The hydrolysis process of Ru(III) complex (HL)[trans-RuC14L(dmso-S)] (L=l-methyl-l,2,4- triazole and dmso-S=S-dimethyl sulfoxide) (1), a potential antitumor complex similar to the well-known antitumor agent ...The hydrolysis process of Ru(III) complex (HL)[trans-RuC14L(dmso-S)] (L=l-methyl-l,2,4- triazole and dmso-S=S-dimethyl sulfoxide) (1), a potential antitumor complex similar to the well-known antitumor agent (Him)[trans-RuC14 (dmso-S)(im)] (NAMI-A, im=imidazole), was investigated using density functional theory combined with the conductor-like polarizable continuum model approach. Tile structural characteristics and the detailed energy profiles for the hydrolysis processes of this complex were obtained. For the first hydrolysis step, complex 1 has slightly higher barrier energies than the reported anticancer drug NAMI-A, and the result is in accordance with the experimental evidence indicating larger half-life for complex 1. For the second hydrolysis step, the formation of cis-diaqua species is thermodynamic preferred to that of trans isomers. In addition, on the basis of the analysis of electronic characteristics of species in the hydrolysis process, the trend in nucleophilic attack abilities of hydrolysis products by pertinent biomolecules is revealed and predicted.展开更多
Through the Wronskian technique, a simple and direct proof is presented that the AKNS hierarchy in the bilinear form has generalized double Wronskian solutions. Moreover, by using a unified way, soliton solutions, rat...Through the Wronskian technique, a simple and direct proof is presented that the AKNS hierarchy in the bilinear form has generalized double Wronskian solutions. Moreover, by using a unified way, soliton solutions, rational solutions, Matveev solutions and complexitons in double Wronskian form for it are constructed.展开更多
A spherical Kadomtsev-Petviashvili (SKP) equation for dust acoustic or ion-acoustic waves is studied. Similarity reductions of the SKP equation are obtained with the one-parameter (ε) Lie group of infinitesimal t...A spherical Kadomtsev-Petviashvili (SKP) equation for dust acoustic or ion-acoustic waves is studied. Similarity reductions of the SKP equation are obtained with the one-parameter (ε) Lie group of infinitesimal transformations and Clarkson-Kruskal direct method, The SKP equation is also solved with a generalized tanh function method.展开更多
Exploring low-cost and highly active photocatalysts is very urgent to accomplish complete removal of phenolic contaminants and overcome the limitations of the existing photocatalysts.In this study,we designed and synt...Exploring low-cost and highly active photocatalysts is very urgent to accomplish complete removal of phenolic contaminants and overcome the limitations of the existing photocatalysts.In this study,we designed and synthesized noble metal-free TiO2 photocatalysts by introducing bismuth nanoparticles as modifiers of a TiO2 single crystal(Bi-SCTiO2).The Bi-SCTiO2 can make full use of the synergistic effect of a small band overlap and low charge carrier density(Bi)with a high conductivity(single crystal),significantly boosting the separation and migration of the photogenerated charge pairs.Therefore,the Bi-SCTiO2 photocatalyst exhibits a significantly enhanced degradation rate(12 times faster)of 4-nitrophenol than a TiO2 single crystal under simulated sunlight irradiation.Notably,the complete removal of phenolic contaminants is achieved in various water matrices,which not only successfully overcomes the incomplete degradation in many reported photocatalytic systems,but also manifests a significant practical potential for sewage disposal.Therefore,this work presents a new insight in designing and constructing noble metal-free decorated semiconductor single-crystal photocatalysts with excellent activity and cyclability.展开更多
The CaCl2 solubility in 2-methyl-butanol acetate and the vapor pressure of 2-methyl-butanol acetate containing CaCl2 were measured in the range of 90-135°C and from very low salt concentration to saturation.The e...The CaCl2 solubility in 2-methyl-butanol acetate and the vapor pressure of 2-methyl-butanol acetate containing CaCl2 were measured in the range of 90-135°C and from very low salt concentration to saturation.The experimental data were correlated with two equations,a modified Antoine equation with the dissolved salt taken into account and a nonrandom two liquid-electrolyte(e-NRTL)model.Both models are in good agreement with the experimental data.This study provides essential physical data for further investigation of vapor-liquid equilibrium system containing salt.展开更多
We present an approximate analytical solution to periodically driven two-level system in the weak-coupling regime. The analytical solution is in good agreement with the exact numerical solution in resonance and near r...We present an approximate analytical solution to periodically driven two-level system in the weak-coupling regime. The analytical solution is in good agreement with the exact numerical solution in resonance and near resonance cases when Ω 〈 0.3ωa with Ω and ωa denoting the Rabi and transition frequencies respectively.展开更多
