We employed random distributions and gradient descent methods for the Generator Coordinate Method(GCM)to identify effective basis wave functions,taking halo nuclei ^(6)He and ^(6)Li as examples.By comparing the ground...We employed random distributions and gradient descent methods for the Generator Coordinate Method(GCM)to identify effective basis wave functions,taking halo nuclei ^(6)He and ^(6)Li as examples.By comparing the ground state(0^(+))energy of ^(6)He and the excited state(0^(+))energy of 6 Li calculated with various random distributions and manually selected generation coordinates,we found that the heavy tail characteristic of the logistic distribution better describes the features of the halo nuclei.Subsequently,the Adam algorithm from machine learning was applied to optimize the basis wave functions,indicating that a limited number of basis wave functions can approximate the converged values.These results offer some empirical insights for selecting basis wave functions and contribute to the broader application of machine learning methods in predicting effective basis wave functions.展开更多
In this paper, a cluster model in particle flow code was used to simulate granite specimens after heat treatment under uniaxial compression. The results demonstrated that micro-cracks are randomly distributed in the s...In this paper, a cluster model in particle flow code was used to simulate granite specimens after heat treatment under uniaxial compression. The results demonstrated that micro-cracks are randomly distributed in the specimen when the temperature is below 300?C, and have partial coalescence when the temperature is up to 450?C, then form macro-cracks when the temperature is above 600?C. There is more inter-granular cracking than intra-granular cracking, and their ratio increases with increasing temperature.The micro-cracks are almost constant when the temperature decreases from 900?C to room temperature, except for quartz α–β phase transition temperature(573?C). The fracture evolution process is obviously affected by these cracks, especially at 600–900?C. Elevated temperature leads to easily developed displacement between the grains, and the capacity to store strain energy becomes weaker, corresponding to the plasticity of granite after heat treatment.展开更多
The chemisorption properties of N^18O adsorption on TiO2(110) surface were investigated by experimental and theoretical methods. The results of temperature programmed desorption (TPD) indicated that the temperatures o...The chemisorption properties of N^18O adsorption on TiO2(110) surface were investigated by experimental and theoretical methods. The results of temperature programmed desorption (TPD) indicated that the temperatures of the three desorption peaks of the main N2 molecules were at (low) temperature of 230 K, 450 K, and (high) temperature of 980 K. This meant that N^18O decomposed and recombined during the process of N2 desorption after N^18O was exposed. Analysis of thestable combination and orbital theory calculation of the surface reaction of NO adsorption on the TiO2(110) cluster modelshowed that there was clear preference for the Ti-NO orientation.展开更多
As a widely used measurement technique in rock mechanics,spatial correlation modeling of acoustic emission(AE)scattering signals is attracting increasing focus for describing mechanical behavior quantitatively.Unlike ...As a widely used measurement technique in rock mechanics,spatial correlation modeling of acoustic emission(AE)scattering signals is attracting increasing focus for describing mechanical behavior quantitatively.Unlike the statistical description of the spatial distribution of randomly generated AE signals,spatial correlation modeling is based mainly on short-range correlation considering the interrelationship of adjacent signals.As a new idea from percolation models,the covering strategy is used to build the most representative cube cluster,which corresponds to the critical scale at peak stress.Its modeling process of critical cube cluster depends strongly on the full connection of the main fracture network,and the corresponding cube for coverage is termed the critical cube.The criticality pertains to not only the transition of local-to-whole connection of the fracture network but also the increasing-to-decreasing transition of the deviatoric stress with an obvious stress drop in the brittle failure of granite.Determining a reasonable critical cube guarantees the best observation scale for investigating the failure process.Besides,the topological connection induces the geometric criticality of three descriptors,namely anisotropy,pore fraction,and specific surface area,which are evaluated separately and effectively.The results show that cluster modeling based on the critical cube is effective and has criticality in both topology and geometry,as well as the triaxial behavior.Furthermore,the critical cube length presents a high confidence probability of being correlated to the mineral particle size.Besides,its pore fraction of cube cluster is influenced strongly by the critical cube length and confining pressure.展开更多
