Quantum chemical calculations were used to estimate the bond dissociation energies (BDEs) for 13 substituted chlorobenzene compounds. These compounds were studied by the hybrid density functional theory (B3LYP, B3P...Quantum chemical calculations were used to estimate the bond dissociation energies (BDEs) for 13 substituted chlorobenzene compounds. These compounds were studied by the hybrid density functional theory (B3LYP, B3PW91, B3P86) methods together with 6-31G^** and 6-311G^** basis sets. The results show that B3P86/6-311G^** method is the best method to compute the reliable BDEs for substituted chlorobenzene compounds which contain the C-C1 bond. It is found that the C-C1 BDE depends strongly on the computational method and the basis sets used. Substituent effect on the C-C1 BDE of substituted chlorobenzene compounds is further discussed. It is noted that the effects of substitution on the C-C1 BDE of substituted chlorobenzene compounds are very insignificant. The energy gaps between the HOMO and LUMO of studied compounds estimate the relative thermal stability ordering are also investigated and from this data we of substituted chlorobenzene compounds.展开更多
[Objective] In order to study the relations among different positions, degrees of substitution and antioxidant ability. [Method] N, O-carboxymethyl chitosan (NOA, NOB and NOC)with various degrees of substitution (D...[Objective] In order to study the relations among different positions, degrees of substitution and antioxidant ability. [Method] N, O-carboxymethyl chitosan (NOA, NOB and NOC)with various degrees of substitution (DS)were obtained by etherizing chito-oligosacchaside. Their structure and substituted degree were characterized and their antioxldant activity to·OH was evaluated. [ Result] The IC50 s of NOA ,NOB and NOC were 0.15 ,0. 29 ,0. 23 mg/ml while their DSs of -NH2 position(DSN) were 0.51,0.29 and 0.38 and DSo were 0. 74 ,0. 84 ,0. 97respectively.[ Conclusion] With the increase of DSN ,antioxidant activity of N,O-carboxymethyl chitosan oligosaccharide to·OH was up.展开更多
The extraction kinetics of Ce(Ⅳ) and Ce(Ⅳ)-F^- mixture systems from sulfuric solutions to n-heptane solution containing Bif-ILE[A336][P204]([trialkylmethylammonium][di-2-ethylhewanxylphosphinate]) with a const...The extraction kinetics of Ce(Ⅳ) and Ce(Ⅳ)-F^- mixture systems from sulfuric solutions to n-heptane solution containing Bif-ILE[A336][P204]([trialkylmethylammonium][di-2-ethylhewanxylphosphinate]) with a constant interfacial area cell with laminar flow were studied,just to elucidate the extraction mechanism and the mass transfer models.The data were analyzed in terms of pseudo-first-order constants.The effects of stirring speed,specific interfacial area and temperature on the extraction rate in both systems were discussed,suggesting that the extractions were mixed bulk phases-interfacial control process.Supported by the experimental data,the corresponding rate equations for Ce(Ⅳ) extraction system and Ce(Ⅳ)-F^- mixture extraction system were obtained.The experimental results indicated the rate-controlling step.The kinetics model was deduced from the rate-controlling step and consistent with the rate equation.展开更多
Wurtzite aluminum nitride(AlN) films were deposited on Si(100) wafers under various sputtering pressures by radio-frequency(RF) reactive magnetron sputtering. The film properties were investigated by XRD, SEM, A...Wurtzite aluminum nitride(AlN) films were deposited on Si(100) wafers under various sputtering pressures by radio-frequency(RF) reactive magnetron sputtering. The film properties were investigated by XRD, SEM, AFM, XPS and nanoindenter techniques. It is suggested from the XRD patterns that highly c-axis oriented films grow preferentially at low pressures and the growth of(100) planes are preferred at higher pressures. The SEM and AFM images both reveal that the deposition rate and the surface roughness decrease while the average grain size increases with increasing the sputtering pressure. XPS results show that lowering the sputtering pressure is a useful way to minimize the incorporation of oxygen atoms into the AlN films and hence a film with closer stoichiometric composition is obtained. From the measurement of nanomechanical properties of AlN thin films, the largest hardness and elastic modulus are obtained at 0.30 Pa.展开更多
