Catalysts CuOx/γ,-Al2O3-IH and CuOx/γ/-Al2O3-IM were prepared, characterized, and tested for styrene combustion in the absence and presence of water vapor. The effect of copper valence of the catalysts on the cataly...Catalysts CuOx/γ,-Al2O3-IH and CuOx/γ/-Al2O3-IM were prepared, characterized, and tested for styrene combustion in the absence and presence of water vapor. The effect of copper valence of the catalysts on the catalytic activity for styrene combustion was discussed using the theory of hard soft acids and bases (HSAB). The results showed that the existence of water vapor in feed stream inhibited the catalytic activity for styrene combustion due to the competition adsorption of water molecule. HSAB theory confirmed that the local soft acidity of the catalyst CuOx/^-AI203-1H was much stronger than that of the catalyst CuOx/^-AI203-1M because of the higher content of soft acid Cu+ on its surface, which increased the adsorption ability toward soft base of styrene and reduced the adsorption toward hard base of water vapor, and thus increased the catalytic activity for styrene combustion and weakened the negative influence of water vapor.展开更多
Forming limit diagram (FLD) is an important performance index to describe the maximum limit of principal strains that can be sustained by sheet metals till to the onset of localized necking. It offers a convenient and...Forming limit diagram (FLD) is an important performance index to describe the maximum limit of principal strains that can be sustained by sheet metals till to the onset of localized necking. It offers a convenient and useful tool to predict the forming limit in the sheet metal forming processes. In the present study, FLD has been determined experimentally for Ti?6Al?4V alloy at 400 °C by conducting a Nakazima test with specimens of different widths. Additionally, for theoretical FLD prediction, various anisotropic yield criteria (Barlat 1989, Barlat 1996, Hill 1993) and different hardening models viz., Hollomon power law (HPL), Johnson?Cook (JC), modified Zerilli–Armstrong (m-ZA), modified Arrhenius (m-Arr) models have been developed. Theoretical FLDs have been determined using Marciniak and Kuczynski (M?K) theory incorporating the developed yield criteria and constitutive models. It has been observed that the effect of yield model is more pronounced than the effect of constitutive model for theoretical FLDs prediction. However, the value of thickness imperfection factor (f0) is solely dependent on hardening model. Hill (1993) yield criterion is best suited for FLD prediction in the right hand side region. Moreover, Barlat (1989) yield criterion is best suited for FLD prediction in left hand side region. Therefore, the proposed hybrid FLD in combination with Barlat (1989) and Hill (1993) yield models with m-Arr hardening model is in the best agreement with experimental FLD.展开更多
In this paper,an ab initio,local density functional(LDF)method was used to explore the relationship between the molecular properties of additives and the lubricating performance of aluminum rolling oil.The structural ...In this paper,an ab initio,local density functional(LDF)method was used to explore the relationship between the molecular properties of additives and the lubricating performance of aluminum rolling oil.The structural properties of butyl stearate,dodecanol,docosanol,and methyl dodecanoate were studied according to the density functional theory.The calculated data showed that the atoms in or around the functional groups might be likely the reacting sites.Because of the different functional groups and structure of ester and alcohol,two types of complex additives,dodecanol and butyl stearate,methyl dodecanoate and butyl stearate,respectively,were chosen for studying their tribological properties and performing aluminum cold rolling experiments.The test results agreed with the calculated results very well.The complex ester,viz.methyl dodecanoate and butyl stearate,had the best lubricating performance with a friction coefficient of 0.084 1 and a permissive-rolling thickness of 0.040 mm as compared with that of dodecanol-butyl stearate-base oil formulation.展开更多
Using the reference hypernetted chain (RHNC) integral equation theory and a rigorous stability analysis method, we investigate the phase behavior of a mixture of hard-sphere dipoles and neutral hard spheres based on...Using the reference hypernetted chain (RHNC) integral equation theory and a rigorous stability analysis method, we investigate the phase behavior of a mixture of hard-sphere dipoles and neutral hard spheres based on the correlations of the homogeneous isotropic phase. Lowering the temperature down to the points where the RHNC equations fail to have a solution, several ttuctuations strongly increase. At low densities our results indicate the onset of / chain formation, which is similar with the pure DHS system. At high densities, the results indicate the appearance of isotropic-to-ferroelectric transitions (small neutral hard spheres concentrations) and demixing transitions (large neutral hard spheres concentrations).展开更多
