Structural parameters of 22 halogen phenols were computed at four levels using Hartree-Fock and DFT methods. Based on the experimental data of the acute toxicity to Tetrahymena pyriformis （-lgEC_50）, three-parameter...Structural parameters of 22 halogen phenols were computed at four levels using Hartree-Fock and DFT methods. Based on the experimental data of the acute toxicity to Tetrahymena pyriformis （-lgEC_50）, three-parameter （energy of the lowest unoccupied molecular orbital （E_LUMO）, the molecular volume （V）, and the lowest negative charge （Q_min）） dependent equations were developed using structural parameters as theoretical descriptors. Especially, -lgEC_50dependent equation calculated at the B3LYP/6-31G^＊＊ level is more advantageous than the others in view of their correlation and predictive abilities. This dependent equation was validated by variance inflation factors （VIF） and t-test methods. Upon comparison, the predictive abilities of our work are all more advantageous than those calculated from the semi-empirical PM3 method.展开更多
Coal combustion and mercury pollution are closely linked, and this relationship is particularly relevant in China, the world＇s largest coal consumer. This paper begins with a summary of recent China-specific studies ...Coal combustion and mercury pollution are closely linked, and this relationship is particularly relevant in China, the world＇s largest coal consumer. This paper begins with a summary of recent China-specific studies on mercury removal by air pollution control technologies and then provides an economic analysis of mercury abatement from these emission control technologies at coal-fired power plants in China. This includes a cost-effectiveness analysis at the enterprise and sector level in China using 2010 as a baseline and projecting out to 2020 and2030. Of the control technologies evaluated, the most cost-effective is a fabric filter installed upstream of the wet flue gas desulfurization system（FF ＋ WFGD）. Halogen injection（HI） is also a cost-effective mercury-specific control strategy, although it has not yet reached commercial maturity. The sector-level analysis shows that 193 tons of mercury was removed in 2010 in China＇s coal-fired power sector, with annualized mercury emission control costs of 2.7 billion Chinese Yuan. Under a projected 2030 Emission Control（EC） scenario with stringent mercury limits compared to Business As Usual（BAU） scenario, the increase of selective catalytic reduction systems（SCR） and the use of HI could contribute to 39 tons of mercury removal at a cost of 3.8 billion CNY. The economic analysis presented in this paper offers insights on air pollution control technologies and practices for enhancing atmospheric mercury control that can aid decision-making in policy design and private-sector investments.展开更多
Cross-linked poly（diallyldimethylammonium chloride） and its derivative copolymers were synthesized and used as phase transfer catalyst in the nucleophilic substitution reaction especially halogen exchange reactions....Cross-linked poly（diallyldimethylammonium chloride） and its derivative copolymers were synthesized and used as phase transfer catalyst in the nucleophilic substitution reaction especially halogen exchange reactions.In addition,the effect of hydrophilic-hydrophobic character of the polymers in the nucleophilic reactions was investigated.展开更多
The effects of ferric ion, pH, and bromide on the formation and distribution of disinfection byproducts （DBPs） during chlorination were studied. Two raw water samples from Huangpu River and Yangtze River, two typica...The effects of ferric ion, pH, and bromide on the formation and distribution of disinfection byproducts （DBPs） during chlorination were studied. Two raw water samples from Huangpu River and Yangtze River, two typical drinking water sources of Shanghai, were used for the investigation. Compared with the samples from Huangpu River, the raw water samples from Yangtze River had lower content of total organic carbon （TOC） and ferric ions, but higher bromide concentrations. Under controlled chlorination conditions, four trihalomethanes （THMs）, nine haloacetic acids （HAAs）, total organic halogen （TOX） and its halogen species fractions, including total organic chlorine （TOC1） and total organic bromide （TOBr）, were determined. The results showed that co-existent ferric and bromide ions significantly promoted the formation of total THMs and HAAs for both raw water samples. Higher concentration of bromide ions significantly changed the speciation of the formed THMs and HAAs. There was an obvious shift to brominated species, which might result in a more adverse influence on the safety of drinking water. The results also indicated that high levels of bromide ions in raw water samples produced higher percentages of unknown TOBr.展开更多
A pseudorotaxane and its polypseudorotaxanes formed between pillar[5]arene moieties and noctylpyrazinium cations as novel fluorescent sensors for the selective detection of halogen ions were reported.A collapse of the...A pseudorotaxane and its polypseudorotaxanes formed between pillar[5]arene moieties and noctylpyrazinium cations as novel fluorescent sensors for the selective detection of halogen ions were reported.A collapse of these pillar[5]arene-based pseudorotaxanes and polypseudorotaxanes occurred upon the addition of Cl,Br,and I（tetrabutylammonium salts）,respectively,leading to their fluorescence recovery.The fluorescence enhancement of the pseudorotaxane and the polypseudorotaxanes increases in the order of I展开更多
基金support by the Natural Science Foundation of University, Anhui Province (No. 2006KJ156B)
文摘Structural parameters of 22 halogen phenols were computed at four levels using Hartree-Fock and DFT methods. Based on the experimental data of the acute toxicity to Tetrahymena pyriformis （-lgEC_50）, three-parameter （energy of the lowest unoccupied molecular orbital （E_LUMO）, the molecular volume （V）, and the lowest negative charge （Q_min）） dependent equations were developed using structural parameters as theoretical descriptors. Especially, -lgEC_50dependent equation calculated at the B3LYP/6-31G^＊＊ level is more advantageous than the others in view of their correlation and predictive abilities. This dependent equation was validated by variance inflation factors （VIF） and t-test methods. Upon comparison, the predictive abilities of our work are all more advantageous than those calculated from the semi-empirical PM3 method.