The amplitude-dependent and temperature-dependent low frequency damping capacities of magnesium with 99.96% purity were studied by a dynamic mechanical analyzer. The pure magnesium alloys include CPM1 and CPM2 casting...The amplitude-dependent and temperature-dependent low frequency damping capacities of magnesium with 99.96% purity were studied by a dynamic mechanical analyzer. The pure magnesium alloys include CPM1 and CPM2 castings having textures of columnar grains which extraordinarily influence the damping behaviours. The commercial pure magnesium alloy CPM was re-melted to obtain equiaxed grains, which could remove the effect of texture orientation on the damping behaviours of these pure magnesium alloys. The results of strain amplitude-dependent damping spectrums of these pure magnesium alloys show that the pure magnesium with equiaxed grains possesses the highest damping capacity. In temperature-dependent damping plot for all these three pure magnesium alloys, there are two damping peaks P1 and P2 located at 80 and 230 °C, respectively. These two damping peaks are considered to be caused by the interaction between dislocation and point defects, and the movement of grain boundaries, respectively.展开更多
A method to select solvent for extractive distillation is proposed by UNIFAC group contribution. Solventselectivity can be divided into two parts: the partial combinatorial solvent selectivity and the partial residual...A method to select solvent for extractive distillation is proposed by UNIFAC group contribution. Solventselectivity can be divided into two parts: the partial combinatorial solvent selectivity and the partial residual solventselectivity. The properties of partial combinatorial and residual solvent selectivity are demonstrated. In most cases,the partial residual solvent selectivity is predominant. The candidate groups of solvent can be selected by groupinteraction parameter using UNIFAC group interaction parameter table as a guide.展开更多
New models for describing hydrodynamics and mass transfer performance in supercritical fluid extraction columns were proposed. Those models were proved by experimental data, which were obtained in supercritical fluid ...New models for describing hydrodynamics and mass transfer performance in supercritical fluid extraction columns were proposed. Those models were proved by experimental data, which were obtained in supercritical fluid extraction packed column, spray column and sieve tray column respectively. The inner diameter of those columns areФ25 mm. These experimental systems include supercritical carbon diox-ide-isopropanol-water and supercritical carbon dioxide-ethanol-water, in which supercritical carbon dioxide was dispersed phase, and another was continuous phase. The extraction processes were operated with continuous countercurrent flow. The predicted values are agreed well with experimental data.展开更多
Along with Chinese economic growth,energy plays a more and more important role in the national economy.The imbalance between insufficient energy supply and huge energy demand has become a major problem in energy utili...Along with Chinese economic growth,energy plays a more and more important role in the national economy.The imbalance between insufficient energy supply and huge energy demand has become a major problem in energy utilization,and energy substitution is attracting more and more attention as a key to the sustainable and sound development of Chinese economy.Explored the possibilities of the mutual substitution of the two types of energy with different functions with game theory in light of the supply capacity.As a con- clusion,there are four equilibrium results corresponding to different levels of supply capac- ity.Subsequently,we carry on the study further by numerical simulation,investigate in one group of results most close to Chinese energy status and find the equilibrium price as well as the demand variation pattern.展开更多
The evolution of coordination betweenαandβphases for a two-phase titanium alloy was investigated.For this purpose,hot compression and heat treatment under different conditions were carried out.The results show that ...The evolution of coordination betweenαandβphases for a two-phase titanium alloy was investigated.For this purpose,hot compression and heat treatment under different conditions were carried out.The results show that the ability of coordinated deformation betweenαandβphases can influence uniformity of microstructure evolution.Specifically,αphase maintains the lamellar structure andβphase has a low degree of recrystallization when the ability of coordinated deformation is good.In this case,αandβphases still maintain the BOR(Burgers orientation relationship),and their interface relationship is not destroyed even at large deformation.Both of the deformation extent ofαlamellae and recrystallization degree ofβphase increase with the decline of ability of coordinated deformation.Theαphase only maintains the BOR withβphase on one side,while the uncoordinated rotation with theβphase on the other side occurs within 10°.Theαandβphases rotate asynchronously when ability of coordinated deformation is poor.The degree of interface dislocation increases,andαandβphases deviate from the BOR.展开更多