Rod insulators are vital parts of the catenary of high speed railways(HSRs).There are many different catenary insulators,and the background of the insulator image is complicated.It is difficult to recognise insulators...Rod insulators are vital parts of the catenary of high speed railways(HSRs).There are many different catenary insulators,and the background of the insulator image is complicated.It is difficult to recognise insulators and detect defects automatically.In this paper,we propose a catenary intelligent defect detection algorithm based on Mask region-convolutional neural network(R-CNN)and an image processing model.Vertical projection technology is used to achieve single shed positioning and precise cutting of the insulator.Gradient,texture,and gray feature fusion(GTGFF)and a K-means clustering analysis model(KCAM)are proposed to detect broken insulators,dirt,foreign bodies,and flashover.Using this model,insulator recognition and defect detection can achieve a high recall rate and accuracy,and generalized defect detection.The algorithm is tested and verified on a dataset of realistic insulator images,and the accuracy and reliability of the algorithm satisfy current requirements for HSR catenary automatic inspection and intelligent maintenance.展开更多
The symmetric spin-orbit interactions of one-gluon-exchange and confinement are included in the nucleon-nucleon phase shift calculation in the framework of quark delocalization eolour screening model. The spin-orbit i...The symmetric spin-orbit interactions of one-gluon-exchange and confinement are included in the nucleon-nucleon phase shift calculation in the framework of quark delocalization eolour screening model. The spin-orbit interaction has little influence on D wave phase shift. For the triplet P waves, aPT is in good agreement with the experimental data and 3pLs is attractive but not strong enough, whereas 3 Pc is too strongly repulsive. Our results indicate that the symmetric spin-orbit interaction of one-gluon-exchange and confinement potential cannot give a good description of the triplet P wave phase shifts. More sophisticated considerations, the delocalization depending on the relative orientation between two cluster, might be needed to improve the description of P-wave NN interaction.展开更多
The modification of HZSM-5 zeolite with phosphorus and steam has been studied. Results show that 1% phosphorus and steam modified HZSM-5 has the highest catalytic activity for n-heptane. Physicochemical and catalytic ...The modification of HZSM-5 zeolite with phosphorus and steam has been studied. Results show that 1% phosphorus and steam modified HZSM-5 has the highest catalytic activity for n-heptane. Physicochemical and catalytic properties of 1% phosphorus and steam modified HZSM-5 zeolites have been investigated. The X-ray diffraction （XRD） results exhibit that there is considerable variation in the relative intensity of the individual diffraction peaks. The acidity of the samples decreases with an increase in the steaming temperature, which is determined by the IR of adsorbed pyridine and temperature programmed desorption （TPD） of ammonia. The oxidation state of phosphorus shown by XPS is ＋5, and a model for surface structure modification is proposed. The nitrogen adsorption isotherm for all samples is a combination of type I and type IV, all hysteresis loops resemble the H4-type. The density functional and cluster model methods have been invoked to select the phosphorus grafting model, and it was found that the phosphorus grafting model were more probable in the form of the terminal oxygen coordinating with aluminum.展开更多
The accumulation of He on a W surface during keV-He ion irradiation has been simulated using cluster dynamics modeling. This is based mainly on rate theory and improved by involving different types of objects, adoptin...The accumulation of He on a W surface during keV-He ion irradiation has been simulated using cluster dynamics modeling. This is based mainly on rate theory and improved by involving different types of objects, adopting up-to-date parameters and complex reaction processes, as well as considering the diffusion process along with depth. These new features make the simulated results compare very well with the experimental ones. The accumulation and diffusion processes are analyzed, and the depth and size dependence of the He concentrations contributed by different types of He clusters is also discussed. The exploration of the trapping and diffusion effects of the He atoms is helpful in understanding the evolution of the damages in the near-surface of plasma-facing materials under He ion irradiation.展开更多
The cavitation cloud of different internal structures results in different collapse pressures owing to the interaction among bubbles. The internal structure of cloud cavitation is required to accurately predict collap...The cavitation cloud of different internal structures results in different collapse pressures owing to the interaction among bubbles. The internal structure of cloud cavitation is required to accurately predict collapse pressure. A cavitation model was developed through dimensional analysis and direct numerical simulation of collapse of bubble cluster. Bubble number density was included in proposed model to characterize the internal structure of bubble cloud. Implemented on flows over a projectile, the proposed model predicts a higher collapse pressure compared with Singhal model. Results indicate that the collapse pressure of detached cavitation cloud is affected by bubble number density.展开更多
