The molecular geometries and electronic structures of 30 nitrobenzenes have been calculated by using semi-empirical MO AM1 and PM3 methods. EHOMO, ELUMO, ENHOMO, ENLUMO, AE, QNO2, Qc and V were selected as the structu...The molecular geometries and electronic structures of 30 nitrobenzenes have been calculated by using semi-empirical MO AM1 and PM3 methods. EHOMO, ELUMO, ENHOMO, ENLUMO, AE, QNO2, Qc and V were selected as the structural descriptors. The acute toxicity （-log/C50） of nitrobenzenes to tetrahymena pyriformis along with the above eight structural parameters was used to establish the quantitative structure-activity relationships （QSARs）. The results indicate that the established model based on AM I method is superior to that on PM3 method not only for the stability but also for the predictive powers of the model. Based on AM1 parameters, a further classifying discussion was presented for the study of nitrobenzene toxic mechanism. The results show that the substituents, nitro group and halogen substituents on the aromatic ring are crucial to the chemicals＇ toxicity. For nitrobenzenes without halogen or other substituent, the reduction of nitro group is the main route. However, for those with halogen substituents, their next lowest unoccupied molecular orbital may take part in the toxic action betweeen the chemicals and macromolecules, and ENLUMO has the most important effect on these chemicals＇ toxicity.展开更多
The leaching kinetics of silver and lead simultaneously from zinc residue by chloride was investigated.The effects of stirring speed,temperature,sodium chloride concentration,particle size and liquid/solid ratio on Ag...The leaching kinetics of silver and lead simultaneously from zinc residue by chloride was investigated.The effects of stirring speed,temperature,sodium chloride concentration,particle size and liquid/solid ratio on Ag and Pb dissolution in sodium chloride were studied.It was determined that the dissolution rates increased with increasing sodium chloride concentration,temperature and decreasing particle size.The dissolution kinetics followed a shrinking core model,with inter-diffusion through gangue layer as the rate determining step.This finding is in accordance with the apparent activation energy(E_a) of 26.8 kJ·mol^(-1)(Ag) and 26.5 kJ·mol^(-1)(Pb),and a linear relationship between the rate constant and the reciprocal of squared particle size.The orders of reaction with respect to sodium chloride concentration,temperature and particle size were also achieved.The rate of reaction based on diffusion-controlled process can be expressed by semi-empirical equations.展开更多
The diffusion coefficients of l-lysine hydrochloride and I-arginine hydrochloride in their aqueous solutions at 25℃ were determined by the metallic diaphragm cell method which is characterized by accuracy, promptness...The diffusion coefficients of l-lysine hydrochloride and I-arginine hydrochloride in their aqueous solutions at 25℃ were determined by the metallic diaphragm cell method which is characterized by accuracy, promptness and convenience. Meanwhile, the densities and viscosities of the solutions were also determined. Based on all these data a semi-empirical model for correlating the diffusion coefficients of solid organic salts in their aqueous solutions at 25℃ was proposed. The fitting result of this model is comparatively satisfactory. Compared to a former model, Gordon Model, this model can avoid a number of difficulties and arduous work.展开更多
Controlling the content of athermal martensite and retained austenite is important to improving the mechanical properties of high-strength steels,but a mechanism for the accurate description of martensitic transformat...Controlling the content of athermal martensite and retained austenite is important to improving the mechanical properties of high-strength steels,but a mechanism for the accurate description of martensitic transformation during the cooling process must be addressed.At present,frequently used semi-empirical kinetics models suffer from huge errors at the beginning of transformation,and most of them fail to exhibit the sigmoidal shape characteristic of transformation curves.To describe the martensitic transformation process accurately,based on the Magee model,we introduced the changes in the nucleation activation energy of martensite with temperature,which led to the varying nucleation rates of this model during martensitic transformation.According to the calculation results,the relative error of the modified model for the martensitic transformation kinetics curves of Fe-C-X(X = Ni,Cr,Mn,Si) alloys reached 9.5% compared with those measured via the thermal expansion method.The relative error was approximately reduced by two-thirds compared with that of the Magee model.The incorporation of nucleation activation energy into the kinetics model contributes to the improvement of its precision.展开更多