The effect of accompanying anions on the adsorbability and extractability of Pb added in soils was studied by using bach equilibria and incubation-extraction mothods.Pb concentration ranged between 0.48-2.41 mM in the...The effect of accompanying anions on the adsorbability and extractability of Pb added in soils was studied by using bach equilibria and incubation-extraction mothods.Pb concentration ranged between 0.48-2.41 mM in the adsorption experiment,and Pb added to soil from 2.14 to 19.31mM Pb/kg with an incubation time of 2-16 weeks in the incubation-extraction test in which 1M NH4OAc(pH 7) was taken as an extraction agent,and the Pb compounds used are PbCl2,Pb(NO3)2 and Pb(OAc)2.The values of pH50 for Pb retention and the parameters,b and k values,of Langmuir equation were used to distinguish the difference of adsorbability and extractability of Pb affected by anions,respectively.Judging from the results of either pH50 value or b value,the influences of Cl^- and NO3^- on the adsorbability and extractability of Pb in soils were similar but quite different from those of OAc^-.The relative loading capacities of soils to Pb calculated according to the extraction rate showed that the values of Pb(OAc)2 were higher than those of PbCl2 and Pb(NO3)2.展开更多
The solvent extraction technology, was applied to recover Cu^2+ and Ni^2+ from plating wastewater.Lix984N was chosen as the extractant due to-its gooff extraction performance. The influence parame-ters were examlned...The solvent extraction technology, was applied to recover Cu^2+ and Ni^2+ from plating wastewater.Lix984N was chosen as the extractant due to-its gooff extraction performance. The influence parame-ters were examlned. The results show that the separation of Cu^2+ and Ni" from sulphate medium can be realized by adjusting pH value with the help of Lix984N. For extracting Cu^2+ and Ni^2+, the optimal pH values are 4 and 10.5, and the maximal extraction percentages are 92.9% and 93.0%, respectively .With recovered Cu^2+ and Ni^2+ stripped in 170g.L^ -1 and 200 g.L^-1 H2SO4 medium, the stripping percentages of Cu^2+ and Ni^2+ are 92.9% and 93.0%, respectively. This method is simple and can be used to recover Cu^2+ and Ni^2+ from plating wastewater. And a flow sheet for separation of Cu^2+ and Ni^2+ is presented.展开更多
In order to solve the problem of internal defect detection in industry, an intelligent detection method for workpiece defect based on industrial computed tomography (CT) images is proposed. The industrial CT slice ima...In order to solve the problem of internal defect detection in industry, an intelligent detection method for workpiece defect based on industrial computed tomography (CT) images is proposed. The industrial CT slice image is preprocessed first with the combination of adaptive median filtering and adaptive weighted average filtering by analyzing the characteristics of the industrial CT slice images. Then an image segmentation algorithm based on gray change rate is used to segment low contrast information in industrial CT images, and the feature of workpiece defect is extracted by using Hu invariant moment. On this basis, the radial basis function (RBF) neural network model is established and the firefly algorithm is used for optimization, and the intelligent identification of the internal defects of the workpiece is completed. Simulation results show that this method can effectively improve the accuracy of defect identification and provide a theoretical basis for the detection of internal defects in industry.展开更多
This paper presents an analytical saturation throughput model of IEEE 802.11 DCF (distributed coordination function) with basic access in ad hoc mode. The model takes into account freezing of the backoff timer when a ...This paper presents an analytical saturation throughput model of IEEE 802.11 DCF (distributed coordination function) with basic access in ad hoc mode. The model takes into account freezing of the backoff timer when a station senses busy channel. It is shown that taking into account this feature of DCF is important in modeling saturation throughput by yielding more accurate and realistic results than models known from literature. The proposed analytical model also takes into account the effect of transmission errors. All essential features of the proposed analytical approach are illustrated with numerical results. The presen-tation of the model is proceeded by an overview of approaches to IEEE 802.11 network performance evaluation presented in the literature.展开更多
基金This work was supported by the National Natural Science Foundation of China (No.10774039).
