Density functional theory method has been employed to investigate the structures of the prototypical technetium-labeled diphosphonate complex 99mTc-MDP, where MDP represents methylenediphosphonic acid. A total of 14 t...Density functional theory method has been employed to investigate the structures of the prototypical technetium-labeled diphosphonate complex 99mTc-MDP, where MDP represents methylenediphosphonic acid. A total of 14 trial structures were generated by allowing for the geometric, conformational, charge, and spin isomerism. Based on the optimized structures and calculated energies at the B3LYP/LANL2DZ level, two stable isomers were determined for the title complex. And they were further studied systematically in comparison with the experimental structure. The basis sets 6-31G*(LANL2DZ for Tc), 6-31G*(cc-pVDZ-pp for Tc), and DGDZVP have also been employed in combination with the B3LYP functional to study the basis set effect on the geometries of isomers. The optimized structures agree well with the available experimental data, and the bond lengths are more sensitive to the basis set than the bond angles. The charge distributions were studied by the Mulliken population analysis and natural bond orbital analysis. The results reflect a significant ligand-to-metal electron donation.展开更多
Aiming at the large deformation and support problems of high-stress and broken-expansion surrounding rock, and taking 1 000 m level roadway of Mine II in Jinchuan as the research object, an investigation on the deform...Aiming at the large deformation and support problems of high-stress and broken-expansion surrounding rock, and taking 1 000 m level roadway of Mine II in Jinchuan as the research object, an investigation on the deformation and damage of roadway surrounding rock and an analysis of its mechanism were carried out. The gray correlation theory was used in support scheme optimization design. First, causes and mechanism of deformation of the 1 000 m horizontal transport channel were analyzed through field investigation, laboratory test and data processing methods. We arguued that poor engineering geological conditions and deep pressure increases were the main factors, and the deformation mechanism was mainly the ground deformation pressure. Second, the gray correlation theory was used to construct supporting optimization decision method in the deep roadway. This method more comprehensively considers various factors, including construction, costs, and supporting material functions. The combined support with pre-stressed anchor cables, shotcrete layer, bolt and metal net was put forward according to the actual roadway engineering characteristics. Finally, 4 support schemes were put forward for new roadways. The gray relational theory was applied to optimizing the supporting method, undertaking technical and economic comparison to obtain the correlation degree, and accordingly the schemes were evaluated. It was concluded as follows: the best was the flexible retaining scheme using the steel strand anchor; the second best was the one using plate anchors on the top and rigid common screw steel bolt on the two sides; the ttiird was; the rigid common screw steel bolt in full section of roadway; and the worst is the planished steel rigid support. The optimized scheme was applied to the 1000 m level of new excavation roadway. The results show that the roadway surrounding rock can reach a stable state after 5 to 6 months monitoring, with a convergence rate less than 1 mm/d.展开更多
Deep large span cut holes are difficult to stabilize. The 7801 cut hole in the Lu'an Wuyang Mine was used as this project's background. The main factors affecting large span cut hole stability are analyzed. Pr...Deep large span cut holes are difficult to stabilize. The 7801 cut hole in the Lu'an Wuyang Mine was used as this project's background. The main factors affecting large span cut hole stability are analyzed. Pre- stressed bolting theory was used to design a roof control method for a large span roadway. By reducing the span and applying equal strength coordinated supports the rock could be stabilized. The control prin- ciples and methods are given herein along with the analysis. A double micro arch cross section roadway is defined and its use in solving the current problem is described. Beam arch theory was used to build a model of the double micro arch cross section roadway. A support reverse force model for the arch foot intersection was also derived. A support method based upon reducing the width of the large span in the cut hole is presented. These results show that the reduced span of the roadway roof plus the use of cable anchors and single supports gives an effective way to control the large span cut hole. On site monitoring showed that the reduced span support from the double micro arch cross section roadway design had a significant effect. The roadway surface displacement was small and harmful deformation of the cut hole was effectively controlled. This will ensure its long term stability.展开更多