Floodplain lakes are important water storage areas in lowland regions that often undergo geomorphologic evolution,and timely topographic data are generally unavailable.In this study,to assess the impacts of lakebed de...Floodplain lakes are important water storage areas in lowland regions that often undergo geomorphologic evolution,and timely topographic data are generally unavailable.In this study,to assess the impacts of lakebed deformation on hydraulic performance in Dongting Lake,a set of semi-empirical methods was proposed to establish performance graphs(PGs)using only hydrological data.These methods were used to evaluate the changes in water level,storage capacity,and flood detention ability in Dongting Lake caused by topographic adjustment after the Three Gorges Reservoir impoundment.These methods showed that PGs can effectively simulate the water level and outflow processes of Dongting Lake with Nash-Sutcliffe efficiency coefficients(NSEs)above 0.9.A comparison of the estimated water level and discharge using PGs from different periods suggested that bed erosion in Dongting Lake caused water level decreases of 0.18 m and 0.32 m during the flood and dry seasons,respectively.Because the magnitude of erosion at high elevations in the lake is small,the impacts of bed adjustment on the storage capacity and flood detention ability are not currently significant.This study showed that the hydraulic performance of a floodplain lake can be evaluated independently of topographic data under the condition of no reverse flows or negative watersurface slopes.展开更多
Sea ice thickness is one of the most important input parameters for the prevention and mitigation of sea ice disasters and the prediction of local sea environments and climates. Estimating the sea ice thickness is cur...Sea ice thickness is one of the most important input parameters for the prevention and mitigation of sea ice disasters and the prediction of local sea environments and climates. Estimating the sea ice thickness is currently the most important issue in the study of sea ice remote sensing. With the Bohai Sea as the study area, a semiempirical model of the sea ice thickness（SEMSIT） that can be used to estimate the thickness of first-year ice based on existing water depth estimation models and hyperspectral remote sensing data according to an optical radiative transfer process in sea ice is proposed. In the model, the absorption and scattering properties of sea ice in different bands（spectral dimension information） are utilized. An integrated attenuation coefficient at the pixel level is estimated using the height of the reflectance peak at 1 088 nm. In addition, the surface reflectance of sea ice at the pixel level is estimated using the 1 550–1 750 nm band reflectance. The model is used to estimate the sea ice thickness with Hyperion images. The first validation results suggest that the proposed model and parameterization scheme can effectively reduce the estimation error associated with the sea ice thickness that is caused by temporal and spatial heterogeneities in the integrated attenuation coefficient and sea ice surface. A practical semi-empirical model and parameterization scheme that may be feasible for the sea ice thickness estimation using hyperspectral remote sensing data are potentially provided.展开更多
Fault parameters are important in earthquake hazard analysis.In this paper,theoretical relationships between moment magnitude and fault parameters including subsurface rupture length,downdip rupture width,rupture area...Fault parameters are important in earthquake hazard analysis.In this paper,theoretical relationships between moment magnitude and fault parameters including subsurface rupture length,downdip rupture width,rupture area,and average slip over the fault surface are deduced based on seismological theory.These theoretical relationships are further simplified by applying similarity conditions and an unique form is established.Then,combining the simplified theoretical relationships between moment magnitude and fault parameters with seismic source data selected in this study,a practical semi-empirical relationship is established.The seismic source data selected is also to used to derive empirical relationships between moment magnitude and fault parameters by the ordinary least square regression method.Comparisons between semi-empirical relationships and empirical relationships show that the former depict distribution trends of data better than the latter.It is also observed that downdip rupture widths of strike slip faults are saturated when moment magnitude is more than 7.0,but downdip rupture widths of dip slip faults are not saturated in the molnent magnitude rangcs of this study.展开更多
