A resolution method based on Gaussian-like distribution for overlapped linear sweep polarographic peaks was proposed to simultaneously detect the polymetallic components, such as Zn(Ⅱ) and Co(Ⅱ), coexisting in t...A resolution method based on Gaussian-like distribution for overlapped linear sweep polarographic peaks was proposed to simultaneously detect the polymetallic components, such as Zn(Ⅱ) and Co(Ⅱ), coexisting in the leaching solution of zinc hydrometallurgy. A Gaussian-like distribution was constructed as the sub-model of overlapped peaks by analyzing the characteristics of linear sweep polarographic curve. Then, the abscissas of each peak and trough were pinpointed through multi-resolution wavelet decomposition, the curve and its derivative curves were fitted by using nonlinear weighted least squares (NWLS). Finally, overlapped peaks were resolved into independent sub-peaks based on fitted reconstruction parameters. The experimental results show that the relative error of half-wave potential pinpointed by multi-resolution wavelet decomposition is less than 1% and the accuracy of Ip fitted by NWLS is higher than 96%. The proposed resolution method is effective for overlapped linear sweep polarographic peaks of Zn(Ⅱ) and Co(Ⅱ).展开更多
Lanthanum oxalate hydrate La2(C2O4)3·10H2O,the precursor of La2O3 ultrafine powders,was prepared by impinging stream reactor method with PEG 20000 as surfactant.Thermal decomposition of La2(C2O4)3·10H2O ...Lanthanum oxalate hydrate La2(C2O4)3·10H2O,the precursor of La2O3 ultrafine powders,was prepared by impinging stream reactor method with PEG 20000 as surfactant.Thermal decomposition of La2(C2O4)3·10H2O from room temperature to 900 °C was investigated and intermediates and final solid products were characterized by FTIR and DSC-TG.Results show that the thermal decomposition process consists of five consecutive stage reactions.Flynn-Wall-Ozawa(FWO) and Kissinger-Akahira-Sunose(KAS) methods were implemented for the calculation of energy of activation(E),and the results show that E depends on α,demonstrating that the decomposition reaction process of the lanthanum oxalate is of a complex kinetic mechanism.The most probable mechanistic function,G(α)=[1-(1+α)1/3]2,and the kinetic parameters were obtained by multivariate non-linear regression analysis method.The average E-value that is compatible with the kinetic model is close to value which was obtained by FWO and KAS methods.The fitting curve matches the original TG curve very well.展开更多
Finding the nearest volume-preserving matrix for a given matrix is studied. Amatrix equation is first obtained, which is a necessary condition for the solution to the problem.Then the equation is solved by the singula...Finding the nearest volume-preserving matrix for a given matrix is studied. Amatrix equation is first obtained, which is a necessary condition for the solution to the problem.Then the equation is solved by the singular value decomposition method. Some additional results arealso provided to further characterize the solution. Using these results, a numerical algorithm isintroduced and a numerical test is given to illustrate the effectiveness of the algorithm.展开更多
A novel silica-supported tert-butyl 2-picolyamino-N-acetate chelating resin (Si-AMPY-1) was successfully synthesized and characterized by elemental analysis, FT-IR, SEM and 13 C CP/MAS NMR. The adsorption behaviors of...A novel silica-supported tert-butyl 2-picolyamino-N-acetate chelating resin (Si-AMPY-1) was successfully synthesized and characterized by elemental analysis, FT-IR, SEM and 13 C CP/MAS NMR. The adsorption behaviors of the Si-AMPY-1 resin for Cu(Ⅱ) and Ni(Ⅱ) were studied with batch and column methods. The batch experiments indicated that the Si-AMPY-1 resin adsorbed Ni(Ⅱ) mainly via physisorption, while adsorbed Cu(II) via chemisorption. The column dynamic breakthrough curves revealed thatthe Si-AMPY-1 resin can efficiently separate Cu(Ⅱ) from the simulated nickel electrolyte before the breakthrough point. Moreover, the concentration of Cu(Ⅱ) in the column effluent was decreased to be less than 3 mg/L within the first 43 BV (bed volumes), and the mass ratio of Cu/Ni was 21:1 in the saturated resin, which completely satisfied the industrial requirements of the nickel electrorefining process. Therefore, it was concluded that the Si-AMPY-1 resin can be a promising candidate for the deep removal of Cu(Ⅱ) from the nickel electrolyte.展开更多
