The effects of acid deposition on pine forest ecosystems in Longli of Guizhou Province, southwestern China are studied using indoor experiments and model simulations. Indoor experiments are designed to explore the alu...The effects of acid deposition on pine forest ecosystems in Longli of Guizhou Province, southwestern China are studied using indoor experiments and model simulations. Indoor experiments are designed to explore the aluminum toxicity on pine seedlings, and the long-term soil acidification model （LTSAM） and a terrestrial biogeochemistry model （CENTURY） are used to simulate the influences of acid deposition on pine forest ecosystems. The indoor experiment results of aluminum toxicishow that aluminum ions in solution limit plant growth and acid deposition enhances this effect by facilitating the release of aluminum ions from the soil. Pine seedling bio- mass and root elongation decrease as the aluminum concentration increases. The results of model simulations show that the soil chemis- try varies significantly with different changes in acid deposition. When the acid deposition increases, the pH value in the soil solution decreases and the soil A13＋ concentration increases. The increased acid deposition also has negative impacts on the forest ecosystem, i.e., decreases plant biomass, net primary productivity （NPP） and net C02 uptake. As a result, the soil organic carbon （SOC） decreases be- cause of the limited supply of decomposition material. Thus acid deposition need be reduced to help protect the forest ecosystems.展开更多
In this study,the sources of potentially toxic elements(PTEs)from atmospheric deposition in the waters of Guizhou’s Caohai Lake were investigated in addition to the potential risks to human health.Moss bags were used...In this study,the sources of potentially toxic elements(PTEs)from atmospheric deposition in the waters of Guizhou’s Caohai Lake were investigated in addition to the potential risks to human health.Moss bags were used to enrich PTEs from atmospheric deposition,and eight monitoring sites that best represented geographic variation were established around Caohai Lake.Moss bags were collected and examined at every 3 months to identify spatiotemporal patterns of dry and wet atmospheric deposition of PTEs.Zn was the most abundant metal identified from deposition in Caohai(72.07%–95.94%),followed by Pb and Cd,while Hg was the least abundant(0.008%–0.354%).The contributions of wet deposition of PTEs were greater than those of dry deposition,and deposition during the heating season from December to April was greater than that between April to July.Hg was mainly derived from atmospheric dry deposition(65.38%–84.44%).Spatial distribution analysis indicated that atmospheric deposition was associated with the intensity of human activities and heating emissions.Exposure via hand-to-mouth contact accounted for over 99%of the total exposure risk although overall exposure was lower than threshold acceptable levels for carcinogenic and non-carcinogenic metals,indicating an overall lack of risk towards human health.Nevertheless,the health risk from atmospheric deposition of PTEs in Caohai Lake may be reduced by focusing on Zn,Pb,and Cd deposition in rainfall and minimizing the hazards associated with hand-to-mouth exposure to PTEs.展开更多
20 Quantum chemical parameters of chlorophenol compounds were fully optimized by using B3LYP method on both 6-31G^＊ and 6-311G^＊ basis sets. These structural parameters are taken as theoretical descriptors, and the ...20 Quantum chemical parameters of chlorophenol compounds were fully optimized by using B3LYP method on both 6-31G^＊ and 6-311G^＊ basis sets. These structural parameters are taken as theoretical descriptors, and the experimental data of 20 compounds＇ aquatic photogen toxicity（-lgEC50） are used to perform stepwise regression in order to obtain two predicted -lgEC50 correlation models whose correlation coefficients R^2 are respectively 0.9186 and 0.9567. In addition, parameters of chlorine atom＇s substitutive positions and their correlations （NPCs） are taken as descriptors to obtain another predicted -lgEC50 model with the correlation coefficient R2 of 0.9444. Correlation degree of each independent variable in the three models is verified by using variance inflation factors （VIF） and t value. In the cross-validation method, cross-validation coefficients q^2 of 3 models are respectively 0.8748, 0.9119 and 0.8993, which indicates that the relativity and prediction ability of this model are superior to those of the model obtained by topological and BLYP methods.展开更多