基金sponsored by the Major State Basic Research Development Program of China (973 Program) (No. 2013CB430001)the National Natural Science Foundation of China (No. 21307070)+1 种基金the MEP's Special Funds for Research on Public Welfares (201209015)the Sino-Norwegian cooperation project (SINOMER Ⅲ)
文摘Coal combustion and mercury pollution are closely linked, and this relationship is particularly relevant in China, the world＇s largest coal consumer. This paper begins with a summary of recent China-specific studies on mercury removal by air pollution control technologies and then provides an economic analysis of mercury abatement from these emission control technologies at coal-fired power plants in China. This includes a cost-effectiveness analysis at the enterprise and sector level in China using 2010 as a baseline and projecting out to 2020 and2030. Of the control technologies evaluated, the most cost-effective is a fabric filter installed upstream of the wet flue gas desulfurization system（FF ＋ WFGD）. Halogen injection（HI） is also a cost-effective mercury-specific control strategy, although it has not yet reached commercial maturity. The sector-level analysis shows that 193 tons of mercury was removed in 2010 in China＇s coal-fired power sector, with annualized mercury emission control costs of 2.7 billion Chinese Yuan. Under a projected 2030 Emission Control（EC） scenario with stringent mercury limits compared to Business As Usual（BAU） scenario, the increase of selective catalytic reduction systems（SCR） and the use of HI could contribute to 39 tons of mercury removal at a cost of 3.8 billion CNY. The economic analysis presented in this paper offers insights on air pollution control technologies and practices for enhancing atmospheric mercury control that can aid decision-making in policy design and private-sector investments.
文摘Cross-linked poly（diallyldimethylammonium chloride） and its derivative copolymers were synthesized and used as phase transfer catalyst in the nucleophilic substitution reaction especially halogen exchange reactions.In addition,the effect of hydrophilic-hydrophobic character of the polymers in the nucleophilic reactions was investigated.
基金supported by the National Mega-Project of Science and Technology of China (No.2008ZX07421-002)the National Eleventh Five-Year Pillar Program of Sciencethe Technology of China (No.2006BAJ04A07)
文摘The effects of ferric ion, pH, and bromide on the formation and distribution of disinfection byproducts （DBPs） during chlorination were studied. Two raw water samples from Huangpu River and Yangtze River, two typical drinking water sources of Shanghai, were used for the investigation. Compared with the samples from Huangpu River, the raw water samples from Yangtze River had lower content of total organic carbon （TOC） and ferric ions, but higher bromide concentrations. Under controlled chlorination conditions, four trihalomethanes （THMs）, nine haloacetic acids （HAAs）, total organic halogen （TOX） and its halogen species fractions, including total organic chlorine （TOC1） and total organic bromide （TOBr）, were determined. The results showed that co-existent ferric and bromide ions significantly promoted the formation of total THMs and HAAs for both raw water samples. Higher concentration of bromide ions significantly changed the speciation of the formed THMs and HAAs. There was an obvious shift to brominated species, which might result in a more adverse influence on the safety of drinking water. The results also indicated that high levels of bromide ions in raw water samples produced higher percentages of unknown TOBr.
基金the financial support of the National Natural Science Foundation of China (No. 21202083)Natural Science Foundation of Jiangsu (Nos. BK2011055, BK2011551)the China Postdoctoral Science Foundation (No. 2012M511717)
文摘A pseudorotaxane and its polypseudorotaxanes formed between pillar[5]arene moieties and noctylpyrazinium cations as novel fluorescent sensors for the selective detection of halogen ions were reported.A collapse of these pillar[5]arene-based pseudorotaxanes and polypseudorotaxanes occurred upon the addition of Cl,Br,and I（tetrabutylammonium salts）,respectively,leading to their fluorescence recovery.The fluorescence enhancement of the pseudorotaxane and the polypseudorotaxanes increases in the order of I
