Effect of silicon on the phase selection between τ phase(Mg32(Al,Zn)49) and φ phase(Al2Mg5Zn2) in ZA84(Mg-8Zn-4Al-0.3Mn) magnesium alloy produced by steel mold cast was studied using X-ray diffractometer,sca...Effect of silicon on the phase selection between τ phase(Mg32(Al,Zn)49) and φ phase(Al2Mg5Zn2) in ZA84(Mg-8Zn-4Al-0.3Mn) magnesium alloy produced by steel mold cast was studied using X-ray diffractometer,scanning electron microscope and differential scanning calorimeter.The results show that with increasing Si addition in ZA84 alloy,the liquidus temperatures of the alloys and the solidification temperature ranges decrease.The ternary compound in ZA84 alloy is mainly τ phase and a little φ phase.When adding Si to ZA84 alloy,the preferential precipitation sequence of the ternary compounds changes,φ phase preferentially forms,whereas τ phase is suppressed.The solidification kinetics study of phase selection indicates that there is a critical degree of undercooling of the melt.If the undercooling exceeds the critical degree,τ phase preferentially forms while φ phase is suppressed;otherwise,φ phase preferentially forms while τ phase is suppressed.展开更多
A new technique for studying the adsorption kinetics of heavy metals,Pb^2+ and Cu^2+,on variable charge surfaces was established with two selective electrodes and microcomputer control system.Feasibility of the techni...A new technique for studying the adsorption kinetics of heavy metals,Pb^2+ and Cu^2+,on variable charge surfaces was established with two selective electrodes and microcomputer control system.Feasibility of the technique,including interference of other ions (mainly Fe^3+ and Al^3+),response time of electrodes,and the pH range of testing,was studied.Comparision with the most widely used miscible displacement technique,which was considered insufficient in studying 30-minute rapid reactions,at present time showed that the new technique was more advantageous in testing in situ,easy to operate,and economic.展开更多
Multivalent polymer chains exhibit excellent prospect in biomedical applications by serving as therapeutic agents. Using three-dimensional (3D) Langevin dynamics simulations, we investigate adsorption behaviors of m...Multivalent polymer chains exhibit excellent prospect in biomedical applications by serving as therapeutic agents. Using three-dimensional (3D) Langevin dynamics simulations, we investigate adsorption behaviors of multivalent polymer chains to a surface with receptors. Multivalent polymer chains display superselective adsorption. Furthermore, the range of density of surface receptors at which a multivalent polymer chain displays a superselective behavior, narrows down for chains with higher density of ligands. Meanwhile, the optimal density of surface receptors where the highest superselectivity is achieved, decreases with increasing the density of ligands. Then, the conformational properties of bound multivalent chains are studied systematically. Interestingly, we find that the equilibrium radius of gyration Rg and its horizontal component have a maximum as a function of the density of surface receptors. The scaling exponents of Rg with the length of chain suggest that with increasing the density of surface receptors., the conformations of a bound multivalent polymer chain first fall in between those of a two-dimensional (2D) and a 3D chain, while it is slightly collapsed subsequently.展开更多
The interfering kinetics of the coherent synchronous reactions of hydrogen peroxide decomposition and the oxidation of pyridine derivatives have been studied experimentally. The regions of the selective oxidation of t...The interfering kinetics of the coherent synchronous reactions of hydrogen peroxide decomposition and the oxidation of pyridine derivatives have been studied experimentally. The regions of the selective oxidation of the pyridine derivatives have been found, and the optimal conditions for the production of4-vynilpyridine, 4-vynilpyridine N-monoxide, 2, 2-dipyridyl, and pyridine have been determined. The most probable synchronization mechanism is suggested for hydrogen peroxide decomposition and the free-radical chain oxidation of pyridine derivatives. The HO2 -radical plays the key role in this mechanism. The activation energies are calculated for the elementary steps of 4-ethylpyridine dehydrogenation.展开更多