Twenty eight alkyl(1-phenylsulfonyl) cycloalkane carboxylates were computed at the B3LYP/6-31G* level. Based on linear solvation energy theory, two quantitative correlation equations of the molecular structures of alk...Twenty eight alkyl(1-phenylsulfonyl) cycloalkane carboxylates were computed at the B3LYP/6-31G* level. Based on linear solvation energy theory, two quantitative correlation equations of the molecular structures of alkyl(1-phenylsulfonyl) cycloalkane carboxylate com- pounds to their chromatographic retention (capacity factor lgKW) and the toxicity for photo- bacterium phosphoreum (–lgEC50) were developed by using the molecular structural parameters as theoretical descriptors (r2 = 0.9501, 0.9488). The two quantitative correlation equations were consequently cross validated by leave-one-out (LOO) validation method with q2 of 0.9113 and 0.9281, respectively. The result showed that the two equations achieved in this work by B3LYP/6-31G* are both more advantageous than those from AM1, and can be used to predict the lgKW and –lgEC50 of congeneric organics.展开更多
Toxicities （-1gEC50） of 16 phenolic compounds against Q67 were determined, and structural parameters as well as thermodynamic parameters of these compounds were obtained through fully optimized calculations by using...Toxicities （-1gEC50） of 16 phenolic compounds against Q67 were determined, and structural parameters as well as thermodynamic parameters of these compounds were obtained through fully optimized calculations by using B3LYP method of density functional theory （DFT） at the 6-311G^＊＊ level. Moreover, a 3-parameter （molecular average polarizability （α）, heat energy corrected value （Eth） and the most positive hydrogen atomic charge （qH^＋）） correlation model with R^2 = 0.981 and q^2 = 0.967 to predict -1gEC50 was obtained from experimental data based on the above-mentioned parameters as theoretical descriptors. Therein a was the most significant on -1gEC50. Variance Inflation Factors （VIF）, t-value and cross-validation were applied to verify the model, confirming that the resultant model has fairly better stability and predictive ability to predict -1gEC50 of similar compounds.展开更多
Phenylthio-carboxylates were computed at the B3LYP/6-31G* level with DFT method. Based on linear solvation energy theory, the structural parameters were firstly taken as theoretical descriptors, and the correspondin...Phenylthio-carboxylates were computed at the B3LYP/6-31G* level with DFT method. Based on linear solvation energy theory, the structural parameters were firstly taken as theoretical descriptors, and the corresponding linear solvation energy relationship (LSER) equation (r = 0.8989) to the toxicity of photobacterium phosphoreum (–lgEC50) was thus obtained. Then the structural and thermodynamic parameters were taken as theoretical descriptors, and as a result the other corresponding correlation equation (r = 0.9274) relating to –lgEC50 was provided. The two equations achieved in this work by B3LYP/6-31G* are both more advantageous than that from AM1.展开更多
Toxicities （-lgEC50） of 16 fluorobenzene derivants against vibrio qinghaiensis （Q67） were measured systematically,and their quantum chemistry parameters were calculated at the B3LYP/6-311G＊＊ level. Based on the ...Toxicities （-lgEC50） of 16 fluorobenzene derivants against vibrio qinghaiensis （Q67） were measured systematically,and their quantum chemistry parameters were calculated at the B3LYP/6-311G＊＊ level. Based on the experimental toxicity data and quantum chemistry parameters,2D-QSAR model was proposed,which was validated by variance inflation factors （VIF）,t-value and cross-validation method. At the mean time,comparative molecular force field （CoMFA） based on molecular simulation was used to investigate the toxicity of fluorobenzene derivants. Furthermore,the intoxicating mechanism of fluorobenzene derivants was discussed. To our interest,2D-QSAR and CoMFA models exhibit good prediction ability,with which the toxicity of similar compounds can be predicted. Finally,toxicities （-lgEC50） of 12 fluorobenzene derivants against vibrio qinghaiensis （Q67） were predicted with these models.展开更多