This study presents the deep removal of copper (Ⅱ) from the simulated cobalt electrolyte using fabricated polystyrene-supported 2-aminomethylpyridine chelating resin (PS-AMP) in a fixed-bed.The effects of bed height ...This study presents the deep removal of copper (Ⅱ) from the simulated cobalt electrolyte using fabricated polystyrene-supported 2-aminomethylpyridine chelating resin (PS-AMP) in a fixed-bed.The effects of bed height (7.0–14.0 cm),feed flow rate (4.5–9.0 mL/min),initial copper (Ⅱ) concentration of the feed (250–1000 mg/L),feed temperature (25–40 ℃) and the value of pH (2.0–4.0) on the adsorption process of the PS-AMP resin were investigated.The experimental data showed that the PS-AMP resin can deeply eliminate copper (Ⅱ) from the simulated cobalt electrolyte.The bed height,feed flow rate,initial copper (Ⅱ) concentration of the feed,feed temperature and feed pH value which corresponded to the highest removal of copper (Ⅱ) were 7.0 cm with 35 mm of the column diameter,4.5 mL/min,40℃,1000 mg/L and 4.0,respectively.The breakthrough capacity,the saturated capacity of the column and the mass ratio of Cu/Co (g/g) in the saturated resin were correspondingly 16.51 mg/g dry resin,61.72 mg/g dry resin and 37.67 under the optimal experimental conditions.The copper (Ⅱ) breakthrough curves were fitted by the empirical models of Thomas,Yoon-Nelson and Adam-Bohart,respectively.The Thomas model was found to be the most suitable one for predicting how the concentration of copper (Ⅱ) in the effluent changes with the adsorption time.展开更多
The paper considers a scalar linear differential difference equation (LDDE) of mixed type x(t) = (a0 + a1t)X(t) + (b0 + b1t)x(t - 1) + (d0 + d1tx(t + 1) + f(t), t ∈ R, (*) where f(t) = ∑...The paper considers a scalar linear differential difference equation (LDDE) of mixed type x(t) = (a0 + a1t)X(t) + (b0 + b1t)x(t - 1) + (d0 + d1tx(t + 1) + f(t), t ∈ R, (*) where f(t) = ∑n=0^F fn^tn. This equation is investigated with the use of the method of polynomial quasisolutions based on the representation of an unknown function in the form of polynomial x(t) = ∑n=0^N xn^tn. As a result of substitution of this function into equation (*), there appears a residual △(t) = 0(t^N), for which an exact analytical representation has been obtained. In turn, this allows one to find the unknown coefficients xn and consequently the polynomial quasisolution x(t). Several examples are considered.展开更多
A coupled system simulating both firebox and reactor is established to study the naphtha pyrolysis in an industrial tubular furnace.The firebox model is based on zone method including combustion,radiation,and convecti...A coupled system simulating both firebox and reactor is established to study the naphtha pyrolysis in an industrial tubular furnace.The firebox model is based on zone method including combustion,radiation,and convection to simulate heat transfer in the furnace.A two-dimensional recirculation model is proposed to estimate the flow field in furnace.The reactor model integrates the feedstock reconstruction model,an auto-generator of detail kinetic schemes,and the reactor simulation model to simulate the reaction process in the tubular coil.The coupled simulation result is compared with industrial process and shows agreement within short computation time.展开更多
Binding and releasing ligands are critical for the biological functions of many proteins,so it is important to determine these highly dynamic processes.Although there are experimental techniques to determine the struc...Binding and releasing ligands are critical for the biological functions of many proteins,so it is important to determine these highly dynamic processes.Although there are experimental techniques to determine the structure of a protein-ligand complex,it only provides a static picture of the system.With the rapid increase of computing power and improved algorithms,molecular dynamics(MD)simulations have diverse of superiority in probing the binding and release process.However,it remains a great challenge to overcome the time and length scales when the system becomes large.This work presents an enhanced sampling tool for ligand binding and release,which is based on iterative multiple independent MD simulations guided by contacts formed between the ligand and the protein.From the simulation results on adenylate kinase,we observe the process of ligand binding and release while the conventional MD simulations at the same time scale cannot.展开更多