The fluorine-based chemical method shows great potential in leaching lithium(Li) from lepidolite. Leaching kinetics of Li in a mixture of sulfuric acid and hydrofluoric acid, which is a typical lixivant for the fluori...The fluorine-based chemical method shows great potential in leaching lithium(Li) from lepidolite. Leaching kinetics of Li in a mixture of sulfuric acid and hydrofluoric acid, which is a typical lixivant for the fluorine-based chemical method, was carried out under crucial factors such as different HF/ore ratios(1:1-3:1 g/mL) and leaching temperatures(50-85℃). The kinetics data fit well with the developed shrinking-core model, indicating that the leaching rate of Li was controlled by the chemical reaction and inner diffusion at the beginning of leaching(0-30 min) as a calculated apparent activation energy(Ea) of 20.62 kJ/mol. The inner diffusion became the rate-limiting step as the leaching continues(60-180 min). Moreover, effects of HF/ore ratio and leaching temperature on selective leaching behavior of Li, Al and Si were discussed. 90% of fluorine mainly existed as HF/F-in leaching solution, which can provide theoretical guidance for further removal or recovery of F.展开更多
The permselectivity of H2/O2, H2/N2, H2/CO, and H2/CH4 mixtures passing a graphdiyne membrane is studied by molecular dynamics simulations. At pressure range of 0.047-4.5 GPa, H2 can pass the graphdiyen membrane quick...The permselectivity of H2/O2, H2/N2, H2/CO, and H2/CH4 mixtures passing a graphdiyne membrane is studied by molecular dynamics simulations. At pressure range of 0.047-4.5 GPa, H2 can pass the graphdiyen membrane quickly, while all the O2, N2, CO, and CH4 molecules are blocked. At pressure of 47 kPa, the hydrogen flow is 7 mol/m^2s. With increase of pressure, the hydrogen flow goes up, and reaches maximum of 6×10^5 mol/m^2s at 1.5 GPa. Compared to other known membranes, graphdiyne can be used for means of hydrogen purification with the best balance of high selectivity and high permeance.展开更多
In this work, focusing on the demerit of AEA (Alopex-based evolutionary algorithm) algorithm, an improved AEA algorithm (AEA-C) which was fused AEA with clonal selection algorithm was proposed. Considering the irratio...In this work, focusing on the demerit of AEA (Alopex-based evolutionary algorithm) algorithm, an improved AEA algorithm (AEA-C) which was fused AEA with clonal selection algorithm was proposed. Considering the irrationality of the method that generated candidate solutions at each iteration of AEA, clonal selection algorithm could be applied to improve the method. The performance of the proposed new algorithm was studied by using 22 benchmark functions and was compared with original AEA given the same conditions. The experimental results show that the AEA-C clearly outperforms the original AEA for almost all the 22 benchmark functions with 10, 30, 50 dimensions in success rates, solution quality and stability. Furthermore, AEA-C was applied to estimate 6 kinetics parameters of the fermentation dynamics models. The standard deviation of the objective function calculated by the AEA-C is 41.46 and is far less than that of other literatures' results, and the fitting curves obtained by AEA-C are more in line with the actual fermentation process curves.展开更多
15-day old seedlings of wheat and rape were grown in a series of solutions with different concentrations of KNO3 for a definite period of time. The changes in NO3- concentration of the solutions were determined by the...15-day old seedlings of wheat and rape were grown in a series of solutions with different concentrations of KNO3 for a definite period of time. The changes in NO3- concentration of the solutions were determined by the double ion-selective electrode method, and then the amount of NO3- taken up by the plants was estimated and values of Km and Imax of the Michealis-Menten equation were calculated. Results show that both the method and conditions of determination affected the values of Km and Imax. For example, the Km value was appreciably reduced when the volume of culture solution was increased or when the duration of nutrient uptake was shortened; the Km value obtained with short-term depletion method was higher than that obtained with long-term one. Similar Variations were found for the values of Imax. There was a considerable difference in the characteristics of uptake kinetics between wheat and rape when determined under the same conditions of determination. The isotherm of NO3- uptake by wheat could be separated into saturated and unsaturated parts, and when the concentration of NO3- exceeded 180 uuuuuuuuuuuuM, the relationship between the rate of NO3- uptake and NO3- concentration tended to be linear. However, the isotherm of NO3- uptake by rape was found to fit the Michealis-Menten equation and no linear relationship could be found.展开更多
