We study the geometries, stabilities, electronic and magnetic properties of （MgO）n （n=2-10） clusters doped with a single Mn atom using the density functional theory with the gener- alized gradient approximation. T...We study the geometries, stabilities, electronic and magnetic properties of （MgO）n （n=2-10） clusters doped with a single Mn atom using the density functional theory with the gener- alized gradient approximation. The optimized geometries show that the impurity Mn atom prefers to replace the Mg atom which has low coordination number in all the lowest-energy MnMgn-1On （n=2-10） structures. The stability analysis clearly represents that the average binding energies of the doped clusters are larger than those of the corresponding pure （MgO）n clusters. Maximum peaks of the second order energy differences are observed for MnMg~_1On clusters at n=6, 9, implying that these clusters exhibit higher stability than their neighboring clusters. In addition, all the Mn-doped Mg clusters exhibit high total magnetic moments with the exception of MnMgO2 which has 3.00μB. Their magnetic behavior is attributed to the impurity Mn atom, the charge transfer modes, and the size of MnMgn- 1On clusters.展开更多
煤炭是我国能源资源安全的压舱石,“双碳”背景下实现煤炭清洁加工与高效利用意义重大,而灰分检测对煤炭清洁化和智能化发展尤为重要。针对现有灰分检测存在的检测精度有待提高的突出问题,以两淮矿区典型煤样为研究对象,通过慢灰和X射...煤炭是我国能源资源安全的压舱石,“双碳”背景下实现煤炭清洁加工与高效利用意义重大,而灰分检测对煤炭清洁化和智能化发展尤为重要。针对现有灰分检测存在的检测精度有待提高的突出问题,以两淮矿区典型煤样为研究对象,通过慢灰和X射线荧光(X ray fluorescence,XRF)测试系统地探究了煤样的灰分和元素组成分布规律,并结合机器学习理论构建了灰分-元素特征数据集;结合灰色系统理论和新陈代谢算法,构建了自适应的GM(1,N)动态网络灰分拟合优化模型,并详细设计了动态网络算法流程;提出了GM(1,N)动态模型的关键超参数,并通过与常规拟合方法对比,全面地评价了模型拟合性能。结果表明:两淮矿区煤可视为由可燃元素和成灰元素共同构成,且成灰元素中质量分数占比最高为Si和Al,次之为S、Fe和Ca等,最少为P和Cl等,并且煤中成灰元素总含量与灰分呈正相关,而可燃元素与之相反;以灰分为标签值、以组成元素为特征值,形成了煤的灰分-元素特征数据集;以样本数据划分→动态网络灰分拟合→模型评价机制→动态拟合模型自适应优化→鲁棒性提升→多轮迭代优化为主线设计了GM(1,N)动态网络灰分拟合模型及其算法流程,有效提升了数据集稳定性和新鲜度,并且迭代收敛速度快,灰分误差阈值5%时其准确率达100%;对比经典GM(1,N)模型和常规多元线性回归模型,证明了新模型的灰分拟合性能得到显著提升,其相对误差为0.16%~4.96%、误差均值仅2.29%。展开更多
This paper studies supersonic jet-cooled 1-fluoronaphthalene （1FN） clusters by ultraviolet （UV） laser ionization at 281 nm in a time-of-flight mass spectrometer. The （1FN）＋ （n=1-3） series cluster ions are obs...This paper studies supersonic jet-cooled 1-fluoronaphthalene （1FN） clusters by ultraviolet （UV） laser ionization at 281 nm in a time-of-flight mass spectrometer. The （1FN）＋ （n=1-3） series cluster ions are observed where the signal intensity decreases with increasing cluster size. The effects of sample inlet pressures and ionization laser fluxes to mass spectral distribution are measured. Using density functional theory calculations, it obtains a planar geometric structure of 1FN dimer which is combined through two hydrogen bonds. The mass spectra indicate that the intensity of 1FN trimer is much weaker than that of 1FN dimer and this feature is attributed to the fact that the dimer may form the first ＂shell＂ in geometric structure while the larger clusters are generated based on this fundamental unit.展开更多
A theory of （1＋1）-dimensional gravity is constructed on the basis of the teleparallel equivalent of general relativity. The fundamental field variables are the tetrad fields ei^μ and the gravity is attributed to t...A theory of （1＋1）-dimensional gravity is constructed on the basis of the teleparallel equivalent of general relativity. The fundamental field variables are the tetrad fields ei^μ and the gravity is attributed to the torsion. A dilatonic spherically symmetric exact solution of the gravitational field equations characterized by two parameters M and Q is derived. The energy associated with this solution is calculated using the two-dimensional gravitational energy- momentum formula.展开更多
