Objective Electrophysiological examination of the ipsilateral pretectotectal projection has proved that pretectal cells elicit strong suppressive responses to the ipsilateral tectum.However,the neural mechanisms under...Objective Electrophysiological examination of the ipsilateral pretectotectal projection has proved that pretectal cells elicit strong suppressive responses to the ipsilateral tectum.However,the neural mechanisms underlying the contralateral pretectotectal prejection are still obscure.The present study aimed to examine the synaptic nature of pretectal nuclei and contralateral tectal cells,and to demonstrate the spatiotemporal pattern of neuronal activity in the 2 main brain structures. Methods Intracellular recording and current source density(CSD)analysis were used to test the complexity of neuronal mechanism of pretectotectal information transfer.Results The pretectal stimulation elicited only one type of response on the contralateral tectum,the inhibitory postsynaptic potential(IPSP).The majority of contra-induced IPSPs were assumed to be polysynaptically driven.In the CSD analysis,only one sink with short latency was observed in each profile.The ipsilateral projection produced a prominent monosynaptic sink in layer 8 of tectum.Recipient neurons were located in layers 6 and 7 of tectum.The result confirmed former findings from ipsilateral intracellular recordings.Conclusion These results suggest the following neuronal circuit:afferents from the pretectal nuclei broadly inhibit both tectal neuron,and since no second sink occurs in tectal layers,the pretectotectal excitatory afferents probably do not extend over the whole tectum,but are within limited state.The results of intracellular recording and CSD analysis further provide evidence of how pretectal afferent activity flows within the tectal laminae.展开更多
The construction of high-speed rail(HSR)network has promoted the social-economic ties of cities,accelerated the compression of time and space,and changed the pattern of regional development.In this paper,with the adop...The construction of high-speed rail(HSR)network has promoted the social-economic ties of cities,accelerated the compression of time and space,and changed the pattern of regional development.In this paper,with the adoption of the operation frequency data of HSR from 12306 website,and based on the HSR connection strength model and social network analysis model,as well as according to the HSR connection strength,HSR network density,centrality,agglomeration subgroup,and other indicators,we analyzed the characteristics of HSR network structure in Northeast China.Results show that the number of HSR cities in Northeast China is small,cities in HSR network generally exhibit weak connectivity,and the existence of HSR network marginalizes cities such as Ulanhot,Baicheng,and Songyuan,which significantly reduce the overall network connectivity of Northeast China.The overall centrality of HSR network in Northeast China is characterized by“one axis,four edges”;specifically,the one axis is located in Harbin-Dalian transportation line and the four edges are located on both sides of the main axis of Harbin-Dalian transportation line.Eight agglomeration subgroups(four double city subgroups and four multi city subgroups)have formed in Northeast China.The core status of Shenyang in HSR network is improved significantly,and“one axis and two wings”HSR network in Liaoning Province is improved significantly.With the gradual expansion of Chaoyang-Fuxin,Dandong-Benxi,and Jilin-Yanji branch networks,the“point axis”HSR network mode in Northeast China has gradually developed and matured.In the future,it is recommended to rely on eight agglomerating subgroups to encrypt HSR network structure,create secondary node central cities,and gradually build a new pattern of opening up in Northeast China.展开更多
The densities of CO2 inclusions in minerals are commonly used to determine the crystallizing conditions of the host minerals. However, conventional microthermometry is difficult to apply for inclusions of small size ...The densities of CO2 inclusions in minerals are commonly used to determine the crystallizing conditions of the host minerals. However, conventional microthermometry is difficult to apply for inclusions of small size (〈 5-10 μm) or low density. Raman analysis is an alternative method for determining CO2 density, provided that the CO2 density-Raman shift relation is known. This study aims to establish this CO2 density-Raman shift relation by using CO2 inclusions synthesized in fused silica capillaries. By using this newly-developed synthetic technique, we formed pure CO2 inclusions, and their densities were determined by microthermometry. The Raman analysis showed that the relation between CO2 density (D in g/cm^3) and the separations (△ in cm^-1) between the two main bands (i.e. Fermi diad bands) in CO2 Raman spectra can be represented by a cubic equation: D (g/cm^3)=0.74203(-0.019^3+5.90332△^2-610.79472△+21050.30165)-3.54278 (r^2=0.99920). Our calculated D value for a given A is between those obtained from two previously-reported equations, which were derived from different experimental methods. An example was given in this study to demonstrate that the densities of natural CO2 inclusions that could not be derived from microthermometry could be determined by using our method.展开更多
The TiN, TiAlN, and TiAlSiN coatings were prepared on YT14 cutting tool surface with CAIP(cathode arc ion plating), the surface morphologies and phases were analyzed with FESEM(field emission scanning electron micr...The TiN, TiAlN, and TiAlSiN coatings were prepared on YT14 cutting tool surface with CAIP(cathode arc ion plating), the surface morphologies and phases were analyzed with FESEM(field emission scanning electron microscopy), and XRD(X-ray diffraction), respectively, and the coating parameters such as 3D surface micro-topography, grain size, surface height, hierarchy, profile height, and power spectral density, etc, were measured with AFM(atomic force microscope). The results show that the phases of TiN, TiAlN, and TiAlSiN coatings are TiN, TiN+TiAlN, TiN+Si_3N_4+TiAlN, respectively, while the surface roughness Sa of TiN, TiAlN, and TiAlSiN coatings is 75.3, 98.9, and 42.1 nm, respectively, and the roughness depth Sk is 209, 389, and 54 nm, respectively, the sequence of average grain sizes is TiAlN〉TiN〉TiAlSiN. The surface bearing index Sbi of TiN, TiAlN, and TiAlSiN coatings is 0.884, 1.01, and 0.37, respectively, and the sequence of surface bearing capability is TiAlN〉TiN〉TiAlSiN. At the lower wavelength(102-103 nm), the power spectral densities have a certain correlation, and the sequence of TiN〉TiAlN〉TiAlSiN, while the correlation is low at the higher wavelength(〉103 nm).展开更多