The effects of acid surface dissolution on the flotation kinetics of ilmenite(IL)and its common accompanied gangue minerals including olivine-pyroxene(Ol-Px),tremolite-clinochlore(Tr-Cch)and quartz were investigated.T...The effects of acid surface dissolution on the flotation kinetics of ilmenite(IL)and its common accompanied gangue minerals including olivine-pyroxene(Ol-Px),tremolite-clinochlore(Tr-Cch)and quartz were investigated.The results show that through the surface dissolution the adsorption rate constant for ilmenite increases from 5.272 to 8.441 mol/(g·min)while it decreases for Ol-Px,Tr-Cch and quartz from 6.332,7.309 and 7.774 mol/(g·min)to 5.034,6.223 and 7.371 mol/(g·min),respectively.Also,the flotation experiments on a binary mixture of minerals indicate that after surface dissolution the values of modified rate constant for ilmenite flotation from Ol-Px,Tr-Cch and quartz are enhanced from 36.15,36.52 and 47.86 min-1 to 41.72,45.78 and 56.24 min-1,respectively.This results in the improvement of kinetic selectivity index(SI)in the separation of treated ilmenite from gangue minerals.As evidenced by ICP-MS analysis,the decrease of kinetic parameters for gangue minerals can be due to the removal of Fe^2+,Ca^2+and Mg^2+ions from their surfaces,which results in the lack of enough active sites to interact with collector species.As confirmed by contact angle measurements,this prevents the formation of a stable hydrophobic layer on the minerals surfaces for creating stable attachments between minerals and bubbles.Generally,the improvement of ilmenite flotation kinetics has a negative correlation with the iron content in its accompanied gangue minerals.展开更多
This research aims to extract Cu from Cu-Co alloy with high efficiency and selectivity by employing binary Mg-Pb melt. The optimal conditions for the extraction of Cu were determined. The results showed under optimal ...This research aims to extract Cu from Cu-Co alloy with high efficiency and selectivity by employing binary Mg-Pb melt. The optimal conditions for the extraction of Cu were determined. The results showed under optimal conditions, 96.5% of Cu in the Cu-Co alloy could be selectively extracted after treatment at 800 ℃ for 1 h, with the extraction rates of only 0.2% Fe, 0.6% Co, and 1.4% Si. The dissolution mechanism involved the counter diffusion of Mg/Pb and Cu across the diffusion zone of the Cu-Co alloy, and Mg in the binary Mg-Pb melt played a major role in the selective dissolution of Cu, especially at the dissolution forefront. The rate-controlling step of the extraction was dominated by the interfacial reaction.展开更多
The mode selectivity of the H+CH_(3)D→H_(2)+CH_(2)D reaction was studied using a recently developed ten-dimensional time-dependent wave packet method.The reaction dynamics are studied for the reactant CH_(3)D initial...The mode selectivity of the H+CH_(3)D→H_(2)+CH_(2)D reaction was studied using a recently developed ten-dimensional time-dependent wave packet method.The reaction dynamics are studied for the reactant CH_(3)D initially from the ground state,the CH_(3) symmetry and asymmetry stretching excitation,the CD stretching excitation and the fundamental and the first overtone of the CH_(3) bending mode.The calculated reaction probabilities show that exciting either of the CH_(3) stretching modes enhances the reactivity in the collision energy range below 1.0 eV,while the CD stretching excitation does not obviously prompt the reaction.Fundamental CH_(3) bending excitation has nearly no effect on promoting reactivity.However,a significant enhancement is observed for the first overtone excitation of the CH_(3) bending mode,resulting from the Fermi resonance between the fundamental state of the CH_(3) symmetry stretching mode and the first overtone state of the CH_(3) bending mode.展开更多
The kinetics of Candida rugosa lipase catalyzed esterification of racemic ibuprofen with n-butanol in isooctane was studied. The kinetic study was carried out with the addition of 0.1% and 2% (by volume) of water for ...The kinetics of Candida rugosa lipase catalyzed esterification of racemic ibuprofen with n-butanol in isooctane was studied. The kinetic study was carried out with the addition of 0.1% and 2% (by volume) of water for enzyme activation respectively when celite was added into isooctane for enzyme dispersion. The specific initial rate for S-ibuprofen can be fitted with the Ping Pong Bi Bi mechanism with dead-end competitive inhibition by the alcohol. The time courses of the enantioselective esterification of the two ibuprofen enantiomers with different initial substrate concentrations and water contents were simulated with a model in which both effects of enzyme inactivation by long term reaction and reversed hydrolytic reaction under high water content were taken into consideration.展开更多