文摘Quantum chemical calculations were used to estimate the bond dissociation energies (BDEs) for 13 substituted chlorobenzene compounds. These compounds were studied by the hybrid density functional theory (B3LYP, B3PW91, B3P86) methods together with 6-31G^** and 6-311G^** basis sets. The results show that B3P86/6-311G^** method is the best method to compute the reliable BDEs for substituted chlorobenzene compounds which contain the C-C1 bond. It is found that the C-C1 BDE depends strongly on the computational method and the basis sets used. Substituent effect on the C-C1 BDE of substituted chlorobenzene compounds is further discussed. It is noted that the effects of substitution on the C-C1 BDE of substituted chlorobenzene compounds are very insignificant. The energy gaps between the HOMO and LUMO of studied compounds estimate the relative thermal stability ordering are also investigated and from this data we of substituted chlorobenzene compounds.
基金Supported by Shanghai Leading Academic Discipline(Project No.T1102)Shanghai Commission of Education Scientific Research Project(07zz134)~~
文摘[Objective] In order to study the relations among different positions, degrees of substitution and antioxidant ability. [Method] N, O-carboxymethyl chitosan (NOA, NOB and NOC)with various degrees of substitution (DS)were obtained by etherizing chito-oligosacchaside. Their structure and substituted degree were characterized and their antioxldant activity to·OH was evaluated. [ Result] The IC50 s of NOA ,NOB and NOC were 0.15 ,0. 29 ,0. 23 mg/ml while their DSs of -NH2 position(DSN) were 0.51,0.29 and 0.38 and DSo were 0. 74 ,0. 84 ,0. 97respectively.[ Conclusion] With the increase of DSN ,antioxidant activity of N,O-carboxymethyl chitosan oligosaccharide to·OH was up.
基金Project (2012CBA01202) supported by the National Basic Research Program of ChinaProject (51174184) supported by the National Natural Science Foundation of China+2 种基金Project (KGZD-EW-201-1) supported by the Key Research Program of the Chinese Academy of SciencesProject (BK2013030) supported by Science and Technology Plan of Nantong City,ChinaProject (RERU2014016) supported by Open Subject of Changchun Institute of Applied Chemistry,Chinese Academy of Sciences,China
文摘The extraction kinetics of Ce(Ⅳ) and Ce(Ⅳ)-F^- mixture systems from sulfuric solutions to n-heptane solution containing Bif-ILE[A336][P204]([trialkylmethylammonium][di-2-ethylhewanxylphosphinate]) with a constant interfacial area cell with laminar flow were studied,just to elucidate the extraction mechanism and the mass transfer models.The data were analyzed in terms of pseudo-first-order constants.The effects of stirring speed,specific interfacial area and temperature on the extraction rate in both systems were discussed,suggesting that the extractions were mixed bulk phases-interfacial control process.Supported by the experimental data,the corresponding rate equations for Ce(Ⅳ) extraction system and Ce(Ⅳ)-F^- mixture extraction system were obtained.The experimental results indicated the rate-controlling step.The kinetics model was deduced from the rate-controlling step and consistent with the rate equation.