By using the equipment designed and developed by ourselves, experiment of investigating the influence of dissolution on some geo-chemical parameters (such as δ13C,δD,and iC4/nC4 in water-dissolved gas (WDG) during m...By using the equipment designed and developed by ourselves, experiment of investigating the influence of dissolution on some geo-chemical parameters (such as δ13C,δD,and iC4/nC4 in water-dissolved gas (WDG) during migration) was performed. The result shows that, with the increase of distance, 1) the relative abundance of non-hydrocarbon (CO2) and hydrocarbon (CH4) increase while the relative abundance of hydrocarbon (C2+) decreases (the relative abundance of hydrocarbon (C5+) can be basically negligible); 2) the relative abundance of benzene and methylbenzene increase in the initial time and then decrease. The carbon and hydrogen isotopes of methane vary slightly, which can be regarded as indicators of gas dissolved in water formation.展开更多
Currently, thermal decomposition of hydrocarbons for the production of basic petrochemicals(ethylene, propylene) is carried out in steam-cracking processes. Aside from the conventional method, under consideration are ...Currently, thermal decomposition of hydrocarbons for the production of basic petrochemicals(ethylene, propylene) is carried out in steam-cracking processes. Aside from the conventional method, under consideration are alternative ways purposed for process intensification. In the context of these activities, the method of hightemperature pyrolysis of hydrocarbons in a heat-carrier flow is studied, which differs from previous ones and is based on the ability of an ultra-short time of feedstock/heat-carrier mixing. This enables to study the pyrolysis process at high temperature(up to 1500 K) at the reactor inlet. A set of model experiments is conducted on the lab scale facility. Liquefied petroleum gas(LPG) and naphtha are used as a feedstock. The detailed data are obtained on temperature and product distributions within a wide range of the residence time. A theoretical model based on the detailed kinetics of the process is developed, too. The effect of governing parameters on the pyrolysis process is analyzed by the results of the simulation and experiments. In particular, the optimal temperature is detected which corresponds to the maximum ethylene yield. Product yields in our experiments are compared with the similar ones in the conventional pyrolysis method. In both cases(LPG and naphtha), ethylene selectivity in the fast-mixing reactor is substantially higher than in current technology.展开更多
Passivity degradation of Alloy 800 in simulated crevice chemistries was systematically investigated using cyclic polarization curve, electrochemical impedance spectroscopy(EIS), Mott-Schottky analysis, Auger electron ...Passivity degradation of Alloy 800 in simulated crevice chemistries was systematically investigated using cyclic polarization curve, electrochemical impedance spectroscopy(EIS), Mott-Schottky analysis, Auger electron spectroscopy(AES)and atomic absorption spectrometry(AAS). Cyclic polarization showed that the pitting potential in a thiosulfate solution was much lower than in either a chloride solution or a sulfate-chloride solution. Mott-Schottky results revealed that passive films showed n-type semiconductivity, and the presence of thiosulfate in chloride solution led to an increased donor density in the passive film. EIS spectra indicated that thiosulfate enhanced the film dissolution rate in chloride solutions. Moreover, thiosulfate enhanced the pitting propagation rate in chloride solution by stabilizing the metastable pits and forming sulfide within the pits.展开更多
Coal seam pyrolysis occurs during coal seam fires and during underground coal gasification. This is an important source of polycyclic aromatic hydrocarbon (PAH) emission in China. Pyrolysis in a coal seam was simula...Coal seam pyrolysis occurs during coal seam fires and during underground coal gasification. This is an important source of polycyclic aromatic hydrocarbon (PAH) emission in China. Pyrolysis in a coal seam was simulated in a tubular furnace. The 16 US Environmental Protection Agency priority controlled PAHs were analyzed by HPLC. The effects of temperature, heating rate, pyrolysis atmosphere, and coal size were investigated. The results indicate that the 3-ring PAHs AcP and AcPy are the main species in the pyrolysis gas. The 2-ring NaP and the 4-ring Pyr are also of concern. Increasing temperature caused the total PAH yield to go through a minimum. The lowest value was obtained at the temperature of 600℃. Higher heating rates promote PAH formation, especially formation of the lower molecular weight PAHs. The typical heating rate in a coal seam, 5 ℃/min, results in intermediate yields of PAHs. The total PAHs yield in an atmosphere of N2 is about 1.81 times that seen without added N2, which indicates that an air flow through the coal seam accelerates the formation of PAHs. An increase in coal particle size reduces the total PAHs emission but promotes the formation of 5- and f-ring PAHs.展开更多