By using occurrence years of great drought in Shaoyang district in recent 20 years,the time sequence was established,and by gray disaster prediction theory,the possible great drought years in future in Shaoyang distri...By using occurrence years of great drought in Shaoyang district in recent 20 years,the time sequence was established,and by gray disaster prediction theory,the possible great drought years in future in Shaoyang district were predicted. The results showed that one quasi-periodic of great drought occurrence in Shaoyang district is 2 years,the next great drought years are 2010,2012 and 2015. Gray prediction drought theory will provide scientific basis for drought resistance work in Shaoyang district.展开更多
To decrease breakdown time and improve machine operation reliability,accurate residual useful life(RUL) prediction has been playing a critical role in condition based monitoring.A data fusion method was proposed to ac...To decrease breakdown time and improve machine operation reliability,accurate residual useful life(RUL) prediction has been playing a critical role in condition based monitoring.A data fusion method was proposed to achieve online RUL prediction of slewing bearings,which consisted of a reliability based RUL prediction model and a data driven failure rate(FR) estimation model.Firstly,an RUL prediction model was developed based on modified Weibull distribution to build the relationship between RUL and FR.Secondly,principal component analysis(PCA) was introduced to process multi-dimensional life-cycle vibration signals,and continuous squared prediction error(CSPE) and its time-domain features were employed as equipment performance degradation features.Afterwards,an FR estimation model was established on basis of the degradation features and relevant FRs using simplified fuzzy adaptive resonance theory map(SFAM) neural network.Consequently,real-time FR of equipment can be obtained through FR estimation model,and then accurate RUL can be calculated through the RUL prediction model.Results of a slewing bearing life test show that CSPE is an effective indicator of performance degradation process of slewing bearings,and that by combining actual load condition and real-time monitored data,the calculation time is reduced by 87.3%and the accuracy is increased by 0.11%,which provides a potential for online RUL prediction of slewing bearings and other various machineries.展开更多
A viscoelastic micromechanical model is presented to predict the dynamic modulus of asphalt concrete (AC) and investigate the effect of imperfect interface between asphalt mastic and aggregates on the overall viscoe...A viscoelastic micromechanical model is presented to predict the dynamic modulus of asphalt concrete (AC) and investigate the effect of imperfect interface between asphalt mastic and aggregates on the overall viscoelastic characteristics of AC. The linear spring layer model is introduced to simulate the interface imperfection. Based on the effective medium theory, the viscoelastic micromechanical model is developed by two equivalence processes. The present prediction is compared with available experimental data to verify the developed framework. It is found that the proposed model has the capability to predict the dynamic modulus of AC. Interface effect on the dynamic modulus of AC is discussed using the developed model. It is shown that the interfacial bonding strength has a significant influence on the global mechanical performance of AC, and that continued improvement in surface fimctionalization is necessary to realize the full potential of aggregates reinforcement.展开更多
This study applies the situational theory of publics (STP) to a health crisis by exploring the effect of anger on public behavior. The results of a survey administered on the case of the candlelight rallies on the U...This study applies the situational theory of publics (STP) to a health crisis by exploring the effect of anger on public behavior. The results of a survey administered on the case of the candlelight rallies on the U.S. beef imports in South Korea in 2008 demonstrated that involvement, problem recognition, and constraint recognition predicted communication behaviors as well as various issue-related online and offline behaviors. In addition, anger was found to be a significant driving force for publics to perform the behaviors. The segmented publics showed significantly different levels of anger, information processing and seeking, online behaviors, and participation in the candlelight rallies展开更多