We propose a simple scheme to not only generate GHZ states and W states of the multiparticle but also form a new category of multiparticle entangled states by letting the A-type three-level atoms simultaneously intera...We propose a simple scheme to not only generate GHZ states and W states of the multiparticle but also form a new category of multiparticle entangled states by letting the A-type three-level atoms simultaneously interacting with a coherent cavity field followed by the selective measurements on the cavity mode. We investigate the influence of the cavity dissipation on the generated entangled state and discuss the experimental feasibility of our scheme. It is shown that the intensity of the coherent cavity field plays an instructive role in contribution to state preparation process while the cavity decay and the detuning between the atoms and cavity mode result in the deterioration of the generated entangled state.展开更多
The adsorption kinetics of Pb^2+ on different soils and minerals with variable charges was studied by the two ion-selective electrode technique at different pH and concentrations.The results showed that more than 95% ...The adsorption kinetics of Pb^2+ on different soils and minerals with variable charges was studied by the two ion-selective electrode technique at different pH and concentrations.The results showed that more than 95% of adsorption on all the samples occurred during the first 5 minutes.All adsorption time-dependent data could fit the surface second-order equation very well.The values of Xm were goethite>kaolinite,and latosol>red soil at the same initial reaction concentration.The values of k were kaolinite>>goethite,and latosol>red soil at the same reaction pH and initial concentration.The higher the suspension pH,the faster the adsorption occurred.The meaning of Xm got by the two ion-selective electrode technique(one kind of batch technique) was different from that by the miscible displacement technique in that the former was only the equilibrium adsorption amount at a definite concentration and pH,but the latter was almost equal to the adsorption capacity at a definite pH with much less influence of concentration.One Pb^2+ was supposed to occupy two adsorption sites as the adsorption mechanism is concerned.展开更多
The adsorption dynamics of a model protein (the human insulin) onto graphene surfaces with different sizes was investigated by molecular dynamics simulations. During the adsorption, it has different effect on the st...The adsorption dynamics of a model protein (the human insulin) onto graphene surfaces with different sizes was investigated by molecular dynamics simulations. During the adsorption, it has different effect on the stability of the model protein in the fixed and non-fixed graphene systems. The tertiary structure of the protein was destroyed or partially destroyed, and graphene surfaces shows the selective protection for some α-helices in non-fixed Systems but not in fixed systems by reason of the flexibility of graphene. As indicated by the interaction energy curve and trajectory animation, the conformation and orientation selection of the protein were induced by the properties and the texture of graphene surfaces. The knowledge of protein adsorption on graphene surfaces would be helpful to better understand stability of protein on graphene surfaces and facilitate potential applications of graphene in biotechnology.展开更多
基金Project(50571092)supported by the National Natural Science Foundation of China
文摘Effect of silicon on the phase selection between τ phase(Mg32(Al,Zn)49) and φ phase(Al2Mg5Zn2) in ZA84(Mg-8Zn-4Al-0.3Mn) magnesium alloy produced by steel mold cast was studied using X-ray diffractometer,scanning electron microscope and differential scanning calorimeter.The results show that with increasing Si addition in ZA84 alloy,the liquidus temperatures of the alloys and the solidification temperature ranges decrease.The ternary compound in ZA84 alloy is mainly τ phase and a little φ phase.When adding Si to ZA84 alloy,the preferential precipitation sequence of the ternary compounds changes,φ phase preferentially forms,whereas τ phase is suppressed.The solidification kinetics study of phase selection indicates that there is a critical degree of undercooling of the melt.If the undercooling exceeds the critical degree,τ phase preferentially forms while φ phase is suppressed;otherwise,φ phase preferentially forms while τ phase is suppressed.
基金Project supported by the National Naturai Science Foundation of China
文摘A new technique for studying the adsorption kinetics of heavy metals,Pb^2+ and Cu^2+,on variable charge surfaces was established with two selective electrodes and microcomputer control system.Feasibility of the technique,including interference of other ions (mainly Fe^3+ and Al^3+),response time of electrodes,and the pH range of testing,was studied.Comparision with the most widely used miscible displacement technique,which was considered insufficient in studying 30-minute rapid reactions,at present time showed that the new technique was more advantageous in testing in situ,easy to operate,and economic.