By use of self-consistent field Xα scattered-wave (SCF-Xα-SW) method, the electronic structure was calculated for four models of Ti4Al14X (X=Al, Fe, Ni and Cu) clusters. The Ti4Al14X cluster was developed based on L...By use of self-consistent field Xα scattered-wave (SCF-Xα-SW) method, the electronic structure was calculated for four models of Ti4Al14X (X=Al, Fe, Ni and Cu) clusters. The Ti4Al14X cluster was developed based on L12 Al3Ti-base intermetallic compound. The results are presented using the density of states (DOS) and one-electron properties, such as relative binding tendency between the atom and the model cluster, and hybrid bonding tendency between the alloying element and the host atoms. By comparing the four models of Ti4Al14X cluster, the effect of the Fe, Ni or Cu atom on the physical properties of Al3Ti-based L12 intermetallic compounds is analyzed. The results indicate that the addition of the Fe, Ni or Cu atom intensifies the relative binding tendency between Ti atom and Ti4Al14X cluster. It was found that the Fermi level (EF) lies in a maximum in the DOS for Ti4Al14Al cluster; on the contrary, the EF comes near a minimum tn the DOS for Ti4Al14X (X=Fe, Ni and Cu) cluster. Thus the L12 crystal structure for binary Al3Ti alloy is unstable, and the addition of the Fe, Ni or Cu atom to Al3Ti is benefical to stabilize L12 crystal structure. The calculation also shows that the Fe, Ni or Cu atom strengthens the hybrid bonding tendency between the central atom and the host atoms for Ti4Al14X cluster and thereby may lead to the constriction of the lattice of Al3Ti-base intermetallic compounds.展开更多
The density functional theory and the cluster model methods have been employed to investigate the interactions between thiophene and the HZSM-5 zeolites. The molecular complexes formed by the adsorption of thiophene o...The density functional theory and the cluster model methods have been employed to investigate the interactions between thiophene and the HZSM-5 zeolites. The molecular complexes formed by the adsorption of thiophene on silanol H3SiOH with two coordination forms, and the model Brrnsted acid sites of zeolite cluster H3Si（OH）AI（OH）2SiH3 upon the interaction with thiophene have been comparatively studied. Full optimization and frequency analysis of all cluster models have been carried out using the B3LYP hybrid method at 6-31G basis level for hydrogen atoms and 6-31＋G（d） basis set level for silicon, aluminum, oxygen, carbon, and sulfur atoms. The calculated results showed that the nature of interactions leading to the formation of the zeolite cluster-thiophene and silanol-thiophene complexes was associated with the van der Waals force confirmed by a slight change of geometric structures and properties. Thiophene is adsorbed on bridging hydroxyl group prior to silanol OH group judging from the magnitude of adsorption heat. The cluster model calculation reproducing the experimental prediction to form the experimental adsorption spectra of thiophene in HZSM-5 zeolite has illustrated the validity of the proposed adsorption models.展开更多
The α-target semimicroscopic single folding potentials have been derived by folding a composite (repul-sive and attractive) effective α-α interaction with the α-cluster distribution density in the target nuclei. T...The α-target semimicroscopic single folding potentials have been derived by folding a composite (repul-sive and attractive) effective α-α interaction with the α-cluster distribution density in the target nuclei. The obtained potentials are considered as the real part of the nuclear optical model potentials, while the imaginary parts are phe-nomenologicaly expressed using the Woods-Saxon form. Nine sets of measured experimental data of the 4He+12C and 4 He+16O elastic rainbow scattering over the energy range 80-240 MeV are analyzed using the obtained potentials. The data are successfully reproduced using the extracted potentials. The resulted reaction cross sections are also investigated and compared with the available corresponding data.展开更多
The geometry and electronic topology properties of Mg/Al hydrotalcite cluster models were comparatively investigated by means of density functional theory at GGA/DND levels.The results suggested that cluster model con...The geometry and electronic topology properties of Mg/Al hydrotalcite cluster models were comparatively investigated by means of density functional theory at GGA/DND levels.The results suggested that cluster model containing seven octahedral cations was the smallest size to be employed to simulate other properties.The fact that the n＋ charge of cluster models containing n aluminum atoms can reflect electronic properties of anionic clay layer sheet.The bond lengths of clusters can be modified by terminating with or without OH-/H2O groups in terms of principle of bond order conservation.展开更多
The existence of nanographene in cluster form is discussed in organic solvents. Theories are developed based on the columnlet, bundlet and droplet models describing the size-distribution functions. Phenomena present a...The existence of nanographene in cluster form is discussed in organic solvents. Theories are developed based on the columnlet, bundlet and droplet models describing the size-distribution functions. Phenomena present a unified explanation in the columnlet model in which free energy of Cgraphene involved in cluster is combined from a volume part proportional to the number of molecules n in cluster and a constant. The columnlet model enables describing distribution function of Cgraphene clusters by size. From purely geometrical considerations the columnlet （Cgraphene）, bundlet （single-wall carbon nanotube）, CNT （carbon nanotube）, SWNT （single-wall C-nanotube）, and carbon nanobud, CNB （carbon nanobud）） and droplet （fullerene） models predict dissimilar behaviours. The interaction-energy parameters of Cgraphene are taken from C60. An CNB behaviour or further is expected. The decay of solubility with rising temperature is smaller for Cgraphene than for SWNT and CNB and, furthermore, than for C60, in agreement with lesser numbers of units in Cgraphene clusters. The discrepancy between the experimental data of the heat of solution of fullerenes, CNTs, CNBs and graphenes is ascribed to the sharp concentration dependence of the heat of solution. The diffusion coefficient drops with temperature result greater for Cgraphene than CNB and SWNT than C60 corresponding to lesser number of units in clusters. The aggregates near （C60）13, SWNT/CNB7 and （Cgraphene）3 could be representative of the droplet, bundlet and columnlet models.展开更多