A basic calculation procedure for the MOSMO method under CNDO/2 approximation is presented in this paper,and performed by using the same parameters as those used in the ordinary CNDO/2 LCAO-MO calculation.The calculat...A basic calculation procedure for the MOSMO method under CNDO/2 approximation is presented in this paper,and performed by using the same parameters as those used in the ordinary CNDO/2 LCAO-MO calculation.The calculated results on the whole are close to those obtained by use of the ordinary CNDO/2 LCAO-MO calculation,illustrating that the presented procedure is reasonable.Due to its simplicity,the presented calculation procedure may be feasible even in very large molecular s ystems.展开更多
Degradation prediction of proton exchange membrane fuel cell(PEMFC)stack is of great significance for improving the rest useful life.In this study,a PEMFC system including a stack of 300 cells and subsystems has been ...Degradation prediction of proton exchange membrane fuel cell(PEMFC)stack is of great significance for improving the rest useful life.In this study,a PEMFC system including a stack of 300 cells and subsystems has been tested under semi-steady operations for about 931 h.Then,two different models are respectively established based on semi-empirical method and data-driven method to investigate the degradation of stack performance.It is found that the root mean square error(RMSE)of the semi-empirical model in predicting the stack voltage is around 1.0 V,while the predicted voltage has no local dynamic characteristics,which can only reflect the overall degradation trend of stack performance.The RMSE of short-term voltage degradation predicted by the DDM can be less than 1.0 V,and the predicted voltage has accurate local variation characteristics.However,for the long-term prediction,the error will accumulate with the iterations and the deviation of the predicted voltage begins to fluctuate gradually,and the RMSE for the long-term predictions can increase to 1.63 V.Based on the above characteristics of the two models,a hybrid prediction model is further developed.The prediction results of the semi-empirical model are used to modify the input of the data-driven model,which can effectively improve the oscillation of prediction results of the data-driven model during the long-term degradation.It is found that the hybrid model has good error distribution(RSEM=0.8144 V,R2=0.8258)and local performance dynamic characteristics which can be used to predict the process of long-term stack performance degradation.展开更多
The performance of lithium-sulfur battery is restricted by the lower value of electrode conductance and the sluggish LiPSs degradation kinetics.Unfortunately,the degradation rate of polysulfides was mostly attributed ...The performance of lithium-sulfur battery is restricted by the lower value of electrode conductance and the sluggish LiPSs degradation kinetics.Unfortunately,the degradation rate of polysulfides was mostly attributed to the catalytic energy barrier in previous,which is unable to give accurate predictions on the performance of lithium-sulfur battery.Thereby,a quantitative framework relating the battery performance to catalytic energy barrier and electrical conductivity of the cathode host is developed here to quantitate the tendency.As the model compound,calculated-Ti_(4)O_(7)(c-Ti_(4)O_(7))has the highest comprehensive index with excellent electrical conductivity,although the catalytic energy barrier is not ideal.Through inputting the experimental properties such as impedance and charge/discharge data into the as-build model,the final conclusion is still in line with our prediction that Ti_(4)O_(7)host shows the most excellent electrochemical performance.Therefore,the accurate model here would be attainable to design lithium-sulfur cathode materials with a bottom–up manner.展开更多
By use of the high-resolution spectral data obtained with THEMIS on 2002 September 5, the spectra and characteristics of five well-observed microflares have been analyzed. Our results indicate that some of them are lo...By use of the high-resolution spectral data obtained with THEMIS on 2002 September 5, the spectra and characteristics of five well-observed microflares have been analyzed. Our results indicate that some of them are located near the longitudinal magnetic polarity inversion lines. All the microflares are accompanied by mass motions. The most obvious characteristic of the Hα microflare spectra is the emission at the center of both Hα and CaⅡ 8542A lines. For the first time both thermal and non-thermal semi-empirical atmospheric models for the conspicuous and faint microflares are computed. In computing the non-thermal models, we assume that the electron beam resulting from magnetic reconnection is produced in the chromosphere, because it requires lower energies for the injected particles. It is found there is obvious heating in the low chromosphere. The temperature enhancement is about 1000-2200 K in the thermal models. If the non-thermal effects are included, then the required temperature increase can be reduced by 100-150 K. These imply that the Hα microflares can probably be produced by magnetic reconnection in the solar lower atmosphere. The radiative and kinetic energies of the Hα microflares are estimated and the total energy is found to be 10^27 - 4× 10^28 erg.展开更多