The nanopore size effect on translocation of poly(dT)30through Si3N4 membrane is investigated.In this paper,we report that the speed of the poly(dT)30 transport through Si3N4 nanopores can be slowed down by half throu...The nanopore size effect on translocation of poly(dT)30through Si3N4 membrane is investigated.In this paper,we report that the speed of the poly(dT)30 transport through Si3N4 nanopores can be slowed down by half through increasing the nanopore diameter from 4.8 nm to 10.8 nm.The results are consistent with our simulation results.Besides,the current blockage induced by DNA passing through the nanopore is less obvious as pore diameter is larger,which is in good agreement with the theoretical prediction.The conclusion about DNA transport through nanopores is beneficial for the design of DNA sequencing devices.展开更多
Since opening sizable bandgaps in bilayer graphene (BLG) was proven possible, BLG has attracted considerable attention as a promising high-mobility candidate material for many electronic and optoelectronic applicati...Since opening sizable bandgaps in bilayer graphene (BLG) was proven possible, BLG has attracted considerable attention as a promising high-mobility candidate material for many electronic and optoelectronic applications. However, the bandgaps observed in the transport experiments reported in the literature are far smaller than both the theoretical predictions and the bandgaps extracted from optical measurements. In this study, we investigate the factors preventing the formation of large bandgaps and demonstrate that a -200-meV transport bandgap can be opened in BLG by scaling the gate dielectric and employing a ribbon channel to suppress the percolative transport. This is the largest transport bandgap that has been achieved in BLG to date.展开更多
The optical effect of a nanometer or sub-nanometer interfacial layer of condensed molecules surrounding individual nanomaterials such as single-walled carbon nanotubes (SWCNTs) has been studied theoretically and exp...The optical effect of a nanometer or sub-nanometer interfacial layer of condensed molecules surrounding individual nanomaterials such as single-walled carbon nanotubes (SWCNTs) has been studied theoretically and experimentally. This interfacial layer, when illuminated by light, behaves as an optical dipole lattice and contributes an instantaneous near field which enhances the local field on neighboring atoms, molecules, or nanomaterials, which in turn may lead to enhanced Rayleigh scattering, Raman scattering, and fluorescence. The theory of this interface dipole enhanced effect (IDEE) predicts that a smaller distance between the nanomaterials and the plane of the interracial layer, or a larger ratio of the dielectric constants of the interfacial layer to the surrounding medium, will result in a larger field enhancement factor. This prediction is further experimentally verified by several implementations of enhanced Rayleigh scattering of SWCNTs as well as in situ Rayleigh scattering of gradually charged SWCNTs. The interface dipole enhanced Rayleigh scattering not only enables true-color real-time imaging of nanomaterials, but also provides an effective means to peer into the subtle interfacial phenomena.展开更多
基金This work was supported by the National Natural Science Foundation of China (No.20801024 and No.21001055), the Natural Science Foundation of Jiangsu Province (No.BK2009077), and the Science Foundation of Health Department of Jiangsu Province (No.H200963).
文摘Density functional theory method has been employed to investigate the structures of the prototypical technetium-labeled diphosphonate complex 99mTc-MDP, where MDP represents methylenediphosphonic acid. A total of 14 trial structures were generated by allowing for the geometric, conformational, charge, and spin isomerism. Based on the optimized structures and calculated energies at the B3LYP/LANL2DZ level, two stable isomers were determined for the title complex. And they were further studied systematically in comparison with the experimental structure. The basis sets 6-31G*(LANL2DZ for Tc), 6-31G*(cc-pVDZ-pp for Tc), and DGDZVP have also been employed in combination with the B3LYP functional to study the basis set effect on the geometries of isomers. The optimized structures agree well with the available experimental data, and the bond lengths are more sensitive to the basis set than the bond angles. The charge distributions were studied by the Mulliken population analysis and natural bond orbital analysis. The results reflect a significant ligand-to-metal electron donation.