Cadmium(Cd) mainly derived from anthropogenic emissions can be transported through atmospheric pathway to marine ecosystem,affecting the phytoplankton community and primary productivity.In this study,we identified the...Cadmium(Cd) mainly derived from anthropogenic emissions can be transported through atmospheric pathway to marine ecosystem,affecting the phytoplankton community and primary productivity.In this study,we identified the toxicity threshold of Cd for phytoplankton under seawater conditions of the coastal East China Sea(ECS) through both laboratory and in situ mesocosm incubation experiments.The mesocosm experiment showed that Cd in low concentration(0.003 μg per μg chl a) was conducive to the growth of natural community and increased chl a productivity.In high concentration(0.03 μg per μg chl a) Cd acted as an inhibiting factor which decreased the total chl a productivity.The diatom community was found to be more sensitive to Cd toxicity than dinoflagellate,as the low concentration Cd showed toxicity to diatom but enhanced dinoflagellate growth.We noticed that the soluble Cd estimated from atmosphere deposition to the coastal ECS was below the toxicity threshold and the Cd deposition might promote phytoplankton growth in this region.In our laboratory experiments,adding Cd,similar to aerosol deposition,stimulated the growth of both dominant algal species Prorocentrum donghaiense Lu(dinoflagellate) and Skeletonema costatum(diatom).Adding Cd on a higher level inhibited the growth of both the species,but Skeletonema costatum seemed obviously more sensitive to toxicity.This indicates the potential impact of atmospheric deposition Cd on phytoplankton community succession in the ECS.展开更多
为进一步提升分布式能源的调节潜力,基于信息差距决策理论,将探讨虚拟电厂(virtual power plant,VPP)在参与需求响应(demand response,DR)策略时的竞价方式分为平衡型、保守型和进取型3种策略模型,并为每种策略设计鲁棒函数和机会函数,...为进一步提升分布式能源的调节潜力,基于信息差距决策理论,将探讨虚拟电厂(virtual power plant,VPP)在参与需求响应(demand response,DR)策略时的竞价方式分为平衡型、保守型和进取型3种策略模型,并为每种策略设计鲁棒函数和机会函数,分别实现对不同类型决策的优化。同时,设置ε约束模型,考虑了碳排放和利润的权衡关系。采用IEEE 18节点系统作为仿真环境,验证了所提方法的优点和必要性。仿真结果表明,保守型VPP能够保证在未来价格落入最大鲁棒性区间时获得最小关键利润;进取型VPP能够从意外的价格波动中获益,并实现期望的利润。展开更多
基金Under the auspices of National Basic Research Program of China(No.2010CB951802,2005CB422207)Knowledge Innovation Program of Chinese Academy of Sciences(No.KZCX2-YW-219)National High Technology Research and Development Program of China(No.2009AA122104)
文摘The effects of acid deposition on pine forest ecosystems in Longli of Guizhou Province, southwestern China are studied using indoor experiments and model simulations. Indoor experiments are designed to explore the aluminum toxicity on pine seedlings, and the long-term soil acidification model （LTSAM） and a terrestrial biogeochemistry model （CENTURY） are used to simulate the influences of acid deposition on pine forest ecosystems. The indoor experiment results of aluminum toxicishow that aluminum ions in solution limit plant growth and acid deposition enhances this effect by facilitating the release of aluminum ions from the soil. Pine seedling bio- mass and root elongation decrease as the aluminum concentration increases. The results of model simulations show that the soil chemis- try varies significantly with different changes in acid deposition. When the acid deposition increases, the pH value in the soil solution decreases and the soil A13＋ concentration increases. The increased acid deposition also has negative impacts on the forest ecosystem, i.e., decreases plant biomass, net primary productivity （NPP） and net C02 uptake. As a result, the soil organic carbon （SOC） decreases be- cause of the limited supply of decomposition material. Thus acid deposition need be reduced to help protect the forest ecosystems.