基金Project(2012BAF03B05)supported by the National Key Technology R&D Program of ChinaProject(61025015)supported by the National Natural Science Foundation for Distinguished Young Scholars of China+1 种基金Project(61273185)supported by the National Natural Science Foundation of ChinaProject(2012CK4018)supported by the Science and Technology Project of Hunan Province,China
文摘A resolution method based on Gaussian-like distribution for overlapped linear sweep polarographic peaks was proposed to simultaneously detect the polymetallic components, such as Zn(Ⅱ) and Co(Ⅱ), coexisting in the leaching solution of zinc hydrometallurgy. A Gaussian-like distribution was constructed as the sub-model of overlapped peaks by analyzing the characteristics of linear sweep polarographic curve. Then, the abscissas of each peak and trough were pinpointed through multi-resolution wavelet decomposition, the curve and its derivative curves were fitted by using nonlinear weighted least squares (NWLS). Finally, overlapped peaks were resolved into independent sub-peaks based on fitted reconstruction parameters. The experimental results show that the relative error of half-wave potential pinpointed by multi-resolution wavelet decomposition is less than 1% and the accuracy of Ip fitted by NWLS is higher than 96%. The proposed resolution method is effective for overlapped linear sweep polarographic peaks of Zn(Ⅱ) and Co(Ⅱ).
基金Project (IRT0974) supported by Program for Changjiang Scholars and Innovative Research Team in University,ChinaProject (50974098) supported by the National Natural Science Foundation of China
文摘Lanthanum oxalate hydrate La2(C2O4)3·10H2O,the precursor of La2O3 ultrafine powders,was prepared by impinging stream reactor method with PEG 20000 as surfactant.Thermal decomposition of La2(C2O4)3·10H2O from room temperature to 900 °C was investigated and intermediates and final solid products were characterized by FTIR and DSC-TG.Results show that the thermal decomposition process consists of five consecutive stage reactions.Flynn-Wall-Ozawa(FWO) and Kissinger-Akahira-Sunose(KAS) methods were implemented for the calculation of energy of activation(E),and the results show that E depends on α,demonstrating that the decomposition reaction process of the lanthanum oxalate is of a complex kinetic mechanism.The most probable mechanistic function,G(α)=[1-(1+α)1/3]2,and the kinetic parameters were obtained by multivariate non-linear regression analysis method.The average E-value that is compatible with the kinetic model is close to value which was obtained by FWO and KAS methods.The fitting curve matches the original TG curve very well.
文摘Finding the nearest volume-preserving matrix for a given matrix is studied. Amatrix equation is first obtained, which is a necessary condition for the solution to the problem.Then the equation is solved by the singular value decomposition method. Some additional results arealso provided to further characterize the solution. Using these results, a numerical algorithm isintroduced and a numerical test is given to illustrate the effectiveness of the algorithm.
基金Project (2014CB643401) supported by the National Basic Research Program of ChinaProjects (51134007,51474256) supported by the National Natural Science Foundation of ChinaProject (2016TP1007) supported by the Hunan Provincial Science and Technology Plan Project in China
文摘A novel silica-supported tert-butyl 2-picolyamino-N-acetate chelating resin (Si-AMPY-1) was successfully synthesized and characterized by elemental analysis, FT-IR, SEM and 13 C CP/MAS NMR. The adsorption behaviors of the Si-AMPY-1 resin for Cu(Ⅱ) and Ni(Ⅱ) were studied with batch and column methods. The batch experiments indicated that the Si-AMPY-1 resin adsorbed Ni(Ⅱ) mainly via physisorption, while adsorbed Cu(II) via chemisorption. The column dynamic breakthrough curves revealed thatthe Si-AMPY-1 resin can efficiently separate Cu(Ⅱ) from the simulated nickel electrolyte before the breakthrough point. Moreover, the concentration of Cu(Ⅱ) in the column effluent was decreased to be less than 3 mg/L within the first 43 BV (bed volumes), and the mass ratio of Cu/Ni was 21:1 in the saturated resin, which completely satisfied the industrial requirements of the nickel electrorefining process. Therefore, it was concluded that the Si-AMPY-1 resin can be a promising candidate for the deep removal of Cu(Ⅱ) from the nickel electrolyte.