Current pavement design methods do not allow for the reduction of early deformation of the surface layers of bituminous pavements in the city of Ouagadougou. Weather conditions combined with traffic, particularly duri...Current pavement design methods do not allow for the reduction of early deformation of the surface layers of bituminous pavements in the city of Ouagadougou. Weather conditions combined with traffic, particularly during heat waves, are factors. The temperature at the surface of the bituminous pavement can reach 62˚C but the complex modulus associated with this temperature is not taken into account in the design, hence the interest in proposing laws of dependence of the complex moduli is taken into account in the maximum temperatures of the pavement surface. The objective of this paper is to propose an experimental method to determine the temperature dependence of the complex moduli of asphalt mixes for temperatures between 40˚C and 70˚C. This experimental method consists of performing axial compression tests on cylindrical asphalt specimens. It was applied to three different formulas of bituminous mixes, intended for the wearing course, obtained from mixes of crushed granites, granular classes 6/10, 4/6 and 0/4, pure bitumens of grade 50/70, 35/50 and modified bitumen of grade 10/65. The comparative study of the experimental results obtained with the results of a semi-empirical methodology revealed a root mean square deviation from the mean of between 6.58% and 14.8% of the norms of the complex moduli (modulus of rigidity) of the asphalt mixes for a fixed frequency of solicitations of 10 Hz. The consistency of these results with data from the literature led to the initial conclusion that asphalt mixes formulated with 35/50 and 10/65 bitumen would have better compressive strength than those formulated with 50/70 bitumen, for exposure temperatures between 40˚C and 70˚C. This experimental approach could be an alternative to the complex modulus test for determining the modulus of rigidity for design purposes under real pavement exposure conditions in the city of Ouagadougou during heat waves.展开更多
Salt-affected soils, caused by natural or human activities, are a common environmental hazard in semi-arid and arid landscapes. Excess salts in soils affect plant growth and production, soil and water quality and, the...Salt-affected soils, caused by natural or human activities, are a common environmental hazard in semi-arid and arid landscapes. Excess salts in soils affect plant growth and production, soil and water quality and, therefore, increase soil erosion and land degradation. This research investigates the performance of five different semi-empirical predictive models for soil salinity spatial distribution mapping in arid environment using OLI sensor image data. This is the first attempt to test remote sensing based semi-empirical salinity predictive models in this area: the Kingdom of Bahrain. To achieve our objectives, OLI data were standardized from the atmosphere interferences, the sensor radiometric drift, and the topographic and geometric distortions. Then, the five semi-empirical predictive models based on the Normalized Difference Salinity Index (NDSI), the Salinity Index-ASTER (SI-ASTER), the Salinity Index-1 (SI-1), the Soil Salinity and Sodicity Index-1 and Index-2 (SSSI-1 and SSSI-2), developed for slight and moderate salinity in agricultural land, were implemented and applied to OLI image data. For validation purposes, a fieldwork was organized and different important spots-locations representing different salinity levels were visited, photographed, and localized using an accurate GPS (σ ≤ ±30 cm). Based on this a priori knowledge of the soil salinity, six validation sites were selected to reflect non-saline, low, moderate, high and extreme salinity classes, descriptive statistics extracted from polygons and/or transects over these sites were used. The obtained results showed that the models based on NDSI, SI-1 and SI-ASTER all failed to detect salinity bounds for both extreme salinity (Sabkhah) and non-saline conditions. In Fact, NDSI and SI-ASTER gave respectively only 35% dS/m and 25% dS/m in extreme salinity validation site, while SI-1 and SI-ASTER indicated 38% dS/m and 39% dS/m in non-saline validation site. Therefore, these three models were deemed inadequate for the study site. However, both SSSI展开更多