文摘Multivalent polymer chains exhibit excellent prospect in biomedical applications by serving as therapeutic agents. Using three-dimensional (3D) Langevin dynamics simulations, we investigate adsorption behaviors of multivalent polymer chains to a surface with receptors. Multivalent polymer chains display superselective adsorption. Furthermore, the range of density of surface receptors at which a multivalent polymer chain displays a superselective behavior, narrows down for chains with higher density of ligands. Meanwhile, the optimal density of surface receptors where the highest superselectivity is achieved, decreases with increasing the density of ligands. Then, the conformational properties of bound multivalent chains are studied systematically. Interestingly, we find that the equilibrium radius of gyration Rg and its horizontal component have a maximum as a function of the density of surface receptors. The scaling exponents of Rg with the length of chain suggest that with increasing the density of surface receptors., the conformations of a bound multivalent polymer chain first fall in between those of a two-dimensional (2D) and a 3D chain, while it is slightly collapsed subsequently.
文摘The interfering kinetics of the coherent synchronous reactions of hydrogen peroxide decomposition and the oxidation of pyridine derivatives have been studied experimentally. The regions of the selective oxidation of the pyridine derivatives have been found, and the optimal conditions for the production of4-vynilpyridine, 4-vynilpyridine N-monoxide, 2, 2-dipyridyl, and pyridine have been determined. The most probable synchronization mechanism is suggested for hydrogen peroxide decomposition and the free-radical chain oxidation of pyridine derivatives. The HO2 -radical plays the key role in this mechanism. The activation energies are calculated for the elementary steps of 4-ethylpyridine dehydrogenation.
基金Project(51474237)supported by the National Natural Science Foundation of China
文摘The fluorine-based chemical method shows great potential in leaching lithium(Li) from lepidolite. Leaching kinetics of Li in a mixture of sulfuric acid and hydrofluoric acid, which is a typical lixivant for the fluorine-based chemical method, was carried out under crucial factors such as different HF/ore ratios(1:1-3:1 g/mL) and leaching temperatures(50-85℃). The kinetics data fit well with the developed shrinking-core model, indicating that the leaching rate of Li was controlled by the chemical reaction and inner diffusion at the beginning of leaching(0-30 min) as a calculated apparent activation energy(Ea) of 20.62 kJ/mol. The inner diffusion became the rate-limiting step as the leaching continues(60-180 min). Moreover, effects of HF/ore ratio and leaching temperature on selective leaching behavior of Li, Al and Si were discussed. 90% of fluorine mainly existed as HF/F-in leaching solution, which can provide theoretical guidance for further removal or recovery of F.
基金V. ACKNOWLEDGMENTS This work was supported by the National Natu- ral Science Foundation of China (No.20603032 and 20733004), the National Key Basic Research Program (No.2011CB921400), the Foundation of National Excellent Doctoral Dissertation of China (No.200736), the Fundamental Research Funds for the Central Universities (No.WK2340000006 and No.WK2060140005), and the Shanghai Supercomputer Center, the USTC-HP HPC Project, and the SCCAS.
文摘The permselectivity of H2/O2, H2/N2, H2/CO, and H2/CH4 mixtures passing a graphdiyne membrane is studied by molecular dynamics simulations. At pressure range of 0.047-4.5 GPa, H2 can pass the graphdiyen membrane quickly, while all the O2, N2, CO, and CH4 molecules are blocked. At pressure of 47 kPa, the hydrogen flow is 7 mol/m^2s. With increase of pressure, the hydrogen flow goes up, and reaches maximum of 6×10^5 mol/m^2s at 1.5 GPa. Compared to other known membranes, graphdiyne can be used for means of hydrogen purification with the best balance of high selectivity and high permeance.