A theoretical method was proposed to extend a bridge density functional approximation (BDFA) for the non-uniform hard sphere fluid to the non-uniform Lennard-Jones (LJ) fluid. The DFT approach for LJ fluid is simp...A theoretical method was proposed to extend a bridge density functional approximation (BDFA) for the non-uniform hard sphere fluid to the non-uniform Lennard-Jones (LJ) fluid. The DFT approach for LJ fluid is simple, quantitatively accurate in a wide range of coexistence phase and external field parameters. Especially, the DFT approach only needs a second order direct correlation function (DCF) of the coexistence bulk fluid as input, and is therefore applicable to the subcritical temperature region. The present theoretical method can be regarded as a non-uniform counterpart of the thermodynamic perturbation theory, in which it is not at the level of the free energy but at the level of the second order DCF.the National Natural Science Foundation of China (No. 20546004) and the Natural Science Foundation of Education Department of Hunan Province (No.04C711).展开更多
Flow field in multilayer gob area, which formed in small hiden-depth, multi-coal layer groups, close distance, hard coal layer, and hard roof, possesses characteristics such as complex, changeable and unstable. Dynami...Flow field in multilayer gob area, which formed in small hiden-depth, multi-coal layer groups, close distance, hard coal layer, and hard roof, possesses characteristics such as complex, changeable and unstable. Dynamic balance theory of local flow field in multilayer gob area was built based on the realistic requirement that the serious threat on current mining coal layer by large-scale spontaneous combustion fire on close spontaneous combustion coal layer group of Datong Coal mining area at the 'di-hard' conditions was caused by small coal pit mining. The kernel was in dynamic balance between flow field pressures of working face and local flow field in multilayer gob area was kept by transformation. Corresponding technology and set of devices were developed.展开更多
Based on the density functional theory,we described here a method to investigate the quantitative relationship between nucleophilicity/basicity and HSAB-theory-based properties of compounds with lone-pair electrons.De...Based on the density functional theory,we described here a method to investigate the quantitative relationship between nucleophilicity/basicity and HSAB-theory-based properties of compounds with lone-pair electrons.Descriptors including global softness,Fukui function,local softness and local mulliken charge were calculated at SVWN/DN~* level of DFT with PC Spartan Pro.Nucleophilicity and basicity of 28 selected compounds were classified based on intensity.BP algorithm of artificial neural network(ANN) was employed to study the relationship between the descriptors and nucleophilicity/basicity.Cross-validation was carried out to avoid the over-fitting in training of ANN.A BP network was trained to quantify the relationship between HSAB-theory-based properties and nucleophilicity/basicity of compounds with lone-pair electrons.The results show that the prediction based on the network matches with the experimental results well.The local softness and Fukui function have a better relationship with nucleophilicity and local mulliken charge than with the basicity.The trained BP network could be utilized for predicting the nucleophilicity/basicity of compounds or functional groups with lone-pair electrons.展开更多
OBJECTIVE:To investigate the correlation between the patterns of Traditional Chinese Medicine(TCM)syndromes and the serum concentration of zinc,iron,copper and magnesium of patients with chronic hepatitis B(CHB) and h...OBJECTIVE:To investigate the correlation between the patterns of Traditional Chinese Medicine(TCM)syndromes and the serum concentration of zinc,iron,copper and magnesium of patients with chronic hepatitis B(CHB) and hepatitis B virus(HBV)-induced liver cirrhosis.METHODS:A total of 86 patients were included in the study between March 1,2009 and January 1,2010.All were diagnosed with CHB or HBV-induced liver cirrhosis according to the diagnosis standard of the Chinese Medical Association.Fasting serum concentrations of zinc,iron,copper and magnesium