In this work, the non-isothermal dissolution kinetics of the sigma phase in duplex stainless steels has been studied and modelled. A semi-empirical model is proposed to describe the kinetics of sigma phase precipitati...In this work, the non-isothermal dissolution kinetics of the sigma phase in duplex stainless steels has been studied and modelled. A semi-empirical model is proposed to describe the kinetics of sigma phase precipitation/dissolution during continuous heating starting from the isothermal transformation kinetics. The proposed model, which presumes validity of the additivity rule, is validated by means of experimental investigations. A good agreement is found between experimental and analytical results.展开更多
基金This work was supported by the National Natural Science Foundation of China (No.10576030)
文摘The molecular geometries and electronic structures of 30 nitrobenzenes have been calculated by using semi-empirical MO AM1 and PM3 methods. EHOMO, ELUMO, ENHOMO, ENLUMO, AE, QNO2, Qc and V were selected as the structural descriptors. The acute toxicity （-log/C50） of nitrobenzenes to tetrahymena pyriformis along with the above eight structural parameters was used to establish the quantitative structure-activity relationships （QSARs）. The results indicate that the established model based on AM I method is superior to that on PM3 method not only for the stability but also for the predictive powers of the model. Based on AM1 parameters, a further classifying discussion was presented for the study of nitrobenzene toxic mechanism. The results show that the substituents, nitro group and halogen substituents on the aromatic ring are crucial to the chemicals＇ toxicity. For nitrobenzenes without halogen or other substituent, the reduction of nitro group is the main route. However, for those with halogen substituents, their next lowest unoccupied molecular orbital may take part in the toxic action betweeen the chemicals and macromolecules, and ENLUMO has the most important effect on these chemicals＇ toxicity.
基金supported by the Natural Science Foundation of Shandong Province,China (No.ZR2010EL006)High Education Science Technology Program of Shangdong Province (No. J12LA04)
文摘The leaching kinetics of silver and lead simultaneously from zinc residue by chloride was investigated.The effects of stirring speed,temperature,sodium chloride concentration,particle size and liquid/solid ratio on Ag and Pb dissolution in sodium chloride were studied.It was determined that the dissolution rates increased with increasing sodium chloride concentration,temperature and decreasing particle size.The dissolution kinetics followed a shrinking core model,with inter-diffusion through gangue layer as the rate determining step.This finding is in accordance with the apparent activation energy(E_a) of 26.8 kJ·mol^(-1)(Ag) and 26.5 kJ·mol^(-1)(Pb),and a linear relationship between the rate constant and the reciprocal of squared particle size.The orders of reaction with respect to sodium chloride concentration,temperature and particle size were also achieved.The rate of reaction based on diffusion-controlled process can be expressed by semi-empirical equations.
文摘The diffusion coefficients of l-lysine hydrochloride and I-arginine hydrochloride in their aqueous solutions at 25℃ were determined by the metallic diaphragm cell method which is characterized by accuracy, promptness and convenience. Meanwhile, the densities and viscosities of the solutions were also determined. Based on all these data a semi-empirical model for correlating the diffusion coefficients of solid organic salts in their aqueous solutions at 25℃ was proposed. The fitting result of this model is comparatively satisfactory. Compared to a former model, Gordon Model, this model can avoid a number of difficulties and arduous work.
基金financially supported by the National Natural Science Foundation of China(No.U2102212)the Shanghai Rising-Star Program(No.21QA1403200)。
文摘Controlling the content of athermal martensite and retained austenite is important to improving the mechanical properties of high-strength steels,but a mechanism for the accurate description of martensitic transformation during the cooling process must be addressed.At present,frequently used semi-empirical kinetics models suffer from huge errors at the beginning of transformation,and most of them fail to exhibit the sigmoidal shape characteristic of transformation curves.To describe the martensitic transformation process accurately,based on the Magee model,we introduced the changes in the nucleation activation energy of martensite with temperature,which led to the varying nucleation rates of this model during martensitic transformation.According to the calculation results,the relative error of the modified model for the martensitic transformation kinetics curves of Fe-C-X(X = Ni,Cr,Mn,Si) alloys reached 9.5% compared with those measured via the thermal expansion method.The relative error was approximately reduced by two-thirds compared with that of the Magee model.The incorporation of nucleation activation energy into the kinetics model contributes to the improvement of its precision.