基金Funded by Plan Projects of Hunan Provincial Science&Technology Department(2014FJ3046)Scientific Research Fund of Hunan Provincial Education Department(No.14A045)+1 种基金National Natural Science Foundation of China(Grant Nos.51434006,51374105 and 51374106)China Postdoctoral Science Foundation 2014M562135)
文摘Aiming at the large deformation and support problems of high-stress and broken-expansion surrounding rock, and taking 1 000 m level roadway of Mine II in Jinchuan as the research object, an investigation on the deformation and damage of roadway surrounding rock and an analysis of its mechanism were carried out. The gray correlation theory was used in support scheme optimization design. First, causes and mechanism of deformation of the 1 000 m horizontal transport channel were analyzed through field investigation, laboratory test and data processing methods. We arguued that poor engineering geological conditions and deep pressure increases were the main factors, and the deformation mechanism was mainly the ground deformation pressure. Second, the gray correlation theory was used to construct supporting optimization decision method in the deep roadway. This method more comprehensively considers various factors, including construction, costs, and supporting material functions. The combined support with pre-stressed anchor cables, shotcrete layer, bolt and metal net was put forward according to the actual roadway engineering characteristics. Finally, 4 support schemes were put forward for new roadways. The gray relational theory was applied to optimizing the supporting method, undertaking technical and economic comparison to obtain the correlation degree, and accordingly the schemes were evaluated. It was concluded as follows: the best was the flexible retaining scheme using the steel strand anchor; the second best was the one using plate anchors on the top and rigid common screw steel bolt on the two sides; the ttiird was; the rigid common screw steel bolt in full section of roadway; and the worst is the planished steel rigid support. The optimized scheme was applied to the 1000 m level of new excavation roadway. The results show that the roadway surrounding rock can reach a stable state after 5 to 6 months monitoring, with a convergence rate less than 1 mm/d.
基金Financial supports are from the National Natural Science Foundation of China (No. 50874104)the Scientific Research Industrialization Project of Jiangsu Universities (No. JH07-023)
文摘Deep large span cut holes are difficult to stabilize. The 7801 cut hole in the Lu'an Wuyang Mine was used as this project's background. The main factors affecting large span cut hole stability are analyzed. Pre- stressed bolting theory was used to design a roof control method for a large span roadway. By reducing the span and applying equal strength coordinated supports the rock could be stabilized. The control prin- ciples and methods are given herein along with the analysis. A double micro arch cross section roadway is defined and its use in solving the current problem is described. Beam arch theory was used to build a model of the double micro arch cross section roadway. A support reverse force model for the arch foot intersection was also derived. A support method based upon reducing the width of the large span in the cut hole is presented. These results show that the reduced span of the roadway roof plus the use of cable anchors and single supports gives an effective way to control the large span cut hole. On site monitoring showed that the reduced span support from the double micro arch cross section roadway design had a significant effect. The roadway surface displacement was small and harmful deformation of the cut hole was effectively controlled. This will ensure its long term stability.
文摘By using occurrence years of great drought in Shaoyang district in recent 20 years,the time sequence was established,and by gray disaster prediction theory,the possible great drought years in future in Shaoyang district were predicted. The results showed that one quasi-periodic of great drought occurrence in Shaoyang district is 2 years,the next great drought years are 2010,2012 and 2015. Gray prediction drought theory will provide scientific basis for drought resistance work in Shaoyang district.
基金Projects(51375222,51175242)supported by the National Natural Science Foundation of China
文摘To decrease breakdown time and improve machine operation reliability,accurate residual useful life(RUL) prediction has been playing a critical role in condition based monitoring.A data fusion method was proposed to achieve online RUL prediction of slewing bearings,which consisted of a reliability based RUL prediction model and a data driven failure rate(FR) estimation model.Firstly,an RUL prediction model was developed based on modified Weibull distribution to build the relationship between RUL and FR.Secondly,principal component analysis(PCA) was introduced to process multi-dimensional life-cycle vibration signals,and continuous squared prediction error(CSPE) and its time-domain features were employed as equipment performance degradation features.Afterwards,an FR estimation model was established on basis of the degradation features and relevant FRs using simplified fuzzy adaptive resonance theory map(SFAM) neural network.Consequently,real-time FR of equipment can be obtained through FR estimation model,and then accurate RUL can be calculated through the RUL prediction model.Results of a slewing bearing life test show that CSPE is an effective indicator of performance degradation process of slewing bearings,and that by combining actual load condition and real-time monitored data,the calculation time is reduced by 87.3%and the accuracy is increased by 0.11%,which provides a potential for online RUL prediction of slewing bearings and other various machineries.