were measured.Patients were classified into different patterns of TCM symptoms according to TCM theory and clinical experience.RESULTS:In the HBV-induced liver cirrhosis group,the mean zinc concentration in patients with the TCM pattern of stagnation of fluid-Dampness was lower than that in patients with obstruction of collaterals by Blood stasis(P < 0.034).In the CHB group,the mean magnesium concentration in patients with toxic Heat flourishing was significantly lower than that in those with Damp-Heat in the Liver and Gallbladder,and those with Liver depression and Spleen deficiency(P < 0.021).The concentrations of iron and copper showed little difference among the different TCM symptom patterns.CONCLUSION:The serum zinc and magnesium concentrations correlated with certain TCM patterns of symptoms in patients with HBV-induced liver cirrhosis and CHB.It may be helpful to interpret the pathogenic change in the TCM symptom patterns in liver cirrhosis and CHB,and also to conduct clinical treatment of the diseases based on identified TCM patterns.展开更多
This study is about an analytical attempt that explores the two-dimensional concentration distribution of a solute in an open channel flow.The solute undergoes reversible sorption at the channel bed.The method of mult...This study is about an analytical attempt that explores the two-dimensional concentration distribution of a solute in an open channel flow.The solute undergoes reversible sorption at the channel bed.The method of multiple scales is used to find the two-dimensional concentration distribution,which is important for modem day application in industry,environmental risk assessment,etc.Study deduces an analytic expression of two-dimensional concentration distribution for an open channel flow with sorptive channel bed.Effects of retention parameter,Darnkohler number on the solute dispersion are also discussed in this paper.Results reveal that slow or strong kinetics(small value of Darnkohler number)increases solute dispersion.It is also observed.that for slow phase exchange kinetics between bulk flow and small retentive channel bed,solute concentration distribution will uniform faster than their inert counterpart.展开更多
The internal length scale(ILS)is a dominant parameter in strain gradient plasticity(SGP)theories,which helps to successfully explain the size effect of metals at the microscale.However,the ILS is usually introduced in...The internal length scale(ILS)is a dominant parameter in strain gradient plasticity(SGP)theories,which helps to successfully explain the size effect of metals at the microscale.However,the ILS is usually introduced into strain gradient frameworks for dimensional consistency and is model-dependent.Even now,its physical meaning,connection with the microstructure of the material,and dependence on the strain level have not been thoroughly elucidated.In the current work,Aifantis'SGP model is reformulated by incorporating a recently proposed power-law relation for strain-dependent ILS.A further extension of Aifantis'SGP model by including the grain size effect is conducted according to the Hall-Petch formulation,and then the predictions are compared with torsion experiments of thin wires.It is revealed that the ILS depends on the sample size and grain size simultaneously;these dependencies are dominated by the dislocation spacing and can be well described through the strain hardenmg exponent.Furthermore,both the original and generalized Aifantis models provide larger estimated values for the ILS than Fleck-Hutchinson's theory.展开更多
基金Supported by the National Natural Science Foundation of China(21366008)the Foundation of Guizhou University((2010)040)the Science & Technology Foundation of Guizhou Province((2012)2152)
文摘Catalysts CuOx/γ,-Al2O3-IH and CuOx/γ/-Al2O3-IM were prepared, characterized, and tested for styrene combustion in the absence and presence of water vapor. The effect of copper valence of the catalysts on the catalytic activity for styrene combustion was discussed using the theory of hard soft acids and bases (HSAB). The results showed that the existence of water vapor in feed stream inhibited the catalytic activity for styrene combustion due to the competition adsorption of water molecule. HSAB theory confirmed that the local soft acidity of the catalyst CuOx/^-AI203-1H was much stronger than that of the catalyst CuOx/^-AI203-1M because of the higher content of soft acid Cu+ on its surface, which increased the adsorption ability toward soft base of styrene and reduced the adsorption toward hard base of water vapor, and thus increased the catalytic activity for styrene combustion and weakened the negative influence of water vapor.