As a key node for the surrounding area,metro stations are closely connected with the surrounding urban space and develop cooperatively.Different types of metro stations have differences in land use and functional posi...As a key node for the surrounding area,metro stations are closely connected with the surrounding urban space and develop cooperatively.Different types of metro stations have differences in land use and functional positioning.This paper mainly used the methods of Tyson polygon,kernel density analysis and correlation analysis,based on POI data,to classify the stations of Beijing Metro Line 7.This paper made a detailed analysis of commercial subway stations,and analyzed the distribution characteristics of commercial metro stations on Line 7.展开更多
In South China Sea(112°E-119°E, 12°N-20°N), 81159 ship soundings published by NGDC(National Geophysics Data Center) and the altimetry gravity anomalies published by SIO(Scripps Institute of Oceanog...In South China Sea(112°E-119°E, 12°N-20°N), 81159 ship soundings published by NGDC(National Geophysics Data Center) and the altimetry gravity anomalies published by SIO(Scripps Institute of Oceanography) were used to predict bathymetry by GGM(gravity-geologic method) and SAS(Smith and Sandwell) method respectively. The residual 40576 ship soundings were used to estimate precisions of the predicted bathymetry models. Results showed that: the standard deviation of difference between the GGM model and ship soundings was 59.75 m and the relative accuracy was 1.86%. The SAS model is60.07 m and 1.87%. The power spectral densities of the ETOPO1, SIO, GGM and SAS models were also compared and analyzed. At last, we presented an integrated bathymetry model by weighted averaging method, the weighted factors were determined by precisions of the ETOPO1, SIO, GGM, and SAS model respectively.展开更多
The geometries,electronic structure,IR spectrum and other properties of hydrogen interaction between 5-fluorouracil and glycine were studied at the B3LYP/6-31+G* level.Single point energy calculations were executed ...The geometries,electronic structure,IR spectrum and other properties of hydrogen interaction between 5-fluorouracil and glycine were studied at the B3LYP/6-31+G* level.Single point energy calculations were executed at the B3LYP/6-311++G** and B3LYP/aug-cc-pvdz levels,and natural bond orbital (NBO) analysis was carried out at the B3LYP/6-31+G* level.Finally,the hydrogen bonds were discussed via AIM electronic density topology analysis.展开更多
Estimating the Probability Density Function(PDF) of the performance function is a direct way for structural reliability analysis,and the failure probability can be easily obtained by integration in the failure domai...Estimating the Probability Density Function(PDF) of the performance function is a direct way for structural reliability analysis,and the failure probability can be easily obtained by integration in the failure domain.However,efficiently estimating the PDF is still an urgent problem to be solved.The existing fractional moment based maximum entropy has provided a very advanced method for the PDF estimation,whereas the main shortcoming is that it limits the application of the reliability analysis method only to structures with independent inputs.While in fact,structures with correlated inputs always exist in engineering,thus this paper improves the maximum entropy method,and applies the Unscented Transformation(UT) technique to compute the fractional moments of the performance function for structures with correlations,which is a very efficient moment estimation method for models with any inputs.The proposed method can precisely estimate the probability distributions of performance functions for structures with correlations.Besides,the number of function evaluations of the proposed method in reliability analysis,which is determined by UT,is really small.Several examples are employed to illustrate the accuracy and advantages of the proposed method.展开更多
Nine phthalates were calculated at the B3LYP/6-311G** level using DFT method. The corresponding linear relationship equations (R2 were 0.853 and 0.936 respectively) for the biodegradation rate (Kb) and half-life...Nine phthalates were calculated at the B3LYP/6-311G** level using DFT method. The corresponding linear relationship equations (R2 were 0.853 and 0.936 respectively) for the biodegradation rate (Kb) and half-life time (h/2) of biodegradation were obtained with the structural parameters as theoretical descriptors. Furthermore, CoMFA method was also applied to establish 3D models which revealed the fields influencing these properties. The relationship between the properties and the structure was obtained. The correlation coefficients of the models were 0.992 and 0.999, respectively. Analyses of 2D and 3D models demonstrated that the molecular volume was an important factor affecting the biodegradability of these compounds.展开更多
The thermodynamic properties of dibenzofurans (DFs), xanthones (XTs) and an-thraquinones (AQs) with one and two positions substituted with hydroxyls in the ideal gas state at 298.15 K and 1.013×10^5 pa were...The thermodynamic properties of dibenzofurans (DFs), xanthones (XTs) and an-thraquinones (AQs) with one and two positions substituted with hydroxyls in the ideal gas state at 298.15 K and 1.013×10^5 pa were calculated at the B3LYP/6-311G^* level using Gaussian 03 program. The isodesmic reactions were designed to calculate the standard free energy of formation (△fG^θ). Three types of hydrogen bonds exist in the three kinds of chemicals and their bond energies were ascertained as 7-15, 15-23 and 49-58 kJ·mo1^-1 respectively by comparing the △fG^θ values. Electronic density topology analysis was applied to validate the strength of bond.展开更多