基金supported by the National Natural Science Foundation of China(21767006)The Science and Technology of Guizhou Province,China([2018]2349)。
文摘In this study,the sources of potentially toxic elements(PTEs)from atmospheric deposition in the waters of Guizhou’s Caohai Lake were investigated in addition to the potential risks to human health.Moss bags were used to enrich PTEs from atmospheric deposition,and eight monitoring sites that best represented geographic variation were established around Caohai Lake.Moss bags were collected and examined at every 3 months to identify spatiotemporal patterns of dry and wet atmospheric deposition of PTEs.Zn was the most abundant metal identified from deposition in Caohai(72.07%–95.94%),followed by Pb and Cd,while Hg was the least abundant(0.008%–0.354%).The contributions of wet deposition of PTEs were greater than those of dry deposition,and deposition during the heating season from December to April was greater than that between April to July.Hg was mainly derived from atmospheric dry deposition(65.38%–84.44%).Spatial distribution analysis indicated that atmospheric deposition was associated with the intensity of human activities and heating emissions.Exposure via hand-to-mouth contact accounted for over 99%of the total exposure risk although overall exposure was lower than threshold acceptable levels for carcinogenic and non-carcinogenic metals,indicating an overall lack of risk towards human health.Nevertheless,the health risk from atmospheric deposition of PTEs in Caohai Lake may be reduced by focusing on Zn,Pb,and Cd deposition in rainfall and minimizing the hazards associated with hand-to-mouth exposure to PTEs.
基金973 National Basic Research Program of China (2003CB415002)
文摘20 Quantum chemical parameters of chlorophenol compounds were fully optimized by using B3LYP method on both 6-31G^＊ and 6-311G^＊ basis sets. These structural parameters are taken as theoretical descriptors, and the experimental data of 20 compounds＇ aquatic photogen toxicity（-lgEC50） are used to perform stepwise regression in order to obtain two predicted -lgEC50 correlation models whose correlation coefficients R^2 are respectively 0.9186 and 0.9567. In addition, parameters of chlorine atom＇s substitutive positions and their correlations （NPCs） are taken as descriptors to obtain another predicted -lgEC50 model with the correlation coefficient R2 of 0.9444. Correlation degree of each independent variable in the three models is verified by using variance inflation factors （VIF） and t value. In the cross-validation method, cross-validation coefficients q^2 of 3 models are respectively 0.8748, 0.9119 and 0.8993, which indicates that the relativity and prediction ability of this model are superior to those of the model obtained by topological and BLYP methods.
基金This work was financially supported by the National Basic Research Program of China (2003CB415002), the China Postdoctoral Science Foundation (No. 2003033486) and the Natural Science Research Fund of University in Jiangsu (04KJB150149)
文摘Twenty eight alkyl(1-phenylsulfonyl) cycloalkane carboxylates were computed at the B3LYP/6-31G* level. Based on linear solvation energy theory, two quantitative correlation equations of the molecular structures of alkyl(1-phenylsulfonyl) cycloalkane carboxylate com- pounds to their chromatographic retention (capacity factor lgKW) and the toxicity for photo- bacterium phosphoreum (–lgEC50) were developed by using the molecular structural parameters as theoretical descriptors (r2 = 0.9501, 0.9488). The two quantitative correlation equations were consequently cross validated by leave-one-out (LOO) validation method with q2 of 0.9113 and 0.9281, respectively. The result showed that the two equations achieved in this work by B3LYP/6-31G* are both more advantageous than those from AM1, and can be used to predict the lgKW and –lgEC50 of congeneric organics.
基金supported by the Natural Science Foundation of Zhejiang Province (No. 2008Y507280)
文摘Toxicities （-1gEC50） of 16 phenolic compounds against Q67 were determined, and structural parameters as well as thermodynamic parameters of these compounds were obtained through fully optimized calculations by using B3LYP method of density functional theory （DFT） at the 6-311G^＊＊ level. Moreover, a 3-parameter （molecular average polarizability （α）, heat energy corrected value （Eth） and the most positive hydrogen atomic charge （qH^＋）） correlation model with R^2 = 0.981 and q^2 = 0.967 to predict -1gEC50 was obtained from experimental data based on the above-mentioned parameters as theoretical descriptors. Therein a was the most significant on -1gEC50. Variance Inflation Factors （VIF）, t-value and cross-validation were applied to verify the model, confirming that the resultant model has fairly better stability and predictive ability to predict -1gEC50 of similar compounds.