基金The financial support received for this research work from Department of Science and Technology (DST), Government of India, SERB-DST, SR/FTP/ETA0056/2011
文摘Forming limit diagram (FLD) is an important performance index to describe the maximum limit of principal strains that can be sustained by sheet metals till to the onset of localized necking. It offers a convenient and useful tool to predict the forming limit in the sheet metal forming processes. In the present study, FLD has been determined experimentally for Ti?6Al?4V alloy at 400 °C by conducting a Nakazima test with specimens of different widths. Additionally, for theoretical FLD prediction, various anisotropic yield criteria (Barlat 1989, Barlat 1996, Hill 1993) and different hardening models viz., Hollomon power law (HPL), Johnson?Cook (JC), modified Zerilli–Armstrong (m-ZA), modified Arrhenius (m-Arr) models have been developed. Theoretical FLDs have been determined using Marciniak and Kuczynski (M?K) theory incorporating the developed yield criteria and constitutive models. It has been observed that the effect of yield model is more pronounced than the effect of constitutive model for theoretical FLDs prediction. However, the value of thickness imperfection factor (f0) is solely dependent on hardening model. Hill (1993) yield criterion is best suited for FLD prediction in the right hand side region. Moreover, Barlat (1989) yield criterion is best suited for FLD prediction in left hand side region. Therefore, the proposed hybrid FLD in combination with Barlat (1989) and Hill (1993) yield models with m-Arr hardening model is in the best agreement with experimental FLD.
基金the financial support of this study provided by the National Natural Science Foundation of China(No.51274037)the Cooperation Program between USTB and SINOPEC(No.112116)
文摘In this paper,an ab initio,local density functional(LDF)method was used to explore the relationship between the molecular properties of additives and the lubricating performance of aluminum rolling oil.The structural properties of butyl stearate,dodecanol,docosanol,and methyl dodecanoate were studied according to the density functional theory.The calculated data showed that the atoms in or around the functional groups might be likely the reacting sites.Because of the different functional groups and structure of ester and alcohol,two types of complex additives,dodecanol and butyl stearate,methyl dodecanoate and butyl stearate,respectively,were chosen for studying their tribological properties and performing aluminum cold rolling experiments.The test results agreed with the calculated results very well.The complex ester,viz.methyl dodecanoate and butyl stearate,had the best lubricating performance with a friction coefficient of 0.084 1 and a permissive-rolling thickness of 0.040 mm as compared with that of dodecanol-butyl stearate-base oil formulation.
文摘Using the reference hypernetted chain (RHNC) integral equation theory and a rigorous stability analysis method, we investigate the phase behavior of a mixture of hard-sphere dipoles and neutral hard spheres based on the correlations of the homogeneous isotropic phase. Lowering the temperature down to the points where the RHNC equations fail to have a solution, several ttuctuations strongly increase. At low densities our results indicate the onset of / chain formation, which is similar with the pure DHS system. At high densities, the results indicate the appearance of isotropic-to-ferroelectric transitions (small neutral hard spheres concentrations) and demixing transitions (large neutral hard spheres concentrations).
文摘A theoretical method was proposed to extend a bridge density functional approximation (BDFA) for the non-uniform hard sphere fluid to the non-uniform Lennard-Jones (LJ) fluid. The DFT approach for LJ fluid is simple, quantitatively accurate in a wide range of coexistence phase and external field parameters. Especially, the DFT approach only needs a second order direct correlation function (DCF) of the coexistence bulk fluid as input, and is therefore applicable to the subcritical temperature region. The present theoretical method can be regarded as a non-uniform counterpart of the thermodynamic perturbation theory, in which it is not at the level of the free energy but at the level of the second order DCF.the National Natural Science Foundation of China (No. 20546004) and the Natural Science Foundation of Education Department of Hunan Province (No.04C711).
基金Supported by the Key Projects of the National Natural Science Foundation of China (50834002)
文摘Flow field in multilayer gob area, which formed in small hiden-depth, multi-coal layer groups, close distance, hard coal layer, and hard roof, possesses characteristics such as complex, changeable and unstable. Dynamic balance theory of local flow field in multilayer gob area was built based on the realistic requirement that the serious threat on current mining coal layer by large-scale spontaneous combustion fire on close spontaneous combustion coal layer group of Datong Coal mining area at the 'di-hard' conditions was caused by small coal pit mining. The kernel was in dynamic balance between flow field pressures of working face and local flow field in multilayer gob area was kept by transformation. Corresponding technology and set of devices were developed.
基金National Science & Technology Major Project of China(Grant No.2009ZX09501-002)National Natural Science Foundation of China(Grant No.20802006).
