The atomic pair distribution function（PDF） reveals the interatomic distance in a material directly in real-space. It is a very powerful method to characterize the local structure of materials. With the help of the t...The atomic pair distribution function（PDF） reveals the interatomic distance in a material directly in real-space. It is a very powerful method to characterize the local structure of materials. With the help of the third generation synchrotron facility and spallation neutron source worldwide, the PDF method has developed quickly both experimentally and theoretically in recent years. Recently this method was successfully implemented at the Shanghai Synchrotron Radiation Facility（SSRF）. The data quality is very high and this ensures the applicability of the method to study the subtle structural changes in complex materials. In this article, we introduce in detail this new method and show some experimental data we collected.展开更多
Battery materials are of vital importance in powering a elean and sustainable society.Improving their performance relies on a clear and fundamental understanding of their properties,in particular,structural properties...Battery materials are of vital importance in powering a elean and sustainable society.Improving their performance relies on a clear and fundamental understanding of their properties,in particular,structural properties.Pair distribution function(PDF) analysis,which takes into account both Bragg scattering and diffuse scattering,can probe structures of both crystalline and amorphous phases in battery materials.This review first introduces the principle of PDF,followed by its application in battery materials.It shows that PDF is an effective tool in studying a series of key scientific topics in battery materials.They range from local ordering,nano-phase quantification,anion redox reaction,to lithium storage mechanism,and so on.展开更多
The structure transitions in cluster-cluster aggregation (CCA) and diffusion-limited aggregation (DLA) under external electric fields have been investigated by computer simulations. With the increase of external elect...The structure transitions in cluster-cluster aggregation (CCA) and diffusion-limited aggregation (DLA) under external electric fields have been investigated by computer simulations. With the increase of external electric field, there exists a structure transition from disorder to order, i. e., the aggregates change from fractals of diffusion-limited CCA and DLA to the electrorheological chains parallel to electric field. Pair distribution shows, the system changes from local order to long-range order gradually with the external field rising.展开更多
In distributed fusion,when one or more sensors are disturbed by faults,a common problem is that their local estimations are inconsistent with those of other fault-free sensors.Most of the existing fault-tolerant distr...In distributed fusion,when one or more sensors are disturbed by faults,a common problem is that their local estimations are inconsistent with those of other fault-free sensors.Most of the existing fault-tolerant distributed fusion algorithms,such as the Covariance Union(CU)and Faulttolerant Generalized Convex Combination(FGCC),are only used for the point estimation case where local estimates and their associated error covariances are provided.A treatment with focus on the fault-tolerant distributed fusions of arbitrary local Probability Density Functions(PDFs)is lacking.For this problem,we first propose Kullback–Leibler Divergence(KLD)and reversed KLD induced functional Fuzzy c-Means(FCM)clustering algorithms to soft cluster all local PDFs,respectively.On this basis,two fault-tolerant distributed fusion algorithms of arbitrary local PDFs are then developed.They select the representing PDF of the cluster with the largest sum of memberships as the fused PDF.Numerical examples verify the better fault tolerance of the developed two distributed fusion algorithms.展开更多
Using the Skyrme density functional theory,potential energy surfaces of^(240)Pu with constraints on the axial quadrupole and octupole deformations(q_(20)and q_(30))were calculated.The volume-like and surface-like pair...Using the Skyrme density functional theory,potential energy surfaces of^(240)Pu with constraints on the axial quadrupole and octupole deformations(q_(20)and q_(30))were calculated.The volume-like and surface-like pairing forces,as well as a combination of these two forces,were used for the Hartree–Fock–Bogoliubov approximation.Variations in the least-energy fission path,fission barrier,pairing energy,total kinetic energy,scission line,and mass distribution of the fission fragments based on the different forms of the pairing forces were analyzed and discussed.The fission dynamics were studied based on the timedependent generator coordinate method plus the Gaussian overlap approximation.The results demonstrated a sensitivity of the mass and charge distributions of the fission fragments on the form of the pairing force.Based on the investigation of the neutron-induced fission of^(239)Pu,among the volume,mixed,and surface pairing forces,the mixed pairing force presented a good reproduction of the experimental data.展开更多
The probability distributions of small sample data are difficult to determine,while a large proportion of samples occur in the early failure period,so it is particularly important to make full use of these data in the...The probability distributions of small sample data are difficult to determine,while a large proportion of samples occur in the early failure period,so it is particularly important to make full use of these data in the statistical analysis.Based on gamma distribution,four methods of probability density function(PDF)reconstruction with early failure data are proposed,and then the mean time between failures(MTBF)evaluation expressions are concluded from the reconstructed PDFs.Both theory analysis and an example show that method 2 is the best evaluation method in dealing with early-failure-small-sample data.The reconstruction methods of PDF also have certain guiding significance for other distribution types.展开更多