The clustering of trajectories over huge volumes of streaming data has been rec- ognized as critical for many modem applica- tions. In this work, we propose a continuous clustering of trajectories of moving objects ov...The clustering of trajectories over huge volumes of streaming data has been rec- ognized as critical for many modem applica- tions. In this work, we propose a continuous clustering of trajectories of moving objects over high speed data streams, which updates online trajectory clusters on basis of incremental line- segment clustering. The proposed clustering algorithm obtains trajectory clusters efficiently and stores all closed trajectory clusters in a bi- tree index with efficient search capability. Next, we present two query processing methods by utilising three proposed pruning strategies to fast handle two continuous spatio-temporal queries, threshold-based trajectory clustering queries and threshold-based trajectory outlier detections. Finally, the comprehensive experi- mental studies demonstrate that our algorithm achieves excellent effectiveness and high effi- ciency for continuous clustering on both syn- thetic and real streaming data, and the propo- sed query processing methods utilise average 90% less time than the naive query methods.展开更多
Ionic liquids (ILs) have attracted many attentions in the dissolution of cellulose due to their unique physicochemical properties as green solvents. However, the mechanism of dissolution is still under debate. In th...Ionic liquids (ILs) have attracted many attentions in the dissolution of cellulose due to their unique physicochemical properties as green solvents. However, the mechanism of dissolution is still under debate. In this work, computational investigation for the mechanisms of dissolution of cellulose in [Bmim]Cl, [Emim]C1 and [Emim]OAc ILs was performed, and it was focused on the process of breakage of cellulose chain and ring opening using cellobiose as a model molecule. The detailed mechanism and reaction energy barriers were computed for various possible pathways by density functional theoretical method. The key finding was that 1Ls catalyze the dissolution process by synergistic effect of anion and cation, which led to the cleavage of cellulose chain and formation of derivatives of cellulose. The investigation on ring opening process ofcellobiose suggested that carbene formed in ILs played an important role in the side reaction of cellulose, and it facilitated the formation of a covalent bond between cellulose and imidazolium core. These computation results may provide new perspective to understand and apply ILs for pretreatment of cellulose.展开更多
The present study explores the free convective oblique Casson fluid over a stretching surface with non-linear thermal radiation effects. The governing physical problem is modelled and transformed into a set of coupled...The present study explores the free convective oblique Casson fluid over a stretching surface with non-linear thermal radiation effects. The governing physical problem is modelled and transformed into a set of coupled non-linear ordinary differential equations by suitable similarity transformation, which are solved numerically with the help of shooting method keeping the convergence control of 10^(-5) in computations. Influence of pertinent physical parameters on normal, tangential velocity profiles and temperature are expressed through graphs. Physical quantities of interest such as skin friction coefficients and local heat flux are investigated numerically.展开更多
基金This work was supported by the National Natural Science Foundation of China (No.20903027), the Natural Science Foundation of Guangdong Province (No.9452402301001941), and the Doctor Startup Fund of Guangdong Medical College (No.XB0802 and No.XB0804).
文摘The hydrolysis process of Ru(III) complex (HL)[trans-RuC14L(dmso-S)] (L=l-methyl-l,2,4- triazole and dmso-S=S-dimethyl sulfoxide) (1), a potential antitumor complex similar to the well-known antitumor agent (Him)[trans-RuC14 (dmso-S)(im)] (NAMI-A, im=imidazole), was investigated using density functional theory combined with the conductor-like polarizable continuum model approach. Tile structural characteristics and the detailed energy profiles for the hydrolysis processes of this complex were obtained. For the first hydrolysis step, complex 1 has slightly higher barrier energies than the reported anticancer drug NAMI-A, and the result is in accordance with the experimental evidence indicating larger half-life for complex 1. For the second hydrolysis step, the formation of cis-diaqua species is thermodynamic preferred to that of trans isomers. In addition, on the basis of the analysis of electronic characteristics of species in the hydrolysis process, the trend in nucleophilic attack abilities of hydrolysis products by pertinent biomolecules is revealed and predicted.
基金National Natural Science Foundation of China under Grant No.10371070the Special Found for Major Specialities of Shanghai Education CommitteeChina Postdoctoral Science Foundation
文摘Through the Wronskian technique, a simple and direct proof is presented that the AKNS hierarchy in the bilinear form has generalized double Wronskian solutions. Moreover, by using a unified way, soliton solutions, rational solutions, Matveev solutions and complexitons in double Wronskian form for it are constructed.
基金The project supported by the Tian Yuan Fund for Mathematics under Grand No 10426007, the Key Project of the Ministry of Education under Grant No. 106033, and National Science Foundation of China under.Grants Nos, 60372095 and 10272017. YTG would like to acknowledge the Cheung Kong Scholars Programme of the Ministry of Educ'atlon of China and Li Ka Shing Foundation of Hong Kong
文摘A spherical Kadomtsev-Petviashvili (SKP) equation for dust acoustic or ion-acoustic waves is studied. Similarity reductions of the SKP equation are obtained with the one-parameter (ε) Lie group of infinitesimal transformations and Clarkson-Kruskal direct method, The SKP equation is also solved with a generalized tanh function method.