With the help of the method of separation of variables and the Debye-Hüchel approximation, the Poisson-Boltzmann equation that describes the distribution of the potential in the electrical double layer of a cylin...With the help of the method of separation of variables and the Debye-Hüchel approximation, the Poisson-Boltzmann equation that describes the distribution of the potential in the electrical double layer of a cylindrical particle with a limited length has been firstly solved under a very low potential condition. Then with the help of the functional analysis theory this equation has been further analytically solved under general potential conditions and consequently, the corresponding surface charge densities have been obtained. Both the potential and the surface charge densities cointide with those results obtained from the Debye-Hüchel approximation when the very low potential of zeψ〈〈kT is introduced.展开更多
The reaction of CH2SH radical with fluorine atom was studied at the levels of B3LYP/6-311G(d,p) and MP2(Full)/6-311G(d,p). The computational results show that the reaction has three channels and proceeds by the ...The reaction of CH2SH radical with fluorine atom was studied at the levels of B3LYP/6-311G(d,p) and MP2(Full)/6-311G(d,p). The computational results show that the reaction has three channels and proceeds by the addition of fluorine atoms on carbon or sulfur sites of CH2SH, forming initial intermediates. The calculated results show that the channel, in which fluorine attaches to the carbon atom to form CH2S and HF, is the most likely reaction pathway. Topological analysis of electron density was carried out for the three channels. The change trends of the chemical bonds on the reaction paths were discussed. The energy transition states and the structure transition regions (states) of the three channels were found. The calculated results show that the structure transition regions are broad in unobvious exothermic reactions or unobvious endothermic reactions, and are narrow in obvious exothermic reactions or obvious endothermic reactions.展开更多
Background: Density gradient centrifugation was reported as a technique of semen preparation in assisted reproductive techniques in humans and animals. This technique was found to be efficient in improving semen qual...Background: Density gradient centrifugation was reported as a technique of semen preparation in assisted reproductive techniques in humans and animals. This technique was found to be efficient in improving semen quality after harmful techniques such as cryopreservation. Recently a modified technique, single layer centrifugation,was proposed as a technique providing a large amount of high quality spermatozoa, and this treatment was performed before conservation. Single layer centrifugation has been studied prevalently in stallions and in boars,but limited data were available for bulls. Occasionally bulls are known to experience a transient reduction in semen quality, thus techniques that allow improvement in semen quality could be applied in this context. The aim of this study was the evaluation of single layer and double layer centrifugation by the use of iodixanol, compared with conventional centrifugation and non-centrifuged semen, on the sperm characteristics during the cryopreservation process in bulls with normal and poor semen quality.Results: Single layer centrifugation and double layer centrifugation both significantly increased the percentage of normal spermatozoa and decreased the percentage of non-sperm cells in poor quality samples, while both were ineffective in those of normal quality. Sperm characteristics in poor quality samples increased after single layer centrifugation and double layer centrifugation, reaching values similar to those recorded in normal samples, and this trend is maintained after equilibration and after cryopreservation. On the other hand, SLC and DLC resulted in a consistent reduction in the spermatozoa recovered, and this resulted in a reduction of the absolute amount of spermatozoa cryopreserved in the normal samples, without a clear improvement in sperm characteristics in this type of sample.Conclusions: These data suggested that both SLC and DLC could be performed in practice, but their application should be limited to the cases in which the quality of the spermatozoa recovered is more important than the total amount of spermatozoa.展开更多
There is a growing concern in traffic accident rate in recent years. Using Mashhad city (Iran second populous city) traffic accident records as case study, this paper applied the combi- nation of geo-information tec...There is a growing concern in traffic accident rate in recent years. Using Mashhad city (Iran second populous city) traffic accident records as case study, this paper applied the combi- nation of geo-information technology and spatial-statistical analysis to bring out the influence of spatial factors in their formation. The aim of the study is to examine 4 clustering analyses to have a better understanding of traffic accidents patterns in complex urban network. In order to deploy the clustering technique in urban roads, 9331 point features for inner city traffic accidents during 12 months have been registered according to their x and y location in geographic information system (GIS). The mentioned areas were analyzed by kernel density estimation (KDE) using ARCMAP and two other analyses using SANET 4th edition software so that the results of network analysis can be compared with traditional KDE method. In addi- tion, this research introduces five classifications for determining the eventfulness of the under study area based on standard deviation and to make priority in creating security in the area. The nearest neighbor and K-function output analysis consist of four curves and regarding the fact that for all fatal, injury and property damage only crashes, the observed value curve is above the 5% confidence interval. Accidents in the study region are more clustered than ex- pected by random chance. The importance of this study is to use GIS as a management system for accident analysis by combination of spatial-statistical methods.展开更多