为了有效评价测量响应中不确定性对结构参量识别结果的影响,提出一种基于λ概率密度函数(Probability distribution function,PDF)和一次二阶矩的不确定性计算反求方法。采用二次衍生λ-PDF对待识不确定性参量的PDF进行建模。内层通过...为了有效评价测量响应中不确定性对结构参量识别结果的影响,提出一种基于λ概率密度函数(Probability distribution function,PDF)和一次二阶矩的不确定性计算反求方法。采用二次衍生λ-PDF对待识不确定性参量的PDF进行建模。内层通过对参量呈λ-PDF的功能函数采用一次二阶矩法进行正问题求解,得到计算响应的概率分布;外层通过最小化测量响应与计算响应之间的概率分布特征量将不确定性反问题转化为确定性的最优化问题,并用隔代映射遗传算法识别未知参量λ-PDF的参数。本方法不仅有效地实现了结构未知参量PDF的估计,而且与传统基于抽样的统计方法相比,计算效率较高。数值算例和工程应用验证了本方法的可行性和有效性。展开更多
A kind of amphiphilic functional monomer was selected to modify polyacrylamide （PAM） or partially hydrolyzed polyacrylamide （HPAM）. The relative properties of the modified polyacrylamide （HM-PAM） and modified pa...A kind of amphiphilic functional monomer was selected to modify polyacrylamide （PAM） or partially hydrolyzed polyacrylamide （HPAM）. The relative properties of the modified polyacrylamide （HM-PAM） and modified partially hydrolyzed polyacrylamide （HM-HPAM） such as radius of gyration （Rg）, hydrodynamic radius （RH）, and radial distribution functions （RDFs） have been studied to find the intrinsic relation between the microstructure of the polymer chain and the intrinsic viscosities with changing the amotmt of modified monomers from 1% to 4%. The simulation results show that, compared to HPAM, HM-HPAM has a better performance in increasing viscosity when the percentage of modified monomers is 2% and has a stronger salt tolerance when the modified monomers is 4%. Furthermore, a complex hydrogen bonding network was revealed with the analysis of radial distribution functions （RDFs） and the pair correlation function was used to investigate the diffusivity of Na^＋ and carbon atoms in the COO^- group.展开更多
The Hypoexponential distribution is the distribution of the sum of n ≥ 2 independent Exponential random variables. This distribution is used in moduling multiple exponential stages in series. This distribution can be...The Hypoexponential distribution is the distribution of the sum of n ≥ 2 independent Exponential random variables. This distribution is used in moduling multiple exponential stages in series. This distribution can be used in many domains of application. In this paper we consider the case of n exponential Random Variable having distinct parameters. Using convolution, some properties ofLaplacetransform and the moment generating function, we analyse this case and give new properties and identities. Moreover, we shall study particular cases when are arithmetic and geometric.展开更多
为了研究LHCb 7 TeV W+、W-和Z实验数据对CT14HERA2部分子分布函数(Parton Distribution Functions,PDFs)的影响,首先将收集到的数据进行了理论预测并将其和实验测量结果进行了比较,在误差允许的范围内理论和实验符合的很好。其次,用误...为了研究LHCb 7 TeV W+、W-和Z实验数据对CT14HERA2部分子分布函数(Parton Distribution Functions,PDFs)的影响,首先将收集到的数据进行了理论预测并将其和实验测量结果进行了比较,在误差允许的范围内理论和实验符合的很好。其次,用误差PDFs更新软件包(Error PDFs Updated Method Package,EPUMP)更新了CT14HERA2 PDFs,并和全局拟合的PDFs进行了比较。最后,加入协方差矩阵后的实验数据可以在较大和较小的x区域减少d(x,Q)/u(x,Q)误差,同时也对CT14HERA2 PDFs进行了优化。验证结果表明,LHCb 7 TeV W+、W-和Z产生的实验数据在较大的x区域对g(x,Q)、d(x,Q)、d(x,Q)/u(x,Q)、d(x,Q)/u(x,Q)、u(x,Q)、d(x,Q)和u(x,Q)PDFs的中心值约束较大,可以用前4个误差PDFs代替原来全局拟合或优化后得到的56个误差集。展开更多
The mechanism research of structure-related reactions on Li_2MnO_3 is important to enhance the electrochemical performance of lithium-manganese-rich layered oxides.Although there are some reports on the structure evol...The mechanism research of structure-related reactions on Li_2MnO_3 is important to enhance the electrochemical performance of lithium-manganese-rich layered oxides.Although there are some reports on the structure evolution of Li_2MnO_3 during cycling process,the employed research techniques are very limited,mainly in/ex-situ X-ray diffraction,X-ray absorption and transmission electron microscopy.Here,atomic pair distribution function,a method to study the local atomic arrangement on the basis of average spectroscopic information,is used for the first time to study the local structure evolution of Li_2MnO_3 during electrochemical charge/discharge cycles.The results clearly demonstrate that Mn^(3+)/Mn^(4+)redox couple is activated and Mn ions are reduced during discharging process.Some Mn ions in Mn layers can significantly migrate to Li layers and occupy the octahedral sites.As a result,a portion of inserted Li ions can occupy the face-shared tetrahedron sites,accompanied by the formation of local spinel-like structure.This work provides an important and suitable method based on the average spectroscopic information to investigate the local structure of electrode materials of lithium-ion batteries as well as other advanced battery systems.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant No.U1232112)the National Key Basic Research Program of China(Grant No.2012CB825700)
文摘The atomic pair distribution function（PDF） reveals the interatomic distance in a material directly in real-space. It is a very powerful method to characterize the local structure of materials. With the help of the third generation synchrotron facility and spallation neutron source worldwide, the PDF method has developed quickly both experimentally and theoretically in recent years. Recently this method was successfully implemented at the Shanghai Synchrotron Radiation Facility（SSRF）. The data quality is very high and this ensures the applicability of the method to study the subtle structural changes in complex materials. In this article, we introduce in detail this new method and show some experimental data we collected.
