TY - JOUR
T1 - 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
AU - Shibata, Etsuro
AU - Yamamoto, Satoru
AU - Koyo, Hirotaka
AU - Ikeda, Takashi
AU - Kasai, Eiki
AU - Maeda, Masafumi
AU - Nakamura, Takashi
N1 - Copyright:
Copyright 2017 Elsevier B.V., All rights reserved.
PY - 2001/12
Y1 - 2001/12
N2 - 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.
AB - 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.
KW - Density functional theory
KW - Differential scanning calorimeter
KW - Molecular orbital method
KW - Polychlorinated dibenzo-p-dioxins
KW - Polychlorinated dibenzofurans
KW - Thermodynamic function
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U2 - 10.2320/matertrans.42.2531
DO - 10.2320/matertrans.42.2531
M3 - Article
AN - SCOPUS:0035717263
VL - 42
SP - 2531
EP - 2536
JO - Materials Transactions
JF - Materials Transactions
SN - 1345-9678
IS - 12
ER -