We investigate the ground-state rotational bands of nuclei with Z 〉 100 using cluster model proposed by Buck et al. [Phys. Rev. Left. 94 （2005） 202501]. The core-duster decomposition of each nucleus is determined b...We investigate the ground-state rotational bands of nuclei with Z 〉 100 using cluster model proposed by Buck et al. [Phys. Rev. Left. 94 （2005） 202501]. The core-duster decomposition of each nucleus is determined by the corresponding electric quadrupole transition strength B（E2 ： 2^＋ → 0^＋）. The theoretical spectra of fermium and nobelium isotopes are compared with available experimental data. Good agreement between model and data is obtained.展开更多
We present an analysis of π-^20Ne elastic scattering at intermediate energy basing on the α＋^16O model of the ^20Ne nucleus and in the framework of Glauber multiple scattering theory. Satisfactory agreement with th...We present an analysis of π-^20Ne elastic scattering at intermediate energy basing on the α＋^16O model of the ^20Ne nucleus and in the framework of Glauber multiple scattering theory. Satisfactory agreement with the general features of the experimental data of pion elastic scattering on the neighboring 4N-type nuclei is obtained without any free parameters. Compared with the experimental angular distributions of pion elastic scattering on ^12 C, ^16O, ^24Mg, and ^28Si nuclei, the diffractive patterns and the positions of the dips and peaks in the angular distributions of ^π-^20Ne elastic scattering are reasonably predicted by the calculations.展开更多
Assemblage at public places for religious or sports events has become an integral part of our lives.These gatherings pose a challenge at places where fast crowd verification with social distancing(SD)is required,espec...Assemblage at public places for religious or sports events has become an integral part of our lives.These gatherings pose a challenge at places where fast crowd verification with social distancing(SD)is required,especially during a pandemic.Presently,verification of crowds is carried out in the form of a queue that increases waiting time resulting in congestion,stampede,and the spread of diseases.This article proposes a cluster verification model(CVM)using a wireless sensor network(WSN),single cluster approach(SCA),and split cluster approach(SpCA)to solve the aforementioned problem for pandemic cases.We show that SD,cluster approaches,and verification by WSN can overcome the management issues by optimizing the cluster size and verification time.Hence,our proposed method minimizes the chances of spreading diseases and stampedes in large events such as a pilgrimage.We consider the assembly points in the annual pilgrimage to Makkah Al-Mukarmah and Umrah for verification using Contiki/Cooja tool.We compute results such as verified cluster members(CMs)to define cluster size,success rate to determine the best success rate,and verification time to determine the optimal verification time for various scenarios.We validate ourmodel by comparing the results of each approach with the existing model.Our results showthat the SpCAwith SD is the best approach with a 96% success rate and optimization of verification time as compared to SCA with SD and the existing model.展开更多
Applying calculation method in alloy design should be an important tendency due to its characters of inexpensive cost, high efficiency and prediction. DOS calculations of AuSn, AsSn and SbSn Sn- based alloys have ...Applying calculation method in alloy design should be an important tendency due to its characters of inexpensive cost, high efficiency and prediction. DOS calculations of AuSn, AsSn and SbSn Sn- based alloys have been investigated by employing DV - Xa method, in which different cluster models were adopted to calculate electron structure.It is proved that some regulations must be taken into ac- count in order to carry out alloy design calculation successfully,which are described in this paper in detail.展开更多
Based on the Cluster Renewal Model of the particle motion in a CFB riser, a revised heat transfer model is developed, which introduces the latest research results of the hydrodynamics of the suspension flow in CFB. Th...Based on the Cluster Renewal Model of the particle motion in a CFB riser, a revised heat transfer model is developed, which introduces the latest research results of the hydrodynamics of the suspension flow in CFB. This model divides the heat transfer into two parts, which are due to the transient heat conduction by the covered clusters and the convection between the uncovered wall and the dispersed phase. Radiation at high temperature is regarded as being additive. The fraction of the covered wall by clusters is revised by a new formula, which is a function of the operating condition and the particle properties. The radiation between the dispersed phase and the uncovered wall includes not only the direct radiation to the uncovered wall, but also the radiation to the clusters and then reflected to the uncovered wall. Calculation was carried out for the CFB heat transfer model. The results were compared with the published typical experimental data of other researchers and showed a good agreement between them.展开更多
基金supported by the National Key R&D Program of China(No.2023YFA1606701)the National Natural Science Foundation of China(Nos.12175042,11890710,11890714,12047514,12147101,and 12347106)+1 种基金Guangdong Major Project of Basic and Applied Basic Research(No.2020B0301030008)China National Key R&D Program(No.2022YFA1602402).