An improved method using kernel density estimation (KDE) and confidence level is presented for model validation with small samples. Decision making is a challenging problem because of input uncertainty and only smal...An improved method using kernel density estimation (KDE) and confidence level is presented for model validation with small samples. Decision making is a challenging problem because of input uncertainty and only small samples can be used due to the high costs of experimental measurements. However, model validation provides more confidence for decision makers when improving prediction accuracy at the same time. The confidence level method is introduced and the optimum sample variance is determined using a new method in kernel density estimation to increase the credibility of model validation. As a numerical example, the static frame model validation challenge problem presented by Sandia National Laboratories has been chosen. The optimum bandwidth is selected in kernel density estimation in order to build the probability model based on the calibration data. The model assessment is achieved using validation and accreditation experimental data respectively based on the probability model. Finally, the target structure prediction is performed using validated model, which are consistent with the results obtained by other researchers. The results demonstrate that the method using the improved confidence level and kernel density estimation is an effective approach to solve the model validation problem with small samples.展开更多
Traditional Global Sensitivity Analysis(GSA) focuses on ranking inputs according to their contributions to the output uncertainty.However,information about how the specific regions inside an input affect the output ...Traditional Global Sensitivity Analysis(GSA) focuses on ranking inputs according to their contributions to the output uncertainty.However,information about how the specific regions inside an input affect the output is beyond the traditional GSA techniques.To fully address this issue,in this work,two regional moment-independent importance measures,Regional Importance Measure based on Probability Density Function(RIMPDF) and Regional Importance Measure based on Cumulative Distribution Function(RIMCDF),are introduced to find out the contributions of specific regions of an input to the whole output distribution.The two regional importance measures prove to be reasonable supplements of the traditional GSA techniques.The ideas of RIMPDF and RIMCDF are applied in two engineering examples to demonstrate that the regional moment-independent importance analysis can add more information concerning the contributions of model inputs.展开更多
Samarium(Sm) has been widely used in making aluminum(Al)-Sm magnet alloy materials. The research team for this study developed a molten salt electrolyte system which directly produces AI-Sm alloy to replace the en...Samarium(Sm) has been widely used in making aluminum(Al)-Sm magnet alloy materials. The research team for this study developed a molten salt electrolyte system which directly produces AI-Sm alloy to replace the energy intensive conventional distillation technology. In this study, molten melt density was measured and operation conditions were optimized to separate AI-Sm alloy product from the fluoride molten melt electrolysis media based on density differences, Archimedes' principle was applied to measure density for the basic molten fluoride system(BMFS: Na_3 AlF_6-AlF_3-LiF-MgF_2)electrolysis media in the temperature range from 905 to 1055 ℃.The impact of temperature(t) and the Al_2O_3 and Sm_2O_3 addition ratio(w_((Al2O3)),w_((Sm2O3)) in the basic fluoride system on molten melt density was examined. The fluoride molten melt density relationship was determined to be:ρ=3.11701-0.00802 w_((Al2O3))+0.027825 w_((Sm2O3))-0.00117 t. The test results showed that molten density decreases with increase in temperature and Al_2O_3 addition ratio, and increases with the addition of Sm_2O_3, and/or Al_2O_3+Sm_2O_3. The separation of Al-Sm(density 2.3 g/cm^3) product melt from the BMFS melt is achieved by controlling the BMFS density to less than 2.0 g/cm3. It is concluded that the optimal operation conditions to control the BMFS molten salt density to less than 2.0 g/cm^3 are:maintain addition of Al_2O_3+Sm_2 O_3(w_((Al2O3))+w_((Sm2O3))〈9% of Na_3AlF_6,Al_2O_3/Sm_2O_3 ratio(w_((Al2O3)):w_((Sm2O3)))〉 7:3, and temperature between 965 and 995 ℃.展开更多
A nitrogen-containing ionic liquid was synthesized using an aromatic nitrogen-containing heterocyclic and an amino acid,and applied to the extractive desulfurization process to remove benzothiophene,dibenzothiophene,a...A nitrogen-containing ionic liquid was synthesized using an aromatic nitrogen-containing heterocyclic and an amino acid,and applied to the extractive desulfurization process to remove benzothiophene,dibenzothiophene,and 4,6-dimethyldibenzothiphene from a model fuel oil.Chemical characterizations and simulation using Gaussian 09 software confirmed the rationality of an ionic liquid structure.Classification of non-covalent interactions between the ionic liquid and the three sulfur-containing contaminants was studied by reduced density gradient analysis.The viscosity of the ionic liquid was adjusted by addition of polyethylene glycol.Under extraction conditions of the volume of ionic liquid to oil as 1:1 and temperature as room temperature,the desulfurization selectivity of ionic liquid followed the order of 4,6-dimethyldibenzothiphene(15 min)<benzothiophene(15 min)≈dibenzothiophene(10 min).Addition of p-xylene and cyclohexene to the fuel oil had little effect.The extractant remained stable and effective after multiple regeneration cycles.展开更多
