one of the most accurate methods at present. The temperature dependences of enthalpies of formation for DD, DF, OCDD and OCDF can be estimated in the range from the solid phase to the gas phase using the data obtained in this study and reference data.

Original languageEnglish
Pages (from-to)2531-2536
Number of pages6
JournalMaterials Transactions
Volume42
Issue number12
DOIs
Publication statusPublished - 2001 Dec

Keywords

  • Density functional theory
  • Differential scanning calorimeter
  • Molecular orbital method
  • Polychlorinated dibenzo-p-dioxins
  • Polychlorinated dibenzofurans
  • Thermodynamic function

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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