文摘Exploring low-cost and highly active photocatalysts is very urgent to accomplish complete removal of phenolic contaminants and overcome the limitations of the existing photocatalysts.In this study,we designed and synthesized noble metal-free TiO2 photocatalysts by introducing bismuth nanoparticles as modifiers of a TiO2 single crystal(Bi-SCTiO2).The Bi-SCTiO2 can make full use of the synergistic effect of a small band overlap and low charge carrier density(Bi)with a high conductivity(single crystal),significantly boosting the separation and migration of the photogenerated charge pairs.Therefore,the Bi-SCTiO2 photocatalyst exhibits a significantly enhanced degradation rate(12 times faster)of 4-nitrophenol than a TiO2 single crystal under simulated sunlight irradiation.Notably,the complete removal of phenolic contaminants is achieved in various water matrices,which not only successfully overcomes the incomplete degradation in many reported photocatalytic systems,but also manifests a significant practical potential for sewage disposal.Therefore,this work presents a new insight in designing and constructing noble metal-free decorated semiconductor single-crystal photocatalysts with excellent activity and cyclability.
文摘The CaCl2 solubility in 2-methyl-butanol acetate and the vapor pressure of 2-methyl-butanol acetate containing CaCl2 were measured in the range of 90-135°C and from very low salt concentration to saturation.The experimental data were correlated with two equations,a modified Antoine equation with the dissolved salt taken into account and a nonrandom two liquid-electrolyte(e-NRTL)model.Both models are in good agreement with the experimental data.This study provides essential physical data for further investigation of vapor-liquid equilibrium system containing salt.
基金The project supported by the Postdoctoral Science Foundation of China under Grant Nos.20060408878 and 2007RS4015Key Science Research Foundation of the Education Ministry of China,Natural Science Foundation of Hunan Province of China under Grant No.05JJ40007Key Science Research Foundation of the Education Department of Hunan Province under Grant No.07A057
文摘We present an approximate analytical solution to periodically driven two-level system in the weak-coupling regime. The analytical solution is in good agreement with the exact numerical solution in resonance and near resonance cases when Ω 〈 0.3ωa with Ω and ωa denoting the Rabi and transition frequencies respectively.
基金supported by the National Natural Science Foundation of China under Grants No.61172049,No.61003251the National High Technology Research and Development Program of China(863 Program)under Grant No.2011AA040101the Doctoral Fund of Ministry of Education of Chinaunder Grant No.20100006110015
文摘The clustering of trajectories over huge volumes of streaming data has been rec- ognized as critical for many modem applica- tions. In this work, we propose a continuous clustering of trajectories of moving objects over high speed data streams, which updates online trajectory clusters on basis of incremental line- segment clustering. The proposed clustering algorithm obtains trajectory clusters efficiently and stores all closed trajectory clusters in a bi- tree index with efficient search capability. Next, we present two query processing methods by utilising three proposed pruning strategies to fast handle two continuous spatio-temporal queries, threshold-based trajectory clustering queries and threshold-based trajectory outlier detections. Finally, the comprehensive experi- mental studies demonstrate that our algorithm achieves excellent effectiveness and high effi- ciency for continuous clustering on both syn- thetic and real streaming data, and the propo- sed query processing methods utilise average 90% less time than the naive query methods.
基金Supported by the National Natural Science Foundation of China(21210006,21276255,21406230,91434111)the Natural Science Foundation of Beijing of China(2131005,2142029)
文摘Ionic liquids (ILs) have attracted many attentions in the dissolution of cellulose due to their unique physicochemical properties as green solvents. However, the mechanism of dissolution is still under debate. In this work, computational investigation for the mechanisms of dissolution of cellulose in [Bmim]Cl, [Emim]C1 and [Emim]OAc ILs was performed, and it was focused on the process of breakage of cellulose chain and ring opening using cellobiose as a model molecule. The detailed mechanism and reaction energy barriers were computed for various possible pathways by density functional theoretical method. The key finding was that 1Ls catalyze the dissolution process by synergistic effect of anion and cation, which led to the cleavage of cellulose chain and formation of derivatives of cellulose. The investigation on ring opening process ofcellobiose suggested that carbene formed in ILs played an important role in the side reaction of cellulose, and it facilitated the formation of a covalent bond between cellulose and imidazolium core. These computation results may provide new perspective to understand and apply ILs for pretreatment of cellulose.
文摘The present study explores the free convective oblique Casson fluid over a stretching surface with non-linear thermal radiation effects. The governing physical problem is modelled and transformed into a set of coupled non-linear ordinary differential equations by suitable similarity transformation, which are solved numerically with the help of shooting method keeping the convergence control of 10^(-5) in computations. Influence of pertinent physical parameters on normal, tangential velocity profiles and temperature are expressed through graphs. Physical quantities of interest such as skin friction coefficients and local heat flux are investigated numerically.