文摘We employed random distributions and gradient descent methods for the Generator Coordinate Method(GCM)to identify effective basis wave functions,taking halo nuclei ^(6)He and ^(6)Li as examples.By comparing the ground state(0^(+))energy of ^(6)He and the excited state(0^(+))energy of 6 Li calculated with various random distributions and manually selected generation coordinates,we found that the heavy tail characteristic of the logistic distribution better describes the features of the halo nuclei.Subsequently,the Adam algorithm from machine learning was applied to optimize the basis wave functions,indicating that a limited number of basis wave functions can approximate the converged values.These results offer some empirical insights for selecting basis wave functions and contribute to the broader application of machine learning methods in predicting effective basis wave functions.
基金supported by the National Natural Science Foundation of Jiangsu Province of China for Distinguished Young Scholars (Grant BK20150005)the Fundamental Research Funds for the Central Universities (China University of Mining and Technology) (Grant 2014XT03)
文摘In this paper, a cluster model in particle flow code was used to simulate granite specimens after heat treatment under uniaxial compression. The results demonstrated that micro-cracks are randomly distributed in the specimen when the temperature is below 300?C, and have partial coalescence when the temperature is up to 450?C, then form macro-cracks when the temperature is above 600?C. There is more inter-granular cracking than intra-granular cracking, and their ratio increases with increasing temperature.The micro-cracks are almost constant when the temperature decreases from 900?C to room temperature, except for quartz α–β phase transition temperature(573?C). The fracture evolution process is obviously affected by these cracks, especially at 600–900?C. Elevated temperature leads to easily developed displacement between the grains, and the capacity to store strain energy becomes weaker, corresponding to the plasticity of granite after heat treatment.
文摘The chemisorption properties of N^18O adsorption on TiO2(110) surface were investigated by experimental and theoretical methods. The results of temperature programmed desorption (TPD) indicated that the temperatures of the three desorption peaks of the main N2 molecules were at (low) temperature of 230 K, 450 K, and (high) temperature of 980 K. This meant that N^18O decomposed and recombined during the process of N2 desorption after N^18O was exposed. Analysis of thestable combination and orbital theory calculation of the surface reaction of NO adsorption on the TiO2(110) cluster modelshowed that there was clear preference for the Ti-NO orientation.
基金the National Natural Science Foundation of China(No.51504257)the State Key Research Development Program of China(No.2016YFC0600704)+1 种基金the Fund of Yueqi Outstanding Scholars(No.2018B051616)the Open Fund of the State Key Laboratory of Coal Mine Disaster Dynamics and Control(No.2011DA105287-FW201604).
