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Jung, B.M., Batchelor, B., Park, J.Y., Abdel-Wahab, A.. (1393). Linear Free Energy Relationship Analysis of Chlorinated Hydrocarbons in Cement Slurries. , 8(3), 819-830. doi: 10.22059/ijer.2014.775
B.M. Jung; B. Batchelor; J.Y. Park; A. Abdel-Wahab. "Linear Free Energy Relationship Analysis of Chlorinated Hydrocarbons in Cement Slurries". , 8, 3, 1393, 819-830. doi: 10.22059/ijer.2014.775
Jung, B.M., Batchelor, B., Park, J.Y., Abdel-Wahab, A.. (1393). 'Linear Free Energy Relationship Analysis of Chlorinated Hydrocarbons in Cement Slurries', , 8(3), pp. 819-830. doi: 10.22059/ijer.2014.775
Jung, B.M., Batchelor, B., Park, J.Y., Abdel-Wahab, A.. Linear Free Energy Relationship Analysis of Chlorinated Hydrocarbons in Cement Slurries. , 1393; 8(3): 819-830. doi: 10.22059/ijer.2014.775

Linear Free Energy Relationship Analysis of Chlorinated Hydrocarbons in Cement Slurries

International Journal of Environmental Research
مقاله 31، دوره 8، شماره 3، مهر 2014، صفحه 819-830    اصل مقاله (830.22 K)
نوع مقاله: Original Research Paper
شناسه دیجیتال (DOI): 10.22059/ijer.2014.775
نویسندگان
B.M. Jung* 1؛ B. Batchelor2؛ J.Y. Park3؛ A. Abdel-Wahab1
1Chemical Engineering Program, Texas A&M University at Qatar, Doha, Qatar
2Department of Civil Engineering, Texas A&M University, College Station, Texas 77843-3136, USA
3Department of Civil Engineering, Hanyang University, 17 Haengdang-Dong, Seongdong-Gu, Seoul, 133-791, Republic of Korea
چکیده
The present study is to study linear free energy relationships (LFERs) for dechlorination rates
in cement/Fe(II) slurries of eight chlorinated hydrocarbons including carbon tetrachloride, chloroform produced from carbon tetrachloride, 1,1,1-trichloroethane, trichloroethylene produced from 1,1,2,2-tetrachloroethane, tetrachloroethylene, trichloroethylene, 1,1-dichloroethylene, and vinyl chloride, with six descriptor variables in pursuit of finding a reasonable descriptor showing the highest coefficient of determination (R2). Seventeen descriptors by various computational methods were screened into six descriptors. In addition, this study correlated logarithms of rate constants (log k) with multiple descriptors. The results have shown that the bond dissociation energy, overall free energy change of the one-electron transfer step, and lowest unoccupied molecular orbital energies calculated by ab initio methods with 6-31G* parameters were strongly correlated with the log k values of eight compounds by Fe(II) in cement slurries. The combinations of descriptors that had the highest correlation coefficient in multiple regression were one-electron reduction potential and gasphase homolytic-dissociation energy (E1 and DR-X), which two variables are commonly based on that a dissociative one-electron transfer is the initial and rate-limiting step in the reaction.
کلیدواژه‌ها
Reductive Dechlorination؛ Linear Free-Energy؛ Chlorinated Aliphatic Hydrocarbons؛ Degradative Solidification/Stabilization
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