基金National Natural Science Foundation of China,No.51879198The Follow-up Research Program for the Three Gorges Project from the Ministry of Water Resources of China,No.12630100100020J005。
文摘Floodplain lakes are important water storage areas in lowland regions that often undergo geomorphologic evolution,and timely topographic data are generally unavailable.In this study,to assess the impacts of lakebed deformation on hydraulic performance in Dongting Lake,a set of semi-empirical methods was proposed to establish performance graphs(PGs)using only hydrological data.These methods were used to evaluate the changes in water level,storage capacity,and flood detention ability in Dongting Lake caused by topographic adjustment after the Three Gorges Reservoir impoundment.These methods showed that PGs can effectively simulate the water level and outflow processes of Dongting Lake with Nash-Sutcliffe efficiency coefficients(NSEs)above 0.9.A comparison of the estimated water level and discharge using PGs from different periods suggested that bed erosion in Dongting Lake caused water level decreases of 0.18 m and 0.32 m during the flood and dry seasons,respectively.Because the magnitude of erosion at high elevations in the lake is small,the impacts of bed adjustment on the storage capacity and flood detention ability are not currently significant.This study showed that the hydraulic performance of a floodplain lake can be evaluated independently of topographic data under the condition of no reverse flows or negative watersurface slopes.
基金The National Natural Science Fundation of China under contract No.41306091the Public Science and Technology Research Funds Projects of Ocean under contract Nos 201105016 and 201505019
文摘Sea ice thickness is one of the most important input parameters for the prevention and mitigation of sea ice disasters and the prediction of local sea environments and climates. Estimating the sea ice thickness is currently the most important issue in the study of sea ice remote sensing. With the Bohai Sea as the study area, a semiempirical model of the sea ice thickness（SEMSIT） that can be used to estimate the thickness of first-year ice based on existing water depth estimation models and hyperspectral remote sensing data according to an optical radiative transfer process in sea ice is proposed. In the model, the absorption and scattering properties of sea ice in different bands（spectral dimension information） are utilized. An integrated attenuation coefficient at the pixel level is estimated using the height of the reflectance peak at 1 088 nm. In addition, the surface reflectance of sea ice at the pixel level is estimated using the 1 550–1 750 nm band reflectance. The model is used to estimate the sea ice thickness with Hyperion images. The first validation results suggest that the proposed model and parameterization scheme can effectively reduce the estimation error associated with the sea ice thickness that is caused by temporal and spatial heterogeneities in the integrated attenuation coefficient and sea ice surface. A practical semi-empirical model and parameterization scheme that may be feasible for the sea ice thickness estimation using hyperspectral remote sensing data are potentially provided.
基金Ministry of Science and Technology of China(Grant No.2002DIB30076)China Seismological Bureau(Grant No.201009)
文摘Fault parameters are important in earthquake hazard analysis.In this paper,theoretical relationships between moment magnitude and fault parameters including subsurface rupture length,downdip rupture width,rupture area,and average slip over the fault surface are deduced based on seismological theory.These theoretical relationships are further simplified by applying similarity conditions and an unique form is established.Then,combining the simplified theoretical relationships between moment magnitude and fault parameters with seismic source data selected in this study,a practical semi-empirical relationship is established.The seismic source data selected is also to used to derive empirical relationships between moment magnitude and fault parameters by the ordinary least square regression method.Comparisons between semi-empirical relationships and empirical relationships show that the former depict distribution trends of data better than the latter.It is also observed that downdip rupture widths of strike slip faults are saturated when moment magnitude is more than 7.0,but downdip rupture widths of dip slip faults are not saturated in the molnent magnitude rangcs of this study.
