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

doi:10.2320/matertrans.42.2531

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 journal › Article › peer-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 language	English
Pages (from-to)	2531-2536
Number of pages	6
Journal	Materials Transactions
Volume	42
Issue number	12
DOIs	https://doi.org/10.2320/matertrans.42.2531
Publication status	Published - 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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Shibata, E., Yamamoto, S., Koyo, H., Ikeda, T., Kasai, E., Maeda, M., & Nakamura, T. (2001). 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. Materials Transactions, 42(12), 2531-2536. https://doi.org/10.2320/matertrans.42.2531

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

In: Materials Transactions, Vol. 42, No. 12, 12.2001, p. 2531-2536.

Research output: Contribution to journal › Article › peer-review

Shibata, E, Yamamoto, S, Koyo, H, Ikeda, T, Kasai, E, Maeda, M & Nakamura, T 2001, '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', Materials Transactions, vol. 42, no. 12, pp. 2531-2536. https://doi.org/10.2320/matertrans.42.2531

Shibata, Etsuro ; Yamamoto, Satoru ; Koyo, Hirotaka ; Ikeda, Takashi ; Kasai, Eiki ; Maeda, Masafumi ; Nakamura, Takashi. / 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. In: Materials Transactions. 2001 ; Vol. 42, No. 12. pp. 2531-2536.

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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.",

keywords = "Density functional theory, Differential scanning calorimeter, Molecular orbital method, Polychlorinated dibenzo-p-dioxins, Polychlorinated dibenzofurans, Thermodynamic function",

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AU - Shibata, Etsuro

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AU - Koyo, Hirotaka

AU - Ikeda, Takashi

AU - Kasai, Eiki

AU - Maeda, Masafumi

AU - Nakamura, Takashi

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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

Abstract

Keywords

ASJC Scopus subject areas

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