基金Project(2014CB643401)supported by the National Basic Research Program of ChinaProjects(51134007,51474256)supported by the National Natural Science Foundation of ChinaProject(2017TP1001)supported by the Hunan Provincial Science and Technology Plan Project,China
文摘This study presents the deep removal of copper (Ⅱ) from the simulated cobalt electrolyte using fabricated polystyrene-supported 2-aminomethylpyridine chelating resin (PS-AMP) in a fixed-bed.The effects of bed height (7.0–14.0 cm),feed flow rate (4.5–9.0 mL/min),initial copper (Ⅱ) concentration of the feed (250–1000 mg/L),feed temperature (25–40 ℃) and the value of pH (2.0–4.0) on the adsorption process of the PS-AMP resin were investigated.The experimental data showed that the PS-AMP resin can deeply eliminate copper (Ⅱ) from the simulated cobalt electrolyte.The bed height,feed flow rate,initial copper (Ⅱ) concentration of the feed,feed temperature and feed pH value which corresponded to the highest removal of copper (Ⅱ) were 7.0 cm with 35 mm of the column diameter,4.5 mL/min,40℃,1000 mg/L and 4.0,respectively.The breakthrough capacity,the saturated capacity of the column and the mass ratio of Cu/Co (g/g) in the saturated resin were correspondingly 16.51 mg/g dry resin,61.72 mg/g dry resin and 37.67 under the optimal experimental conditions.The copper (Ⅱ) breakthrough curves were fitted by the empirical models of Thomas,Yoon-Nelson and Adam-Bohart,respectively.The Thomas model was found to be the most suitable one for predicting how the concentration of copper (Ⅱ) in the effluent changes with the adsorption time.
文摘The paper considers a scalar linear differential difference equation (LDDE) of mixed type x(t) = (a0 + a1t)X(t) + (b0 + b1t)x(t - 1) + (d0 + d1tx(t + 1) + f(t), t ∈ R, (*) where f(t) = ∑n=0^F fn^tn. This equation is investigated with the use of the method of polynomial quasisolutions based on the representation of an unknown function in the form of polynomial x(t) = ∑n=0^N xn^tn. As a result of substitution of this function into equation (*), there appears a residual △(t) = 0(t^N), for which an exact analytical representation has been obtained. In turn, this allows one to find the unknown coefficients xn and consequently the polynomial quasisolution x(t). Several examples are considered.
基金Supported by the National Natural Science Foundation of China(U1462206)
文摘A coupled system simulating both firebox and reactor is established to study the naphtha pyrolysis in an industrial tubular furnace.The firebox model is based on zone method including combustion,radiation,and convection to simulate heat transfer in the furnace.A two-dimensional recirculation model is proposed to estimate the flow field in furnace.The reactor model integrates the feedstock reconstruction model,an auto-generator of detail kinetic schemes,and the reactor simulation model to simulate the reaction process in the tubular coil.The coupled simulation result is compared with industrial process and shows agreement within short computation time.
基金supported by the National Natural Science Foundation of China(No.91953101)the Strategic Priority Research Program of the Chinese Academy of Science(XDB37040202)the Hefei National Science Center Pilot Project Funds,and the New Concept Medical Research Fund of USTC。
文摘Binding and releasing ligands are critical for the biological functions of many proteins,so it is important to determine these highly dynamic processes.Although there are experimental techniques to determine the structure of a protein-ligand complex,it only provides a static picture of the system.With the rapid increase of computing power and improved algorithms,molecular dynamics(MD)simulations have diverse of superiority in probing the binding and release process.However,it remains a great challenge to overcome the time and length scales when the system becomes large.This work presents an enhanced sampling tool for ligand binding and release,which is based on iterative multiple independent MD simulations guided by contacts formed between the ligand and the protein.From the simulation results on adenylate kinase,we observe the process of ligand binding and release while the conventional MD simulations at the same time scale cannot.