文摘A basic calculation procedure for the MOSMO method under CNDO/2 approximation is presented in this paper,and performed by using the same parameters as those used in the ordinary CNDO/2 LCAO-MO calculation.The calculated results on the whole are close to those obtained by use of the ordinary CNDO/2 LCAO-MO calculation,illustrating that the presented procedure is reasonable.Due to its simplicity,the presented calculation procedure may be feasible even in very large molecular s ystems.
基金supported by the National Key Research and Development Program of China(Grant No.SQ2021YFE011145)the Science and Technology Development Program of Jilin Province(Grant No.20200501010GX).
文摘Degradation prediction of proton exchange membrane fuel cell(PEMFC)stack is of great significance for improving the rest useful life.In this study,a PEMFC system including a stack of 300 cells and subsystems has been tested under semi-steady operations for about 931 h.Then,two different models are respectively established based on semi-empirical method and data-driven method to investigate the degradation of stack performance.It is found that the root mean square error(RMSE)of the semi-empirical model in predicting the stack voltage is around 1.0 V,while the predicted voltage has no local dynamic characteristics,which can only reflect the overall degradation trend of stack performance.The RMSE of short-term voltage degradation predicted by the DDM can be less than 1.0 V,and the predicted voltage has accurate local variation characteristics.However,for the long-term prediction,the error will accumulate with the iterations and the deviation of the predicted voltage begins to fluctuate gradually,and the RMSE for the long-term predictions can increase to 1.63 V.Based on the above characteristics of the two models,a hybrid prediction model is further developed.The prediction results of the semi-empirical model are used to modify the input of the data-driven model,which can effectively improve the oscillation of prediction results of the data-driven model during the long-term degradation.It is found that the hybrid model has good error distribution(RSEM=0.8144 V,R2=0.8258)and local performance dynamic characteristics which can be used to predict the process of long-term stack performance degradation.
基金the Natural Science Foundation of Shandong,China(Nos.ZR2020JQ21 and ZR2021ZD24)the National Natural Science Foundation of China(Nos.51873231 and 22138013)+1 种基金the Financial Support from Taishan Scholar Project(No.tsqn201909062),the Technology Foundation of Shandong Energy Group Co.,LTD.(Nos.YKZB2020-176 and J2020004)the Fundamental Research Funds for the Central Universities(No.20CX05010A).
文摘The performance of lithium-sulfur battery is restricted by the lower value of electrode conductance and the sluggish LiPSs degradation kinetics.Unfortunately,the degradation rate of polysulfides was mostly attributed to the catalytic energy barrier in previous,which is unable to give accurate predictions on the performance of lithium-sulfur battery.Thereby,a quantitative framework relating the battery performance to catalytic energy barrier and electrical conductivity of the cathode host is developed here to quantitate the tendency.As the model compound,calculated-Ti_(4)O_(7)(c-Ti_(4)O_(7))has the highest comprehensive index with excellent electrical conductivity,although the catalytic energy barrier is not ideal.Through inputting the experimental properties such as impedance and charge/discharge data into the as-build model,the final conclusion is still in line with our prediction that Ti_(4)O_(7)host shows the most excellent electrochemical performance.Therefore,the accurate model here would be attainable to design lithium-sulfur cathode materials with a bottom–up manner.
基金Supported by the National Natural Science Foundation of China.
文摘By use of the high-resolution spectral data obtained with THEMIS on 2002 September 5, the spectra and characteristics of five well-observed microflares have been analyzed. Our results indicate that some of them are located near the longitudinal magnetic polarity inversion lines. All the microflares are accompanied by mass motions. The most obvious characteristic of the Hα microflare spectra is the emission at the center of both Hα and CaⅡ 8542A lines. For the first time both thermal and non-thermal semi-empirical atmospheric models for the conspicuous and faint microflares are computed. In computing the non-thermal models, we assume that the electron beam resulting from magnetic reconnection is produced in the chromosphere, because it requires lower energies for the injected particles. It is found there is obvious heating in the low chromosphere. The temperature enhancement is about 1000-2200 K in the thermal models. If the non-thermal effects are included, then the required temperature increase can be reduced by 100-150 K. These imply that the Hα microflares can probably be produced by magnetic reconnection in the solar lower atmosphere. The radiative and kinetic energies of the Hα microflares are estimated and the total energy is found to be 10^27 - 4× 10^28 erg.