基金Project(21271188)supported by the National Natural Science Foundation of ChinaProject(2012M521541)supported by the China Postdoctoral Science Foundation+2 种基金Project(2012QNZT002)supported by the Fundamental Research Funds for the Central South Universities,ChinaProject(20110933K)supported by the State Key Laboratory of Powder Metallurgy,ChinaProject(CSU2012024)supported by the Open-End Fund for Valuable and Precision Instruments of Central South University,China
文摘Wurtzite aluminum nitride(AlN) films were deposited on Si(100) wafers under various sputtering pressures by radio-frequency(RF) reactive magnetron sputtering. The film properties were investigated by XRD, SEM, AFM, XPS and nanoindenter techniques. It is suggested from the XRD patterns that highly c-axis oriented films grow preferentially at low pressures and the growth of(100) planes are preferred at higher pressures. The SEM and AFM images both reveal that the deposition rate and the surface roughness decrease while the average grain size increases with increasing the sputtering pressure. XPS results show that lowering the sputtering pressure is a useful way to minimize the incorporation of oxygen atoms into the AlN films and hence a film with closer stoichiometric composition is obtained. From the measurement of nanomechanical properties of AlN thin films, the largest hardness and elastic modulus are obtained at 0.30 Pa.
基金Project (50801017) supported by the National Natural Science Foundation of Chinaproject (20080440843) supported by Postdoctoral Science Foundation, ChinaProject (HIT.NSRIF.2009028) supported by the Natural Scientific Research Innovation Foundation of Harbin Institute of Technology, China
文摘The amplitude-dependent and temperature-dependent low frequency damping capacities of magnesium with 99.96% purity were studied by a dynamic mechanical analyzer. The pure magnesium alloys include CPM1 and CPM2 castings having textures of columnar grains which extraordinarily influence the damping behaviours. The commercial pure magnesium alloy CPM was re-melted to obtain equiaxed grains, which could remove the effect of texture orientation on the damping behaviours of these pure magnesium alloys. The results of strain amplitude-dependent damping spectrums of these pure magnesium alloys show that the pure magnesium with equiaxed grains possesses the highest damping capacity. In temperature-dependent damping plot for all these three pure magnesium alloys, there are two damping peaks P1 and P2 located at 80 and 230 °C, respectively. These two damping peaks are considered to be caused by the interaction between dislocation and point defects, and the movement of grain boundaries, respectively.
文摘A method to select solvent for extractive distillation is proposed by UNIFAC group contribution. Solventselectivity can be divided into two parts: the partial combinatorial solvent selectivity and the partial residual solventselectivity. The properties of partial combinatorial and residual solvent selectivity are demonstrated. In most cases,the partial residual solvent selectivity is predominant. The candidate groups of solvent can be selected by groupinteraction parameter using UNIFAC group interaction parameter table as a guide.
基金Supported by the National Natural Science Foundation of China (No.29976001) and Ministry of Education of China (No.00017).
文摘New models for describing hydrodynamics and mass transfer performance in supercritical fluid extraction columns were proposed. Those models were proved by experimental data, which were obtained in supercritical fluid extraction packed column, spray column and sieve tray column respectively. The inner diameter of those columns areФ25 mm. These experimental systems include supercritical carbon diox-ide-isopropanol-water and supercritical carbon dioxide-ethanol-water, in which supercritical carbon dioxide was dispersed phase, and another was continuous phase. The extraction processes were operated with continuous countercurrent flow. The predicted values are agreed well with experimental data.
文摘Along with Chinese economic growth,energy plays a more and more important role in the national economy.The imbalance between insufficient energy supply and huge energy demand has become a major problem in energy utilization,and energy substitution is attracting more and more attention as a key to the sustainable and sound development of Chinese economy.Explored the possibilities of the mutual substitution of the two types of energy with different functions with game theory in light of the supply capacity.As a con- clusion,there are four equilibrium results corresponding to different levels of supply capac- ity.Subsequently,we carry on the study further by numerical simulation,investigate in one group of results most close to Chinese energy status and find the equilibrium price as well as the demand variation pattern.
