Thermodynamic function derivation of dioxin substances using semi-empirical molecular orbital theory

N. Saito, A. Fuwa

    研究成果: Conference contribution

    1 引用 (Scopus)

    抜粋

    In this investigation, respective thermodynamic parameters of heats of formation, standard entropy and specific heat capacity at constant pressure for PCDDs, PCDFs, Co-PCB and PCBs as well as polychlorinated-benzens and polychlorinated-phenols have been evaluated by quantum chemical calculation using a semi-empirical molecular orbital method with the PM3 Hamiltonian and statistical thermodynamic correlation. The values of heats of formation for the dioxin substances and their precursors are calculated in the range of ±200 kJ/mol. The tolerance analysis indicates that the maximum discrepancy with experimental values would be reasonably estimated to be ±28 kJ/mol. The values of standard entropy for these compounds would be in the range of + 270 to + 500 J/mol K, and the estimated discrepancy between the calculated experimental heats of formation would be in the range of + 1 to + 9 J/mol K.

    元の言語English
    ホスト出版物のタイトルProceedings of the TMS Fall Extraction and Processing Conference
    編集者I. Gaballah, J. Hager, R. Solozabal
    ページ2009-2018
    ページ数10
    3
    出版物ステータスPublished - 1999
    イベントGlobal Symposium on Recycling, Waste Treatment and Clean Technology (REWAS 1999) - San Sebastian
    継続期間: 1999 9 51999 9 9

    Other

    OtherGlobal Symposium on Recycling, Waste Treatment and Clean Technology (REWAS 1999)
    San Sebastian
    期間99/9/599/9/9

    ASJC Scopus subject areas

    • Filtration and Separation

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  • これを引用

    Saito, N., & Fuwa, A. (1999). Thermodynamic function derivation of dioxin substances using semi-empirical molecular orbital theory. : I. Gaballah, J. Hager, & R. Solozabal (版), Proceedings of the TMS Fall Extraction and Processing Conference (巻 3, pp. 2009-2018)