文摘Current pavement design methods do not allow for the reduction of early deformation of the surface layers of bituminous pavements in the city of Ouagadougou. Weather conditions combined with traffic, particularly during heat waves, are factors. The temperature at the surface of the bituminous pavement can reach 62˚C but the complex modulus associated with this temperature is not taken into account in the design, hence the interest in proposing laws of dependence of the complex moduli is taken into account in the maximum temperatures of the pavement surface. The objective of this paper is to propose an experimental method to determine the temperature dependence of the complex moduli of asphalt mixes for temperatures between 40˚C and 70˚C. This experimental method consists of performing axial compression tests on cylindrical asphalt specimens. It was applied to three different formulas of bituminous mixes, intended for the wearing course, obtained from mixes of crushed granites, granular classes 6/10, 4/6 and 0/4, pure bitumens of grade 50/70, 35/50 and modified bitumen of grade 10/65. The comparative study of the experimental results obtained with the results of a semi-empirical methodology revealed a root mean square deviation from the mean of between 6.58% and 14.8% of the norms of the complex moduli (modulus of rigidity) of the asphalt mixes for a fixed frequency of solicitations of 10 Hz. The consistency of these results with data from the literature led to the initial conclusion that asphalt mixes formulated with 35/50 and 10/65 bitumen would have better compressive strength than those formulated with 50/70 bitumen, for exposure temperatures between 40˚C and 70˚C. This experimental approach could be an alternative to the complex modulus test for determining the modulus of rigidity for design purposes under real pavement exposure conditions in the city of Ouagadougou during heat waves.
文摘Salt-affected soils, caused by natural or human activities, are a common environmental hazard in semi-arid and arid landscapes. Excess salts in soils affect plant growth and production, soil and water quality and, therefore, increase soil erosion and land degradation. This research investigates the performance of five different semi-empirical predictive models for soil salinity spatial distribution mapping in arid environment using OLI sensor image data. This is the first attempt to test remote sensing based semi-empirical salinity predictive models in this area: the Kingdom of Bahrain. To achieve our objectives, OLI data were standardized from the atmosphere interferences, the sensor radiometric drift, and the topographic and geometric distortions. Then, the five semi-empirical predictive models based on the Normalized Difference Salinity Index (NDSI), the Salinity Index-ASTER (SI-ASTER), the Salinity Index-1 (SI-1), the Soil Salinity and Sodicity Index-1 and Index-2 (SSSI-1 and SSSI-2), developed for slight and moderate salinity in agricultural land, were implemented and applied to OLI image data. For validation purposes, a fieldwork was organized and different important spots-locations representing different salinity levels were visited, photographed, and localized using an accurate GPS (σ ≤ ±30 cm). Based on this a priori knowledge of the soil salinity, six validation sites were selected to reflect non-saline, low, moderate, high and extreme salinity classes, descriptive statistics extracted from polygons and/or transects over these sites were used. The obtained results showed that the models based on NDSI, SI-1 and SI-ASTER all failed to detect salinity bounds for both extreme salinity (Sabkhah) and non-saline conditions. In Fact, NDSI and SI-ASTER gave respectively only 35% dS/m and 25% dS/m in extreme salinity validation site, while SI-1 and SI-ASTER indicated 38% dS/m and 39% dS/m in non-saline validation site. Therefore, these three models were deemed inadequate for the study site. However, both SSSI
文摘In this work, the non-isothermal dissolution kinetics of the sigma phase in duplex stainless steels has been studied and modelled. A semi-empirical model is proposed to describe the kinetics of sigma phase precipitation/dissolution during continuous heating starting from the isothermal transformation kinetics. The proposed model, which presumes validity of the additivity rule, is validated by means of experimental investigations. A good agreement is found between experimental and analytical results.