基金Projects(20976048, 21176072) supported by the National Natural Science Foundation of ChinaProject provided by the Fundamental Research Fund for Central Universities
文摘In this work, focusing on the demerit of AEA (Alopex-based evolutionary algorithm) algorithm, an improved AEA algorithm (AEA-C) which was fused AEA with clonal selection algorithm was proposed. Considering the irrationality of the method that generated candidate solutions at each iteration of AEA, clonal selection algorithm could be applied to improve the method. The performance of the proposed new algorithm was studied by using 22 benchmark functions and was compared with original AEA given the same conditions. The experimental results show that the AEA-C clearly outperforms the original AEA for almost all the 22 benchmark functions with 10, 30, 50 dimensions in success rates, solution quality and stability. Furthermore, AEA-C was applied to estimate 6 kinetics parameters of the fermentation dynamics models. The standard deviation of the objective function calculated by the AEA-C is 41.46 and is far less than that of other literatures' results, and the fitting curves obtained by AEA-C are more in line with the actual fermentation process curves.
文摘15-day old seedlings of wheat and rape were grown in a series of solutions with different concentrations of KNO3 for a definite period of time. The changes in NO3- concentration of the solutions were determined by the double ion-selective electrode method, and then the amount of NO3- taken up by the plants was estimated and values of Km and Imax of the Michealis-Menten equation were calculated. Results show that both the method and conditions of determination affected the values of Km and Imax. For example, the Km value was appreciably reduced when the volume of culture solution was increased or when the duration of nutrient uptake was shortened; the Km value obtained with short-term depletion method was higher than that obtained with long-term one. Similar Variations were found for the values of Imax. There was a considerable difference in the characteristics of uptake kinetics between wheat and rape when determined under the same conditions of determination. The isotherm of NO3- uptake by wheat could be separated into saturated and unsaturated parts, and when the concentration of NO3- exceeded 180 uuuuuuuuuuuuM, the relationship between the rate of NO3- uptake and NO3- concentration tended to be linear. However, the isotherm of NO3- uptake by rape was found to fit the Michealis-Menten equation and no linear relationship could be found.
文摘The effects of acid surface dissolution on the flotation kinetics of ilmenite(IL)and its common accompanied gangue minerals including olivine-pyroxene(Ol-Px),tremolite-clinochlore(Tr-Cch)and quartz were investigated.The results show that through the surface dissolution the adsorption rate constant for ilmenite increases from 5.272 to 8.441 mol/(g·min)while it decreases for Ol-Px,Tr-Cch and quartz from 6.332,7.309 and 7.774 mol/(g·min)to 5.034,6.223 and 7.371 mol/(g·min),respectively.Also,the flotation experiments on a binary mixture of minerals indicate that after surface dissolution the values of modified rate constant for ilmenite flotation from Ol-Px,Tr-Cch and quartz are enhanced from 36.15,36.52 and 47.86 min-1 to 41.72,45.78 and 56.24 min-1,respectively.This results in the improvement of kinetic selectivity index(SI)in the separation of treated ilmenite from gangue minerals.As evidenced by ICP-MS analysis,the decrease of kinetic parameters for gangue minerals can be due to the removal of Fe^2+,Ca^2+and Mg^2+ions from their surfaces,which results in the lack of enough active sites to interact with collector species.As confirmed by contact angle measurements,this prevents the formation of a stable hydrophobic layer on the minerals surfaces for creating stable attachments between minerals and bubbles.Generally,the improvement of ilmenite flotation kinetics has a negative correlation with the iron content in its accompanied gangue minerals.
基金funded by the National Natural Science Foundation of China(Nos.51904350,51874371)the Hunan Natural Science Foundation,China(No.2021JJ30854).
文摘This research aims to extract Cu from Cu-Co alloy with high efficiency and selectivity by employing binary Mg-Pb melt. The optimal conditions for the extraction of Cu were determined. The results showed under optimal conditions, 96.5% of Cu in the Cu-Co alloy could be selectively extracted after treatment at 800 ℃ for 1 h, with the extraction rates of only 0.2% Fe, 0.6% Co, and 1.4% Si. The dissolution mechanism involved the counter diffusion of Mg/Pb and Cu across the diffusion zone of the Cu-Co alloy, and Mg in the binary Mg-Pb melt played a major role in the selective dissolution of Cu, especially at the dissolution forefront. The rate-controlling step of the extraction was dominated by the interfacial reaction.