The thermodynamic stability and lithiated/delithiated potentials of LiFexMn1-xPO4 were studied with density functional theorical calculations. The results show that the formation free energy of the LiFexMn1-xPO4 solid...The thermodynamic stability and lithiated/delithiated potentials of LiFexMn1-xPO4 were studied with density functional theorical calculations. The results show that the formation free energy of the LiFexMn1-xPO4 solid solution is slightly higher than that of the phase-separated mixture of LiFePO4 and LiMnPO4, and the two forms may co-exist in the actual LiFexMn1-xPO4 materials. The calculation manifests that the lithiated/delithiated potentials of LiFexMn1-xPO4 solid solutions vary via the Mn/Fe ratio and the spatial arrangements of the transition metal ions, and the result is used to explain the shape of capacity-voltage curves. Experimentally, we have synthesized the LiFexMn1-xPO4 materials by solid-phase reaction method. The existence of the LiFexMn1-xPO4 solid solution is thought to be responsible for the appearance of additional capacity-voltage plateau observed in the experiment.展开更多
An Ethereum blockchain based on proof of stake ( PoS) consensus mechanism is used to achieve the data sharing within the civil aviation service platform for both airport group management and passengers. Considering th...An Ethereum blockchain based on proof of stake ( PoS) consensus mechanism is used to achieve the data sharing within the civil aviation service platform for both airport group management and passengers. Considering the Gas consumption of Ethereum, the dynamic batch-service capacity constraint by the Block Gas Limit and the priority mechanism depending on the different Gas Price of transactions, M/ G/1 queuing theory with batch-service is used to construct the service model of transactions confirmation process in the proposed blockchain system, where the effects of transactions arrival rate, block capacity, service rate and number of nodes on the average confirmation time of transactions with different priority are analyzed, and eventually a performance analysis model of blockchain for civil aviation business data is proposed. The simulation results prove the usability and accuracy of the model, which can provide both theoretical basis for data sharing of civil aviation using Ethereum blockchain and the further optimization of transactions confirmation time.展开更多
The N-representability conditions on the reduced second-order reduced density matrix (2-RDM), impose restrictions not only in the context of reduced density matrix theory (RDMT), but also on functionals advanced in on...The N-representability conditions on the reduced second-order reduced density matrix (2-RDM), impose restrictions not only in the context of reduced density matrix theory (RDMT), but also on functionals advanced in one-matrix theory such as natural orbital functional theory (NOFT), and on functionals depending on the one-electron density such as those of density functional theory (DFT). We review some aspects of the applications of these N-representability conditions in these theories and present some conclusions.展开更多