文摘Battery materials are of vital importance in powering a elean and sustainable society.Improving their performance relies on a clear and fundamental understanding of their properties,in particular,structural properties.Pair distribution function(PDF) analysis,which takes into account both Bragg scattering and diffuse scattering,can probe structures of both crystalline and amorphous phases in battery materials.This review first introduces the principle of PDF,followed by its application in battery materials.It shows that PDF is an effective tool in studying a series of key scientific topics in battery materials.They range from local ordering,nano-phase quantification,anion redox reaction,to lithium storage mechanism,and so on.
文摘The structure transitions in cluster-cluster aggregation (CCA) and diffusion-limited aggregation (DLA) under external electric fields have been investigated by computer simulations. With the increase of external electric field, there exists a structure transition from disorder to order, i. e., the aggregates change from fractals of diffusion-limited CCA and DLA to the electrorheological chains parallel to electric field. Pair distribution shows, the system changes from local order to long-range order gradually with the external field rising.
基金supported in part by the Open Fund of Intelligent Control Laboratory,China(No.ICL-2023–0202)in part by National Key R&D Program of China(Nos.2021YFC2202600,2021YFC2202603)。
文摘In distributed fusion,when one or more sensors are disturbed by faults,a common problem is that their local estimations are inconsistent with those of other fault-free sensors.Most of the existing fault-tolerant distributed fusion algorithms,such as the Covariance Union(CU)and Faulttolerant Generalized Convex Combination(FGCC),are only used for the point estimation case where local estimates and their associated error covariances are provided.A treatment with focus on the fault-tolerant distributed fusions of arbitrary local Probability Density Functions(PDFs)is lacking.For this problem,we first propose Kullback–Leibler Divergence(KLD)and reversed KLD induced functional Fuzzy c-Means(FCM)clustering algorithms to soft cluster all local PDFs,respectively.On this basis,two fault-tolerant distributed fusion algorithms of arbitrary local PDFs are then developed.They select the representing PDF of the cluster with the largest sum of memberships as the fused PDF.Numerical examples verify the better fault tolerance of the developed two distributed fusion algorithms.
基金supported by the National Key R&D Program of China(No.2022YFA1602000)National Natural Science Foundation of China(Nos.12275081,U2067205,11790325,and U1732138)the Continuous-support Basic Scientific Research Project。
文摘Using the Skyrme density functional theory,potential energy surfaces of^(240)Pu with constraints on the axial quadrupole and octupole deformations(q_(20)and q_(30))were calculated.The volume-like and surface-like pairing forces,as well as a combination of these two forces,were used for the Hartree–Fock–Bogoliubov approximation.Variations in the least-energy fission path,fission barrier,pairing energy,total kinetic energy,scission line,and mass distribution of the fission fragments based on the different forms of the pairing forces were analyzed and discussed.The fission dynamics were studied based on the timedependent generator coordinate method plus the Gaussian overlap approximation.The results demonstrated a sensitivity of the mass and charge distributions of the fission fragments on the form of the pairing force.Based on the investigation of the neutron-induced fission of^(239)Pu,among the volume,mixed,and surface pairing forces,the mixed pairing force presented a good reproduction of the experimental data.
基金National Science and Technology Major Project of China(No.2016ZX04003001)。
文摘The probability distributions of small sample data are difficult to determine,while a large proportion of samples occur in the early failure period,so it is particularly important to make full use of these data in the statistical analysis.Based on gamma distribution,four methods of probability density function(PDF)reconstruction with early failure data are proposed,and then the mean time between failures(MTBF)evaluation expressions are concluded from the reconstructed PDFs.Both theory analysis and an example show that method 2 is the best evaluation method in dealing with early-failure-small-sample data.The reconstruction methods of PDF also have certain guiding significance for other distribution types.