The reactions of HNCO to HOCN, HNCS to HSCN and HNCSe to HSeCN have been studied at MP2/6-311 + + G(2df, pd)//B3LYP/6-311 + +G(2df, pd) level. Geometries of the reactants, transition states and products have b...The reactions of HNCO to HOCN, HNCS to HSCN and HNCSe to HSeCN have been studied at MP2/6-311 + + G(2df, pd)//B3LYP/6-311 + +G(2df, pd) level. Geometries of the reactants, transition states and products have been optimized and geometries of the transition states are reported for the first time. The reasons why HNCO and HNCS instead of HOCN and HSCN were easily detected have been explained. It was predicted that HNCSe will be more easily detected than HSeCN. The breakage and formation of the chemical bonds in the reactions have been discussed by the topological analysis method of electronic density. The calculated results show that there are two kinds of structure transition states (STS) in reactions studied.展开更多
基金supported by the 21st Century program,Committee of Education of Japan at the Kyushu Institute of Technology,and the Health Bureau of Shangdong Province,China
文摘Objective Electrophysiological examination of the ipsilateral pretectotectal projection has proved that pretectal cells elicit strong suppressive responses to the ipsilateral tectum.However,the neural mechanisms underlying the contralateral pretectotectal prejection are still obscure.The present study aimed to examine the synaptic nature of pretectal nuclei and contralateral tectal cells,and to demonstrate the spatiotemporal pattern of neuronal activity in the 2 main brain structures. Methods Intracellular recording and current source density(CSD)analysis were used to test the complexity of neuronal mechanism of pretectotectal information transfer.Results The pretectal stimulation elicited only one type of response on the contralateral tectum,the inhibitory postsynaptic potential(IPSP).The majority of contra-induced IPSPs were assumed to be polysynaptically driven.In the CSD analysis,only one sink with short latency was observed in each profile.The ipsilateral projection produced a prominent monosynaptic sink in layer 8 of tectum.Recipient neurons were located in layers 6 and 7 of tectum.The result confirmed former findings from ipsilateral intracellular recordings.Conclusion These results suggest the following neuronal circuit:afferents from the pretectal nuclei broadly inhibit both tectal neuron,and since no second sink occurs in tectal layers,the pretectotectal excitatory afferents probably do not extend over the whole tectum,but are within limited state.The results of intracellular recording and CSD analysis further provide evidence of how pretectal afferent activity flows within the tectal laminae.
基金the National Natural Science Foundation of China(41871151).
文摘The construction of high-speed rail(HSR)network has promoted the social-economic ties of cities,accelerated the compression of time and space,and changed the pattern of regional development.In this paper,with the adoption of the operation frequency data of HSR from 12306 website,and based on the HSR connection strength model and social network analysis model,as well as according to the HSR connection strength,HSR network density,centrality,agglomeration subgroup,and other indicators,we analyzed the characteristics of HSR network structure in Northeast China.Results show that the number of HSR cities in Northeast China is small,cities in HSR network generally exhibit weak connectivity,and the existence of HSR network marginalizes cities such as Ulanhot,Baicheng,and Songyuan,which significantly reduce the overall network connectivity of Northeast China.The overall centrality of HSR network in Northeast China is characterized by“one axis,four edges”;specifically,the one axis is located in Harbin-Dalian transportation line and the four edges are located on both sides of the main axis of Harbin-Dalian transportation line.Eight agglomeration subgroups(four double city subgroups and four multi city subgroups)have formed in Northeast China.The core status of Shenyang in HSR network is improved significantly,and“one axis and two wings”HSR network in Liaoning Province is improved significantly.With the gradual expansion of Chaoyang-Fuxin,Dandong-Benxi,and Jilin-Yanji branch networks,the“point axis”HSR network mode in Northeast China has gradually developed and matured.In the future,it is recommended to rely on eight agglomerating subgroups to encrypt HSR network structure,create secondary node central cities,and gradually build a new pattern of opening up in Northeast China.
基金funded by Basic Outlay of Scientific Research Work from the Ministry of Science and Technology of China *J0723 to Song Yucai)China Postdoctoral Science Foundation(20070420418 to Song Yucai)National Natural Science Foundation of China (40673040 to Hu Wenxuan),and Energy Program of the USGS(to Chou I-Ming)
文摘The densities of CO2 inclusions in minerals are commonly used to determine the crystallizing conditions of the host minerals. However, conventional microthermometry is difficult to apply for inclusions of small size (〈 5-10 μm) or low density. Raman analysis is an alternative method for determining CO2 density, provided that the CO2 density-Raman shift relation is known. This study aims to establish this CO2 density-Raman shift relation by using CO2 inclusions synthesized in fused silica capillaries. By using this newly-developed synthetic technique, we formed pure CO2 inclusions, and their densities were determined by microthermometry. The Raman analysis showed that the relation between CO2 density (D in g/cm^3) and the separations (△ in cm^-1) between the two main bands (i.e. Fermi diad bands) in CO2 Raman spectra can be represented by a cubic equation: D (g/cm^3)=0.74203(-0.019^3+5.90332△^2-610.79472△+21050.30165)-3.54278 (r^2=0.99920). Our calculated D value for a given A is between those obtained from two previously-reported equations, which were derived from different experimental methods. An example was given in this study to demonstrate that the densities of natural CO2 inclusions that could not be derived from microthermometry could be determined by using our method.