With the rapid development of 5G technology,it has become fast and easy for people to transmit information on the Internet.Digital images can express information more intuitively,so transmitting information through im...With the rapid development of 5G technology,it has become fast and easy for people to transmit information on the Internet.Digital images can express information more intuitively,so transmitting information through images has excellent applications.This paper uses a new chaotic system called 1D-Sin-Logistic-Map(1D-SLM).1D-SLM has two control parameters,which can provide larger parameter space,and the parameter space in the chaotic state is continuous.Through Lyapunov exponent analysis(LE),bifurcation diagrams analysis,spectral entropy analysis(SE),and 0-1 test,it is verified that 1D-SLM has complex dynamic behavior and is very suitable for cryptography.Compared with other 1D chaotic systems,the 1D-SLM has a larger Lyapunov exponent(LE)and spectral entropy(SE).For color image encryption algorithms,only relying on chaotic mapping is not enough to ensure security.So combined with 1D-SLM,we design a color image encryption algorithm,which is implemented by plane expansion,which reduces the correlation between the three channels of color images.The experimental results show that the proposed cross-plane color image encryption algorithm is safe and resistant to common attack methods.展开更多
文摘We study the geometries, stabilities, electronic and magnetic properties of （MgO）n （n=2-10） clusters doped with a single Mn atom using the density functional theory with the gener- alized gradient approximation. The optimized geometries show that the impurity Mn atom prefers to replace the Mg atom which has low coordination number in all the lowest-energy MnMgn-1On （n=2-10） structures. The stability analysis clearly represents that the average binding energies of the doped clusters are larger than those of the corresponding pure （MgO）n clusters. Maximum peaks of the second order energy differences are observed for MnMg~_1On clusters at n=6, 9, implying that these clusters exhibit higher stability than their neighboring clusters. In addition, all the Mn-doped Mg clusters exhibit high total magnetic moments with the exception of MnMgO2 which has 3.00μB. Their magnetic behavior is attributed to the impurity Mn atom, the charge transfer modes, and the size of MnMgn- 1On clusters.
文摘煤炭是我国能源资源安全的压舱石,“双碳”背景下实现煤炭清洁加工与高效利用意义重大,而灰分检测对煤炭清洁化和智能化发展尤为重要。针对现有灰分检测存在的检测精度有待提高的突出问题,以两淮矿区典型煤样为研究对象,通过慢灰和X射线荧光(X ray fluorescence,XRF)测试系统地探究了煤样的灰分和元素组成分布规律,并结合机器学习理论构建了灰分-元素特征数据集;结合灰色系统理论和新陈代谢算法,构建了自适应的GM(1,N)动态网络灰分拟合优化模型,并详细设计了动态网络算法流程;提出了GM(1,N)动态模型的关键超参数,并通过与常规拟合方法对比,全面地评价了模型拟合性能。结果表明:两淮矿区煤可视为由可燃元素和成灰元素共同构成,且成灰元素中质量分数占比最高为Si和Al,次之为S、Fe和Ca等,最少为P和Cl等,并且煤中成灰元素总含量与灰分呈正相关,而可燃元素与之相反;以灰分为标签值、以组成元素为特征值,形成了煤的灰分-元素特征数据集;以样本数据划分→动态网络灰分拟合→模型评价机制→动态拟合模型自适应优化→鲁棒性提升→多轮迭代优化为主线设计了GM(1,N)动态网络灰分拟合模型及其算法流程,有效提升了数据集稳定性和新鲜度,并且迭代收敛速度快,灰分误差阈值5%时其准确率达100%;对比经典GM(1,N)模型和常规多元线性回归模型,证明了新模型的灰分拟合性能得到显著提升,其相对误差为0.16%~4.96%、误差均值仅2.29%。
文摘This paper studies supersonic jet-cooled 1-fluoronaphthalene （1FN） clusters by ultraviolet （UV） laser ionization at 281 nm in a time-of-flight mass spectrometer. The （1FN）＋ （n=1-3） series cluster ions are observed where the signal intensity decreases with increasing cluster size. The effects of sample inlet pressures and ionization laser fluxes to mass spectral distribution are measured. Using density functional theory calculations, it obtains a planar geometric structure of 1FN dimer which is combined through two hydrogen bonds. The mass spectra indicate that the intensity of 1FN trimer is much weaker than that of 1FN dimer and this feature is attributed to the fact that the dimer may form the first ＂shell＂ in geometric structure while the larger clusters are generated based on this fundamental unit.