基金financial supports from the National Natural Science Foundation of China (No. 51905436)the Natural Science Foundation of Shaanxi Province, China (No. 2020JQ-156)。
文摘The evolution of coordination betweenαandβphases for a two-phase titanium alloy was investigated.For this purpose,hot compression and heat treatment under different conditions were carried out.The results show that the ability of coordinated deformation betweenαandβphases can influence uniformity of microstructure evolution.Specifically,αphase maintains the lamellar structure andβphase has a low degree of recrystallization when the ability of coordinated deformation is good.In this case,αandβphases still maintain the BOR(Burgers orientation relationship),and their interface relationship is not destroyed even at large deformation.Both of the deformation extent ofαlamellae and recrystallization degree ofβphase increase with the decline of ability of coordinated deformation.Theαphase only maintains the BOR withβphase on one side,while the uncoordinated rotation with theβphase on the other side occurs within 10°.Theαandβphases rotate asynchronously when ability of coordinated deformation is poor.The degree of interface dislocation increases,andαandβphases deviate from the BOR.
文摘The effect of accompanying anions on the adsorbability and extractability of Pb added in soils was studied by using bach equilibria and incubation-extraction mothods.Pb concentration ranged between 0.48-2.41 mM in the adsorption experiment,and Pb added to soil from 2.14 to 19.31mM Pb/kg with an incubation time of 2-16 weeks in the incubation-extraction test in which 1M NH4OAc(pH 7) was taken as an extraction agent,and the Pb compounds used are PbCl2,Pb(NO3)2 and Pb(OAc)2.The values of pH50 for Pb retention and the parameters,b and k values,of Langmuir equation were used to distinguish the difference of adsorbability and extractability of Pb affected by anions,respectively.Judging from the results of either pH50 value or b value,the influences of Cl^- and NO3^- on the adsorbability and extractability of Pb in soils were similar but quite different from those of OAc^-.The relative loading capacities of soils to Pb calculated according to the extraction rate showed that the values of Pb(OAc)2 were higher than those of PbCl2 and Pb(NO3)2.
基金Supported by the National Key Technologies Research and Development Program of China during the 1 lth Five-Year Plan Period (2007BAB22B01) and the Young Science Foundation of Jiangxi Province Education Office (GJJ11124).
文摘The solvent extraction technology, was applied to recover Cu^2+ and Ni^2+ from plating wastewater.Lix984N was chosen as the extractant due to-its gooff extraction performance. The influence parame-ters were examlned. The results show that the separation of Cu^2+ and Ni" from sulphate medium can be realized by adjusting pH value with the help of Lix984N. For extracting Cu^2+ and Ni^2+, the optimal pH values are 4 and 10.5, and the maximal extraction percentages are 92.9% and 93.0%, respectively .With recovered Cu^2+ and Ni^2+ stripped in 170g.L^ -1 and 200 g.L^-1 H2SO4 medium, the stripping percentages of Cu^2+ and Ni^2+ are 92.9% and 93.0%, respectively. This method is simple and can be used to recover Cu^2+ and Ni^2+ from plating wastewater. And a flow sheet for separation of Cu^2+ and Ni^2+ is presented.
基金Science and Technology Plan Project of Lanzhou City(No.2014-2-7)
文摘In order to solve the problem of internal defect detection in industry, an intelligent detection method for workpiece defect based on industrial computed tomography (CT) images is proposed. The industrial CT slice image is preprocessed first with the combination of adaptive median filtering and adaptive weighted average filtering by analyzing the characteristics of the industrial CT slice images. Then an image segmentation algorithm based on gray change rate is used to segment low contrast information in industrial CT images, and the feature of workpiece defect is extracted by using Hu invariant moment. On this basis, the radial basis function (RBF) neural network model is established and the firefly algorithm is used for optimization, and the intelligent identification of the internal defects of the workpiece is completed. Simulation results show that this method can effectively improve the accuracy of defect identification and provide a theoretical basis for the detection of internal defects in industry.
文摘This paper presents an analytical saturation throughput model of IEEE 802.11 DCF (distributed coordination function) with basic access in ad hoc mode. The model takes into account freezing of the backoff timer when a station senses busy channel. It is shown that taking into account this feature of DCF is important in modeling saturation throughput by yielding more accurate and realistic results than models known from literature. The proposed analytical model also takes into account the effect of transmission errors. All essential features of the proposed analytical approach are illustrated with numerical results. The presen-tation of the model is proceeded by an overview of approaches to IEEE 802.11 network performance evaluation presented in the literature.