基金This work was supported by the China Postdoctoral Science Foundation (No. 2003033486) National Natural Science Foundation of China (No. 20177008)
文摘Phenylthio-carboxylates were computed at the B3LYP/6-31G* level with DFT method. Based on linear solvation energy theory, the structural parameters were firstly taken as theoretical descriptors, and the corresponding linear solvation energy relationship (LSER) equation (r = 0.8989) to the toxicity of photobacterium phosphoreum (–lgEC50) was thus obtained. Then the structural and thermodynamic parameters were taken as theoretical descriptors, and as a result the other corresponding correlation equation (r = 0.9274) relating to –lgEC50 was provided. The two equations achieved in this work by B3LYP/6-31G* are both more advantageous than that from AM1.
基金Supported by the National Natural Science Foundation of China (No. 20977046, 20737001)
文摘Toxicities （-lgEC50） of 16 fluorobenzene derivants against vibrio qinghaiensis （Q67） were measured systematically,and their quantum chemistry parameters were calculated at the B3LYP/6-311G＊＊ level. Based on the experimental toxicity data and quantum chemistry parameters,2D-QSAR model was proposed,which was validated by variance inflation factors （VIF）,t-value and cross-validation method. At the mean time,comparative molecular force field （CoMFA） based on molecular simulation was used to investigate the toxicity of fluorobenzene derivants. Furthermore,the intoxicating mechanism of fluorobenzene derivants was discussed. To our interest,2D-QSAR and CoMFA models exhibit good prediction ability,with which the toxicity of similar compounds can be predicted. Finally,toxicities （-lgEC50） of 12 fluorobenzene derivants against vibrio qinghaiensis （Q67） were predicted with these models.
基金sponsored by the National Natural Science Foundation of China (41375141)National Basic Research Program of China (2014CB953700)SRF for ROCS,SEM,and Shanghai Science and Technology Committee (12DJ1400102)
文摘Cadmium(Cd) mainly derived from anthropogenic emissions can be transported through atmospheric pathway to marine ecosystem,affecting the phytoplankton community and primary productivity.In this study,we identified the toxicity threshold of Cd for phytoplankton under seawater conditions of the coastal East China Sea(ECS) through both laboratory and in situ mesocosm incubation experiments.The mesocosm experiment showed that Cd in low concentration(0.003 μg per μg chl a) was conducive to the growth of natural community and increased chl a productivity.In high concentration(0.03 μg per μg chl a) Cd acted as an inhibiting factor which decreased the total chl a productivity.The diatom community was found to be more sensitive to Cd toxicity than dinoflagellate,as the low concentration Cd showed toxicity to diatom but enhanced dinoflagellate growth.We noticed that the soluble Cd estimated from atmosphere deposition to the coastal ECS was below the toxicity threshold and the Cd deposition might promote phytoplankton growth in this region.In our laboratory experiments,adding Cd,similar to aerosol deposition,stimulated the growth of both dominant algal species Prorocentrum donghaiense Lu(dinoflagellate) and Skeletonema costatum(diatom).Adding Cd on a higher level inhibited the growth of both the species,but Skeletonema costatum seemed obviously more sensitive to toxicity.This indicates the potential impact of atmospheric deposition Cd on phytoplankton community succession in the ECS.
文摘为进一步提升分布式能源的调节潜力,基于信息差距决策理论,将探讨虚拟电厂(virtual power plant,VPP)在参与需求响应(demand response,DR)策略时的竞价方式分为平衡型、保守型和进取型3种策略模型,并为每种策略设计鲁棒函数和机会函数,分别实现对不同类型决策的优化。同时,设置ε约束模型,考虑了碳排放和利润的权衡关系。采用IEEE 18节点系统作为仿真环境,验证了所提方法的优点和必要性。仿真结果表明,保守型VPP能够保证在未来价格落入最大鲁棒性区间时获得最小关键利润;进取型VPP能够从意外的价格波动中获益,并实现期望的利润。