文摘为了有效评价测量响应中不确定性对结构参量识别结果的影响,提出一种基于λ概率密度函数(Probability distribution function,PDF)和一次二阶矩的不确定性计算反求方法。采用二次衍生λ-PDF对待识不确定性参量的PDF进行建模。内层通过对参量呈λ-PDF的功能函数采用一次二阶矩法进行正问题求解,得到计算响应的概率分布;外层通过最小化测量响应与计算响应之间的概率分布特征量将不确定性反问题转化为确定性的最优化问题,并用隔代映射遗传算法识别未知参量λ-PDF的参数。本方法不仅有效地实现了结构未知参量PDF的估计,而且与传统基于抽样的统计方法相比,计算效率较高。数值算例和工程应用验证了本方法的可行性和有效性。
基金financially supported by the National Natural Science Foundation of China(No.20904035)
文摘A kind of amphiphilic functional monomer was selected to modify polyacrylamide （PAM） or partially hydrolyzed polyacrylamide （HPAM）. The relative properties of the modified polyacrylamide （HM-PAM） and modified partially hydrolyzed polyacrylamide （HM-HPAM） such as radius of gyration （Rg）, hydrodynamic radius （RH）, and radial distribution functions （RDFs） have been studied to find the intrinsic relation between the microstructure of the polymer chain and the intrinsic viscosities with changing the amotmt of modified monomers from 1% to 4%. The simulation results show that, compared to HPAM, HM-HPAM has a better performance in increasing viscosity when the percentage of modified monomers is 2% and has a stronger salt tolerance when the modified monomers is 4%. Furthermore, a complex hydrogen bonding network was revealed with the analysis of radial distribution functions （RDFs） and the pair correlation function was used to investigate the diffusivity of Na^＋ and carbon atoms in the COO^- group.
文摘The Hypoexponential distribution is the distribution of the sum of n ≥ 2 independent Exponential random variables. This distribution is used in moduling multiple exponential stages in series. This distribution can be used in many domains of application. In this paper we consider the case of n exponential Random Variable having distinct parameters. Using convolution, some properties ofLaplacetransform and the moment generating function, we analyse this case and give new properties and identities. Moreover, we shall study particular cases when are arithmetic and geometric.
文摘为了研究LHCb 7 TeV W+、W-和Z实验数据对CT14HERA2部分子分布函数(Parton Distribution Functions,PDFs)的影响,首先将收集到的数据进行了理论预测并将其和实验测量结果进行了比较,在误差允许的范围内理论和实验符合的很好。其次,用误差PDFs更新软件包(Error PDFs Updated Method Package,EPUMP)更新了CT14HERA2 PDFs,并和全局拟合的PDFs进行了比较。最后,加入协方差矩阵后的实验数据可以在较大和较小的x区域减少d(x,Q)/u(x,Q)误差,同时也对CT14HERA2 PDFs进行了优化。验证结果表明,LHCb 7 TeV W+、W-和Z产生的实验数据在较大的x区域对g(x,Q)、d(x,Q)、d(x,Q)/u(x,Q)、d(x,Q)/u(x,Q)、u(x,Q)、d(x,Q)和u(x,Q)PDFs的中心值约束较大,可以用前4个误差PDFs代替原来全局拟合或优化后得到的56个误差集。
基金supported financially by the Beijing Natural Science Foundation(B)(KZ201610005003)National Natural Science Foundation of China(51622202,U1507107,21603009 and 51802009)+1 种基金National Key R&D Program of China(2018YFB0104302)Guangdong Science and Technology Project(2016B010114001)
文摘The mechanism research of structure-related reactions on Li_2MnO_3 is important to enhance the electrochemical performance of lithium-manganese-rich layered oxides.Although there are some reports on the structure evolution of Li_2MnO_3 during cycling process,the employed research techniques are very limited,mainly in/ex-situ X-ray diffraction,X-ray absorption and transmission electron microscopy.Here,atomic pair distribution function,a method to study the local atomic arrangement on the basis of average spectroscopic information,is used for the first time to study the local structure evolution of Li_2MnO_3 during electrochemical charge/discharge cycles.The results clearly demonstrate that Mn^(3+)/Mn^(4+)redox couple is activated and Mn ions are reduced during discharging process.Some Mn ions in Mn layers can significantly migrate to Li layers and occupy the octahedral sites.As a result,a portion of inserted Li ions can occupy the face-shared tetrahedron sites,accompanied by the formation of local spinel-like structure.This work provides an important and suitable method based on the average spectroscopic information to investigate the local structure of electrode materials of lithium-ion batteries as well as other advanced battery systems.