基金supported by the National Natural Science Foundation of China(No.21773297,No.21973108,and No.21921004 to Minghui Yang,No.21973109 to Hongwei Song)。
文摘The mode selectivity of the H+CH_(3)D→H_(2)+CH_(2)D reaction was studied using a recently developed ten-dimensional time-dependent wave packet method.The reaction dynamics are studied for the reactant CH_(3)D initially from the ground state,the CH_(3) symmetry and asymmetry stretching excitation,the CD stretching excitation and the fundamental and the first overtone of the CH_(3) bending mode.The calculated reaction probabilities show that exciting either of the CH_(3) stretching modes enhances the reactivity in the collision energy range below 1.0 eV,while the CD stretching excitation does not obviously prompt the reaction.Fundamental CH_(3) bending excitation has nearly no effect on promoting reactivity.However,a significant enhancement is observed for the first overtone excitation of the CH_(3) bending mode,resulting from the Fermi resonance between the fundamental state of the CH_(3) symmetry stretching mode and the first overtone state of the CH_(3) bending mode.
文摘The kinetics of Candida rugosa lipase catalyzed esterification of racemic ibuprofen with n-butanol in isooctane was studied. The kinetic study was carried out with the addition of 0.1% and 2% (by volume) of water for enzyme activation respectively when celite was added into isooctane for enzyme dispersion. The specific initial rate for S-ibuprofen can be fitted with the Ping Pong Bi Bi mechanism with dead-end competitive inhibition by the alcohol. The time courses of the enantioselective esterification of the two ibuprofen enantiomers with different initial substrate concentrations and water contents were simulated with a model in which both effects of enzyme inactivation by long term reaction and reversed hydrolytic reaction under high water content were taken into consideration.
基金Supported by the Natural Science Foundation of Hunan Province under Grant No.06jj50014Key Project Foundation of the Education Commission of Hunan Province under Grant No.06A055the Young Core Teachers Foundation of Hunan Provincial Education Department
文摘We propose a simple scheme to not only generate GHZ states and W states of the multiparticle but also form a new category of multiparticle entangled states by letting the A-type three-level atoms simultaneously interacting with a coherent cavity field followed by the selective measurements on the cavity mode. We investigate the influence of the cavity dissipation on the generated entangled state and discuss the experimental feasibility of our scheme. It is shown that the intensity of the coherent cavity field plays an instructive role in contribution to state preparation process while the cavity decay and the detuning between the atoms and cavity mode result in the deterioration of the generated entangled state.
基金Project supported by the National Natural Science Foundation of China.
文摘The adsorption kinetics of Pb^2+ on different soils and minerals with variable charges was studied by the two ion-selective electrode technique at different pH and concentrations.The results showed that more than 95% of adsorption on all the samples occurred during the first 5 minutes.All adsorption time-dependent data could fit the surface second-order equation very well.The values of Xm were goethite>kaolinite,and latosol>red soil at the same initial reaction concentration.The values of k were kaolinite>>goethite,and latosol>red soil at the same reaction pH and initial concentration.The higher the suspension pH,the faster the adsorption occurred.The meaning of Xm got by the two ion-selective electrode technique(one kind of batch technique) was different from that by the miscible displacement technique in that the former was only the equilibrium adsorption amount at a definite concentration and pH,but the latter was almost equal to the adsorption capacity at a definite pH with much less influence of concentration.One Pb^2+ was supposed to occupy two adsorption sites as the adsorption mechanism is concerned.
基金V. ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China (No.60533050 and No.J0830413) and the Zhejiang Provincial Natural Science Foundation of China (No.R407042).
文摘The adsorption dynamics of a model protein (the human insulin) onto graphene surfaces with different sizes was investigated by molecular dynamics simulations. During the adsorption, it has different effect on the stability of the model protein in the fixed and non-fixed graphene systems. The tertiary structure of the protein was destroyed or partially destroyed, and graphene surfaces shows the selective protection for some α-helices in non-fixed Systems but not in fixed systems by reason of the flexibility of graphene. As indicated by the interaction energy curve and trajectory animation, the conformation and orientation selection of the protein were induced by the properties and the texture of graphene surfaces. The knowledge of protein adsorption on graphene surfaces would be helpful to better understand stability of protein on graphene surfaces and facilitate potential applications of graphene in biotechnology.