基金Funded by the Jiangsu Province Science and Technology Support Program(Industry)(No.BE2014818)
文摘The TiN, TiAlN, and TiAlSiN coatings were prepared on YT14 cutting tool surface with CAIP(cathode arc ion plating), the surface morphologies and phases were analyzed with FESEM(field emission scanning electron microscopy), and XRD(X-ray diffraction), respectively, and the coating parameters such as 3D surface micro-topography, grain size, surface height, hierarchy, profile height, and power spectral density, etc, were measured with AFM(atomic force microscope). The results show that the phases of TiN, TiAlN, and TiAlSiN coatings are TiN, TiN+TiAlN, TiN+Si_3N_4+TiAlN, respectively, while the surface roughness Sa of TiN, TiAlN, and TiAlSiN coatings is 75.3, 98.9, and 42.1 nm, respectively, and the roughness depth Sk is 209, 389, and 54 nm, respectively, the sequence of average grain sizes is TiAlN〉TiN〉TiAlSiN. The surface bearing index Sbi of TiN, TiAlN, and TiAlSiN coatings is 0.884, 1.01, and 0.37, respectively, and the sequence of surface bearing capability is TiAlN〉TiN〉TiAlSiN. At the lower wavelength(102-103 nm), the power spectral densities have a certain correlation, and the sequence of TiN〉TiAlN〉TiAlSiN, while the correlation is low at the higher wavelength(〉103 nm).
基金Beijing Municipal Social Science Foundation(22GLC062).
文摘As a key node for the surrounding area,metro stations are closely connected with the surrounding urban space and develop cooperatively.Different types of metro stations have differences in land use and functional positioning.This paper mainly used the methods of Tyson polygon,kernel density analysis and correlation analysis,based on POI data,to classify the stations of Beijing Metro Line 7.This paper made a detailed analysis of commercial subway stations,and analyzed the distribution characteristics of commercial metro stations on Line 7.
基金supported by the State Key Laboratory of Geoinformation Engineering (SKLGIE2015-M-1-2, SKLGIE2016-M3-2)the National Natural Science Foundation of China(41674082)
文摘In South China Sea(112°E-119°E, 12°N-20°N), 81159 ship soundings published by NGDC(National Geophysics Data Center) and the altimetry gravity anomalies published by SIO(Scripps Institute of Oceanography) were used to predict bathymetry by GGM(gravity-geologic method) and SAS(Smith and Sandwell) method respectively. The residual 40576 ship soundings were used to estimate precisions of the predicted bathymetry models. Results showed that: the standard deviation of difference between the GGM model and ship soundings was 59.75 m and the relative accuracy was 1.86%. The SAS model is60.07 m and 1.87%. The power spectral densities of the ETOPO1, SIO, GGM and SAS models were also compared and analyzed. At last, we presented an integrated bathymetry model by weighted averaging method, the weighted factors were determined by precisions of the ETOPO1, SIO, GGM, and SAS model respectively.
基金supported by the Foundation Study Fund of Tangshan Normal College (No.07C22)Education Committee Fund of Hebei Province (No.Z2007204,No.Z2007205)+1 种基金Application Foundation Study Fund of Tangshan City (No.06234501A-10)Science Study Fund of Tangshan Normal College (No.06D08)
文摘The geometries,electronic structure,IR spectrum and other properties of hydrogen interaction between 5-fluorouracil and glycine were studied at the B3LYP/6-31+G* level.Single point energy calculations were executed at the B3LYP/6-311++G** and B3LYP/aug-cc-pvdz levels,and natural bond orbital (NBO) analysis was carried out at the B3LYP/6-31+G* level.Finally,the hydrogen bonds were discussed via AIM electronic density topology analysis.
基金supported by the Equipment Development Department ‘‘13th Five-year” Equipment Research Field Foundation of China Central Military Commission(No.6140244010216HT15001)
文摘Estimating the Probability Density Function(PDF) of the performance function is a direct way for structural reliability analysis,and the failure probability can be easily obtained by integration in the failure domain.However,efficiently estimating the PDF is still an urgent problem to be solved.The existing fractional moment based maximum entropy has provided a very advanced method for the PDF estimation,whereas the main shortcoming is that it limits the application of the reliability analysis method only to structures with independent inputs.While in fact,structures with correlated inputs always exist in engineering,thus this paper improves the maximum entropy method,and applies the Unscented Transformation(UT) technique to compute the fractional moments of the performance function for structures with correlations,which is a very efficient moment estimation method for models with any inputs.The proposed method can precisely estimate the probability distributions of performance functions for structures with correlations.Besides,the number of function evaluations of the proposed method in reliability analysis,which is determined by UT,is really small.Several examples are employed to illustrate the accuracy and advantages of the proposed method.
文摘Nine phthalates were calculated at the B3LYP/6-311G** level using DFT method. The corresponding linear relationship equations (R2 were 0.853 and 0.936 respectively) for the biodegradation rate (Kb) and half-life time (h/2) of biodegradation were obtained with the structural parameters as theoretical descriptors. Furthermore, CoMFA method was also applied to establish 3D models which revealed the fields influencing these properties. The relationship between the properties and the structure was obtained. The correlation coefficients of the models were 0.992 and 0.999, respectively. Analyses of 2D and 3D models demonstrated that the molecular volume was an important factor affecting the biodegradability of these compounds.
文摘The thermodynamic properties of dibenzofurans (DFs), xanthones (XTs) and an-thraquinones (AQs) with one and two positions substituted with hydroxyls in the ideal gas state at 298.15 K and 1.013×10^5 pa were calculated at the B3LYP/6-311G^* level using Gaussian 03 program. The isodesmic reactions were designed to calculate the standard free energy of formation (△fG^θ). Three types of hydrogen bonds exist in the three kinds of chemicals and their bond energies were ascertained as 7-15, 15-23 and 49-58 kJ·mo1^-1 respectively by comparing the △fG^θ values. Electronic density topology analysis was applied to validate the strength of bond.