文摘By using the equipment designed and developed by ourselves, experiment of investigating the influence of dissolution on some geo-chemical parameters (such as δ13C,δD,and iC4/nC4 in water-dissolved gas (WDG) during migration) was performed. The result shows that, with the increase of distance, 1) the relative abundance of non-hydrocarbon (CO2) and hydrocarbon (CH4) increase while the relative abundance of hydrocarbon (C2+) decreases (the relative abundance of hydrocarbon (C5+) can be basically negligible); 2) the relative abundance of benzene and methylbenzene increase in the initial time and then decrease. The carbon and hydrogen isotopes of methane vary slightly, which can be regarded as indicators of gas dissolved in water formation.
文摘Currently, thermal decomposition of hydrocarbons for the production of basic petrochemicals(ethylene, propylene) is carried out in steam-cracking processes. Aside from the conventional method, under consideration are alternative ways purposed for process intensification. In the context of these activities, the method of hightemperature pyrolysis of hydrocarbons in a heat-carrier flow is studied, which differs from previous ones and is based on the ability of an ultra-short time of feedstock/heat-carrier mixing. This enables to study the pyrolysis process at high temperature(up to 1500 K) at the reactor inlet. A set of model experiments is conducted on the lab scale facility. Liquefied petroleum gas(LPG) and naphtha are used as a feedstock. The detailed data are obtained on temperature and product distributions within a wide range of the residence time. A theoretical model based on the detailed kinetics of the process is developed, too. The effect of governing parameters on the pyrolysis process is analyzed by the results of the simulation and experiments. In particular, the optimal temperature is detected which corresponds to the maximum ethylene yield. Product yields in our experiments are compared with the similar ones in the conventional pyrolysis method. In both cases(LPG and naphtha), ethylene selectivity in the fast-mixing reactor is substantially higher than in current technology.
基金Supported by the Atomic Energy of Canada Limited(AECL)and National Natural Science Foundation of China(No.51371124)
文摘Passivity degradation of Alloy 800 in simulated crevice chemistries was systematically investigated using cyclic polarization curve, electrochemical impedance spectroscopy(EIS), Mott-Schottky analysis, Auger electron spectroscopy(AES)and atomic absorption spectrometry(AAS). Cyclic polarization showed that the pitting potential in a thiosulfate solution was much lower than in either a chloride solution or a sulfate-chloride solution. Mott-Schottky results revealed that passive films showed n-type semiconductivity, and the presence of thiosulfate in chloride solution led to an increased donor density in the passive film. EIS spectra indicated that thiosulfate enhanced the film dissolution rate in chloride solutions. Moreover, thiosulfate enhanced the pitting propagation rate in chloride solution by stabilizing the metastable pits and forming sulfide within the pits.
基金provided by the National Natural Science Foundation of China (No. 50876112)the Fundamental Research Funds for the Central Universities (No. 2009QH13)the International Scientific and Technological Cooperation Project(No. 2010DFR60610)
文摘Coal seam pyrolysis occurs during coal seam fires and during underground coal gasification. This is an important source of polycyclic aromatic hydrocarbon (PAH) emission in China. Pyrolysis in a coal seam was simulated in a tubular furnace. The 16 US Environmental Protection Agency priority controlled PAHs were analyzed by HPLC. The effects of temperature, heating rate, pyrolysis atmosphere, and coal size were investigated. The results indicate that the 3-ring PAHs AcP and AcPy are the main species in the pyrolysis gas. The 2-ring NaP and the 4-ring Pyr are also of concern. Increasing temperature caused the total PAH yield to go through a minimum. The lowest value was obtained at the temperature of 600℃. Higher heating rates promote PAH formation, especially formation of the lower molecular weight PAHs. The typical heating rate in a coal seam, 5 ℃/min, results in intermediate yields of PAHs. The total PAHs yield in an atmosphere of N2 is about 1.81 times that seen without added N2, which indicates that an air flow through the coal seam accelerates the formation of PAHs. An increase in coal particle size reduces the total PAHs emission but promotes the formation of 5- and f-ring PAHs.