文摘Based on the density functional theory,we described here a method to investigate the quantitative relationship between nucleophilicity/basicity and HSAB-theory-based properties of compounds with lone-pair electrons.Descriptors including global softness,Fukui function,local softness and local mulliken charge were calculated at SVWN/DN~* level of DFT with PC Spartan Pro.Nucleophilicity and basicity of 28 selected compounds were classified based on intensity.BP algorithm of artificial neural network(ANN) was employed to study the relationship between the descriptors and nucleophilicity/basicity.Cross-validation was carried out to avoid the over-fitting in training of ANN.A BP network was trained to quantify the relationship between HSAB-theory-based properties and nucleophilicity/basicity of compounds with lone-pair electrons.The results show that the prediction based on the network matches with the experimental results well.The local softness and Fukui function have a better relationship with nucleophilicity and local mulliken charge than with the basicity.The trained BP network could be utilized for predicting the nucleophilicity/basicity of compounds or functional groups with lone-pair electrons.
文摘OBJECTIVE:To investigate the correlation between the patterns of Traditional Chinese Medicine(TCM)syndromes and the serum concentration of zinc,iron,copper and magnesium of patients with chronic hepatitis B(CHB) and hepatitis B virus(HBV)-induced liver cirrhosis.METHODS:A total of 86 patients were included in the study between March 1,2009 and January 1,2010.All were diagnosed with CHB or HBV-induced liver cirrhosis according to the diagnosis standard of the Chinese Medical Association.Fasting serum concentrations of zinc,iron,copper and magnesium were measured.Patients were classified into different patterns of TCM symptoms according to TCM theory and clinical experience.RESULTS:In the HBV-induced liver cirrhosis group,the mean zinc concentration in patients with the TCM pattern of stagnation of fluid-Dampness was lower than that in patients with obstruction of collaterals by Blood stasis(P < 0.034).In the CHB group,the mean magnesium concentration in patients with toxic Heat flourishing was significantly lower than that in those with Damp-Heat in the Liver and Gallbladder,and those with Liver depression and Spleen deficiency(P < 0.021).The concentrations of iron and copper showed little difference among the different TCM symptom patterns.CONCLUSION:The serum zinc and magnesium concentrations correlated with certain TCM patterns of symptoms in patients with HBV-induced liver cirrhosis and CHB.It may be helpful to interpret the pathogenic change in the TCM symptom patterns in liver cirrhosis and CHB,and also to conduct clinical treatment of the diseases based on identified TCM patterns.
文摘This study is about an analytical attempt that explores the two-dimensional concentration distribution of a solute in an open channel flow.The solute undergoes reversible sorption at the channel bed.The method of multiple scales is used to find the two-dimensional concentration distribution,which is important for modem day application in industry,environmental risk assessment,etc.Study deduces an analytic expression of two-dimensional concentration distribution for an open channel flow with sorptive channel bed.Effects of retention parameter,Darnkohler number on the solute dispersion are also discussed in this paper.Results reveal that slow or strong kinetics(small value of Darnkohler number)increases solute dispersion.It is also observed.that for slow phase exchange kinetics between bulk flow and small retentive channel bed,solute concentration distribution will uniform faster than their inert counterpart.
文摘The internal length scale(ILS)is a dominant parameter in strain gradient plasticity(SGP)theories,which helps to successfully explain the size effect of metals at the microscale.However,the ILS is usually introduced into strain gradient frameworks for dimensional consistency and is model-dependent.Even now,its physical meaning,connection with the microstructure of the material,and dependence on the strain level have not been thoroughly elucidated.In the current work,Aifantis'SGP model is reformulated by incorporating a recently proposed power-law relation for strain-dependent ILS.A further extension of Aifantis'SGP model by including the grain size effect is conducted according to the Hall-Petch formulation,and then the predictions are compared with torsion experiments of thin wires.It is revealed that the ILS depends on the sample size and grain size simultaneously;these dependencies are dominated by the dislocation spacing and can be well described through the strain hardenmg exponent.Furthermore,both the original and generalized Aifantis models provide larger estimated values for the ILS than Fleck-Hutchinson's theory.