基金Supported by the National Natural Science Foundation of China(No.20473034) the Taihu Scholar Foundation of SouthernYangtze University(2003).
文摘With the help of the method of separation of variables and the Debye-Hüchel approximation, the Poisson-Boltzmann equation that describes the distribution of the potential in the electrical double layer of a cylindrical particle with a limited length has been firstly solved under a very low potential condition. Then with the help of the functional analysis theory this equation has been further analytically solved under general potential conditions and consequently, the corresponding surface charge densities have been obtained. Both the potential and the surface charge densities cointide with those results obtained from the Debye-Hüchel approximation when the very low potential of zeψ〈〈kT is introduced.
基金This work was supported by the National Natural Science Foundation of China (No.20573032),the Natural Science Foundation of Hebei Province (No.B2006000137), the Education Department Foundation of Hebei Province (No.2007123), and the Doctoral Foundation of Hebei Normal University (No.L2005B12).
文摘The reaction of CH2SH radical with fluorine atom was studied at the levels of B3LYP/6-311G(d,p) and MP2(Full)/6-311G(d,p). The computational results show that the reaction has three channels and proceeds by the addition of fluorine atoms on carbon or sulfur sites of CH2SH, forming initial intermediates. The calculated results show that the channel, in which fluorine attaches to the carbon atom to form CH2S and HF, is the most likely reaction pathway. Topological analysis of electron density was carried out for the three channels. The change trends of the chemical bonds on the reaction paths were discussed. The energy transition states and the structure transition regions (states) of the three channels were found. The calculated results show that the structure transition regions are broad in unobvious exothermic reactions or unobvious endothermic reactions, and are narrow in obvious exothermic reactions or obvious endothermic reactions.
基金supported by a grant from Regione Abruzzo (P.O. FSE Abruzzo 2007 – 2013, Action 4, Type 4.1)the Provincial Breeders Federation of Trento, especially Dr. Claudio Valorz, for their support
文摘Background: Density gradient centrifugation was reported as a technique of semen preparation in assisted reproductive techniques in humans and animals. This technique was found to be efficient in improving semen quality after harmful techniques such as cryopreservation. Recently a modified technique, single layer centrifugation,was proposed as a technique providing a large amount of high quality spermatozoa, and this treatment was performed before conservation. Single layer centrifugation has been studied prevalently in stallions and in boars,but limited data were available for bulls. Occasionally bulls are known to experience a transient reduction in semen quality, thus techniques that allow improvement in semen quality could be applied in this context. The aim of this study was the evaluation of single layer and double layer centrifugation by the use of iodixanol, compared with conventional centrifugation and non-centrifuged semen, on the sperm characteristics during the cryopreservation process in bulls with normal and poor semen quality.Results: Single layer centrifugation and double layer centrifugation both significantly increased the percentage of normal spermatozoa and decreased the percentage of non-sperm cells in poor quality samples, while both were ineffective in those of normal quality. Sperm characteristics in poor quality samples increased after single layer centrifugation and double layer centrifugation, reaching values similar to those recorded in normal samples, and this trend is maintained after equilibration and after cryopreservation. On the other hand, SLC and DLC resulted in a consistent reduction in the spermatozoa recovered, and this resulted in a reduction of the absolute amount of spermatozoa cryopreserved in the normal samples, without a clear improvement in sperm characteristics in this type of sample.Conclusions: These data suggested that both SLC and DLC could be performed in practice, but their application should be limited to the cases in which the quality of the spermatozoa recovered is more important than the total amount of spermatozoa.
文摘There is a growing concern in traffic accident rate in recent years. Using Mashhad city (Iran second populous city) traffic accident records as case study, this paper applied the combi- nation of geo-information technology and spatial-statistical analysis to bring out the influence of spatial factors in their formation. The aim of the study is to examine 4 clustering analyses to have a better understanding of traffic accidents patterns in complex urban network. In order to deploy the clustering technique in urban roads, 9331 point features for inner city traffic accidents during 12 months have been registered according to their x and y location in geographic information system (GIS). The mentioned areas were analyzed by kernel density estimation (KDE) using ARCMAP and two other analyses using SANET 4th edition software so that the results of network analysis can be compared with traditional KDE method. In addi- tion, this research introduces five classifications for determining the eventfulness of the under study area based on standard deviation and to make priority in creating security in the area. The nearest neighbor and K-function output analysis consist of four curves and regarding the fact that for all fatal, injury and property damage only crashes, the observed value curve is above the 5% confidence interval. Accidents in the study region are more clustered than ex- pected by random chance. The importance of this study is to use GIS as a management system for accident analysis by combination of spatial-statistical methods.
基金Funding of Jiangsu Innovation Program for Graduate Education (CXZZ11_0193)NUAA Research Funding (NJ2010009)
文摘An improved method using kernel density estimation (KDE) and confidence level is presented for model validation with small samples. Decision making is a challenging problem because of input uncertainty and only small samples can be used due to the high costs of experimental measurements. However, model validation provides more confidence for decision makers when improving prediction accuracy at the same time. The confidence level method is introduced and the optimum sample variance is determined using a new method in kernel density estimation to increase the credibility of model validation. As a numerical example, the static frame model validation challenge problem presented by Sandia National Laboratories has been chosen. The optimum bandwidth is selected in kernel density estimation in order to build the probability model based on the calibration data. The model assessment is achieved using validation and accreditation experimental data respectively based on the probability model. Finally, the target structure prediction is performed using validated model, which are consistent with the results obtained by other researchers. The results demonstrate that the method using the improved confidence level and kernel density estimation is an effective approach to solve the model validation problem with small samples.