文摘A theory of （1＋1）-dimensional gravity is constructed on the basis of the teleparallel equivalent of general relativity. The fundamental field variables are the tetrad fields ei^μ and the gravity is attributed to the torsion. A dilatonic spherically symmetric exact solution of the gravitational field equations characterized by two parameters M and Q is derived. The energy associated with this solution is calculated using the two-dimensional gravitational energy- momentum formula.
基金supported by the Science and Technology Foundation of Jiangsu Province(BK20151237)the Special Nano-technology of Suzhou(ZXG2013004)+2 种基金USTC-NSRL Association Fundingthe Collaborative Innovation Centre of Suzhou Nano Science and Technologythe Supercomputation Center of USTC
文摘The thermodynamic stability and lithiated/delithiated potentials of LiFexMn1-xPO4 were studied with density functional theorical calculations. The results show that the formation free energy of the LiFexMn1-xPO4 solid solution is slightly higher than that of the phase-separated mixture of LiFePO4 and LiMnPO4, and the two forms may co-exist in the actual LiFexMn1-xPO4 materials. The calculation manifests that the lithiated/delithiated potentials of LiFexMn1-xPO4 solid solutions vary via the Mn/Fe ratio and the spatial arrangements of the transition metal ions, and the result is used to explain the shape of capacity-voltage curves. Experimentally, we have synthesized the LiFexMn1-xPO4 materials by solid-phase reaction method. The existence of the LiFexMn1-xPO4 solid solution is thought to be responsible for the appearance of additional capacity-voltage plateau observed in the experiment.
基金the Open Foundation of Key Laboratory of Airports Cluster Intelligent Operation(No.KLACIO201900006124)National Natural Science Foundation of China(No.61901011)+1 种基金Foundation of Beijing Municipal Commission of Education(No.KM202010005017,KM202110005021)Beijing Natural Science Foundation(No.L192002).
文摘An Ethereum blockchain based on proof of stake ( PoS) consensus mechanism is used to achieve the data sharing within the civil aviation service platform for both airport group management and passengers. Considering the Gas consumption of Ethereum, the dynamic batch-service capacity constraint by the Block Gas Limit and the priority mechanism depending on the different Gas Price of transactions, M/ G/1 queuing theory with batch-service is used to construct the service model of transactions confirmation process in the proposed blockchain system, where the effects of transactions arrival rate, block capacity, service rate and number of nodes on the average confirmation time of transactions with different priority are analyzed, and eventually a performance analysis model of blockchain for civil aviation business data is proposed. The simulation results prove the usability and accuracy of the model, which can provide both theoretical basis for data sharing of civil aviation using Ethereum blockchain and the further optimization of transactions confirmation time.
文摘The N-representability conditions on the reduced second-order reduced density matrix (2-RDM), impose restrictions not only in the context of reduced density matrix theory (RDMT), but also on functionals advanced in one-matrix theory such as natural orbital functional theory (NOFT), and on functionals depending on the one-electron density such as those of density functional theory (DFT). We review some aspects of the applications of these N-representability conditions in these theories and present some conclusions.
基金This research was supported by the National Natural Science Foundation of China(61802212).
文摘With the rapid development of 5G technology,it has become fast and easy for people to transmit information on the Internet.Digital images can express information more intuitively,so transmitting information through images has excellent applications.This paper uses a new chaotic system called 1D-Sin-Logistic-Map(1D-SLM).1D-SLM has two control parameters,which can provide larger parameter space,and the parameter space in the chaotic state is continuous.Through Lyapunov exponent analysis(LE),bifurcation diagrams analysis,spectral entropy analysis(SE),and 0-1 test,it is verified that 1D-SLM has complex dynamic behavior and is very suitable for cryptography.Compared with other 1D chaotic systems,the 1D-SLM has a larger Lyapunov exponent(LE)and spectral entropy(SE).For color image encryption algorithms,only relying on chaotic mapping is not enough to ensure security.So combined with 1D-SLM,we design a color image encryption algorithm,which is implemented by plane expansion,which reduces the correlation between the three channels of color images.The experimental results show that the proposed cross-plane color image encryption algorithm is safe and resistant to common attack methods.