基金Project(51408173)supported by the National Natural Science Foundation of China
文摘A viscoelastic micromechanical model is presented to predict the dynamic modulus of asphalt concrete (AC) and investigate the effect of imperfect interface between asphalt mastic and aggregates on the overall viscoelastic characteristics of AC. The linear spring layer model is introduced to simulate the interface imperfection. Based on the effective medium theory, the viscoelastic micromechanical model is developed by two equivalence processes. The present prediction is compared with available experimental data to verify the developed framework. It is found that the proposed model has the capability to predict the dynamic modulus of AC. Interface effect on the dynamic modulus of AC is discussed using the developed model. It is shown that the interfacial bonding strength has a significant influence on the global mechanical performance of AC, and that continued improvement in surface fimctionalization is necessary to realize the full potential of aggregates reinforcement.
文摘This study applies the situational theory of publics (STP) to a health crisis by exploring the effect of anger on public behavior. The results of a survey administered on the case of the candlelight rallies on the U.S. beef imports in South Korea in 2008 demonstrated that involvement, problem recognition, and constraint recognition predicted communication behaviors as well as various issue-related online and offline behaviors. In addition, anger was found to be a significant driving force for publics to perform the behaviors. The segmented publics showed significantly different levels of anger, information processing and seeking, online behaviors, and participation in the candlelight rallies
基金supported by the National Basic Research Program of China(Grant No.2011CB707605)the Natural Science Foundation of China(Grants Nos.50925519,51003015,and 51005048)the Research Funding for the Doctor Program from China Educational Ministry(Grant No.20100092110051)
文摘The nanopore size effect on translocation of poly(dT)30through Si3N4 membrane is investigated.In this paper,we report that the speed of the poly(dT)30 transport through Si3N4 nanopores can be slowed down by half through increasing the nanopore diameter from 4.8 nm to 10.8 nm.The results are consistent with our simulation results.Besides,the current blockage induced by DNA passing through the nanopore is less obvious as pore diameter is larger,which is in good agreement with the theoretical prediction.The conclusion about DNA transport through nanopores is beneficial for the design of DNA sequencing devices.
文摘Since opening sizable bandgaps in bilayer graphene (BLG) was proven possible, BLG has attracted considerable attention as a promising high-mobility candidate material for many electronic and optoelectronic applications. However, the bandgaps observed in the transport experiments reported in the literature are far smaller than both the theoretical predictions and the bandgaps extracted from optical measurements. In this study, we investigate the factors preventing the formation of large bandgaps and demonstrate that a -200-meV transport bandgap can be opened in BLG by scaling the gate dielectric and employing a ribbon channel to suppress the percolative transport. This is the largest transport bandgap that has been achieved in BLG to date.
文摘The optical effect of a nanometer or sub-nanometer interfacial layer of condensed molecules surrounding individual nanomaterials such as single-walled carbon nanotubes (SWCNTs) has been studied theoretically and experimentally. This interfacial layer, when illuminated by light, behaves as an optical dipole lattice and contributes an instantaneous near field which enhances the local field on neighboring atoms, molecules, or nanomaterials, which in turn may lead to enhanced Rayleigh scattering, Raman scattering, and fluorescence. The theory of this interface dipole enhanced effect (IDEE) predicts that a smaller distance between the nanomaterials and the plane of the interracial layer, or a larger ratio of the dielectric constants of the interfacial layer to the surrounding medium, will result in a larger field enhancement factor. This prediction is further experimentally verified by several implementations of enhanced Rayleigh scattering of SWCNTs as well as in situ Rayleigh scattering of gradually charged SWCNTs. The interface dipole enhanced Rayleigh scattering not only enables true-color real-time imaging of nanomaterials, but also provides an effective means to peer into the subtle interfacial phenomena.