基金supported by the National Natural Science Foundation of China(No.NSFC51608446)the Fundamental Research Fund for Central Universities of China(No.3102016ZY015)
文摘Traditional Global Sensitivity Analysis(GSA) focuses on ranking inputs according to their contributions to the output uncertainty.However,information about how the specific regions inside an input affect the output is beyond the traditional GSA techniques.To fully address this issue,in this work,two regional moment-independent importance measures,Regional Importance Measure based on Probability Density Function(RIMPDF) and Regional Importance Measure based on Cumulative Distribution Function(RIMCDF),are introduced to find out the contributions of specific regions of an input to the whole output distribution.The two regional importance measures prove to be reasonable supplements of the traditional GSA techniques.The ideas of RIMPDF and RIMCDF are applied in two engineering examples to demonstrate that the regional moment-independent importance analysis can add more information concerning the contributions of model inputs.
基金Project supported by the National Natural Science Foundation of China(51564015,51674126)Graduate Student Innovation Special Fund of Jiangxi Province(YC2015-B064)+2 种基金Science and Technology Research Project of Jiangxi Department of Education(GJJ150664)Outstanding doctoral dissertation project fund of JXUST(YB2016007)Scientific Research Fund of JXUST(NSFJ2014-G09)
文摘Samarium(Sm) has been widely used in making aluminum(Al)-Sm magnet alloy materials. The research team for this study developed a molten salt electrolyte system which directly produces AI-Sm alloy to replace the energy intensive conventional distillation technology. In this study, molten melt density was measured and operation conditions were optimized to separate AI-Sm alloy product from the fluoride molten melt electrolysis media based on density differences, Archimedes' principle was applied to measure density for the basic molten fluoride system(BMFS: Na_3 AlF_6-AlF_3-LiF-MgF_2)electrolysis media in the temperature range from 905 to 1055 ℃.The impact of temperature(t) and the Al_2O_3 and Sm_2O_3 addition ratio(w_((Al2O3)),w_((Sm2O3)) in the basic fluoride system on molten melt density was examined. The fluoride molten melt density relationship was determined to be:ρ=3.11701-0.00802 w_((Al2O3))+0.027825 w_((Sm2O3))-0.00117 t. The test results showed that molten density decreases with increase in temperature and Al_2O_3 addition ratio, and increases with the addition of Sm_2O_3, and/or Al_2O_3+Sm_2O_3. The separation of Al-Sm(density 2.3 g/cm^3) product melt from the BMFS melt is achieved by controlling the BMFS density to less than 2.0 g/cm3. It is concluded that the optimal operation conditions to control the BMFS molten salt density to less than 2.0 g/cm^3 are:maintain addition of Al_2O_3+Sm_2 O_3(w_((Al2O3))+w_((Sm2O3))〈9% of Na_3AlF_6,Al_2O_3/Sm_2O_3 ratio(w_((Al2O3)):w_((Sm2O3)))〉 7:3, and temperature between 965 and 995 ℃.
基金This work was supported by the National Natural Science Foundation of China(Grant Nos.22125802,22078010 and U1862113)the Big Science Project from BUCT(Grant No.XK180301).
文摘A nitrogen-containing ionic liquid was synthesized using an aromatic nitrogen-containing heterocyclic and an amino acid,and applied to the extractive desulfurization process to remove benzothiophene,dibenzothiophene,and 4,6-dimethyldibenzothiphene from a model fuel oil.Chemical characterizations and simulation using Gaussian 09 software confirmed the rationality of an ionic liquid structure.Classification of non-covalent interactions between the ionic liquid and the three sulfur-containing contaminants was studied by reduced density gradient analysis.The viscosity of the ionic liquid was adjusted by addition of polyethylene glycol.Under extraction conditions of the volume of ionic liquid to oil as 1:1 and temperature as room temperature,the desulfurization selectivity of ionic liquid followed the order of 4,6-dimethyldibenzothiphene(15 min)<benzothiophene(15 min)≈dibenzothiophene(10 min).Addition of p-xylene and cyclohexene to the fuel oil had little effect.The extractant remained stable and effective after multiple regeneration cycles.
基金Project supported by the Natural Science Foundation of Hebei-Province (No. B2004000147) and Youth Foundation of Hebei Normal University (No. L2003Q08).
文摘The reactions of HNCO to HOCN, HNCS to HSCN and HNCSe to HSeCN have been studied at MP2/6-311 + + G(2df, pd)//B3LYP/6-311 + +G(2df, pd) level. Geometries of the reactants, transition states and products have been optimized and geometries of the transition states are reported for the first time. The reasons why HNCO and HNCS instead of HOCN and HSCN were easily detected have been explained. It was predicted that HNCSe will be more easily detected than HSeCN. The breakage and formation of the chemical bonds in the reactions have been discussed by the topological analysis method of electronic density. The calculated results show that there are two kinds of structure transition states (STS) in reactions studied.