文摘As a widely used measurement technique in rock mechanics,spatial correlation modeling of acoustic emission(AE)scattering signals is attracting increasing focus for describing mechanical behavior quantitatively.Unlike the statistical description of the spatial distribution of randomly generated AE signals,spatial correlation modeling is based mainly on short-range correlation considering the interrelationship of adjacent signals.As a new idea from percolation models,the covering strategy is used to build the most representative cube cluster,which corresponds to the critical scale at peak stress.Its modeling process of critical cube cluster depends strongly on the full connection of the main fracture network,and the corresponding cube for coverage is termed the critical cube.The criticality pertains to not only the transition of local-to-whole connection of the fracture network but also the increasing-to-decreasing transition of the deviatoric stress with an obvious stress drop in the brittle failure of granite.Determining a reasonable critical cube guarantees the best observation scale for investigating the failure process.Besides,the topological connection induces the geometric criticality of three descriptors,namely anisotropy,pore fraction,and specific surface area,which are evaluated separately and effectively.The results show that cluster modeling based on the critical cube is effective and has criticality in both topology and geometry,as well as the triaxial behavior.Furthermore,the critical cube length presents a high confidence probability of being correlated to the mineral particle size.Besides,its pore fraction of cube cluster is influenced strongly by the critical cube length and confining pressure.
基金supported by the National Natural Science Foundation of China(Nos.51677171,51637009,51577166 and 51827810)the National Key R&D Program of China(No.2018YFB0606000)+2 种基金the China Scholarship Council(No.201708330502)the Fund of Shuohuang Railway Development Limited Liability Company(No.SHTL-2020-13)the Fund of State Key Laboratory of Industrial Control Technology(No.ICT2022B29),China。
文摘Rod insulators are vital parts of the catenary of high speed railways(HSRs).There are many different catenary insulators,and the background of the insulator image is complicated.It is difficult to recognise insulators and detect defects automatically.In this paper,we propose a catenary intelligent defect detection algorithm based on Mask region-convolutional neural network(R-CNN)and an image processing model.Vertical projection technology is used to achieve single shed positioning and precise cutting of the insulator.Gradient,texture,and gray feature fusion(GTGFF)and a K-means clustering analysis model(KCAM)are proposed to detect broken insulators,dirt,foreign bodies,and flashover.Using this model,insulator recognition and defect detection can achieve a high recall rate and accuracy,and generalized defect detection.The algorithm is tested and verified on a dataset of realistic insulator images,and the accuracy and reliability of the algorithm satisfy current requirements for HSR catenary automatic inspection and intelligent maintenance.
基金Supported by the National Science Foundation of China under Grant Nos 90503011, 10775072, 10375030 and 10505006.
文摘The symmetric spin-orbit interactions of one-gluon-exchange and confinement are included in the nucleon-nucleon phase shift calculation in the framework of quark delocalization eolour screening model. The spin-orbit interaction has little influence on D wave phase shift. For the triplet P waves, aPT is in good agreement with the experimental data and 3pLs is attractive but not strong enough, whereas 3 Pc is too strongly repulsive. Our results indicate that the symmetric spin-orbit interaction of one-gluon-exchange and confinement potential cannot give a good description of the triplet P wave phase shifts. More sophisticated considerations, the delocalization depending on the relative orientation between two cluster, might be needed to improve the description of P-wave NN interaction.
文摘The modification of HZSM-5 zeolite with phosphorus and steam has been studied. Results show that 1% phosphorus and steam modified HZSM-5 has the highest catalytic activity for n-heptane. Physicochemical and catalytic properties of 1% phosphorus and steam modified HZSM-5 zeolites have been investigated. The X-ray diffraction （XRD） results exhibit that there is considerable variation in the relative intensity of the individual diffraction peaks. The acidity of the samples decreases with an increase in the steaming temperature, which is determined by the IR of adsorbed pyridine and temperature programmed desorption （TPD） of ammonia. The oxidation state of phosphorus shown by XPS is ＋5, and a model for surface structure modification is proposed. The nitrogen adsorption isotherm for all samples is a combination of type I and type IV, all hysteresis loops resemble the H4-type. The density functional and cluster model methods have been invoked to select the phosphorus grafting model, and it was found that the phosphorus grafting model were more probable in the form of the terminal oxygen coordinating with aluminum.
基金supported by the Special Funds for Major State Basic Research Project of China(973)(Nos.2007CB925004 and 2008CB717802)the Knowledge Innovation Program of the Chinese Academy of Sciences(No.KJCX2-YW-N35)+2 种基金National Natural Science Foundation of China(No.11005124)the China Postdoctoral Science Foundation Funded Project(No.20100470863)Director Grants of CASHIPS.Part of the calculations were performed in the Center for Computational Science of CASHIPS
文摘The accumulation of He on a W surface during keV-He ion irradiation has been simulated using cluster dynamics modeling. This is based mainly on rate theory and improved by involving different types of objects, adopting up-to-date parameters and complex reaction processes, as well as considering the diffusion process along with depth. These new features make the simulated results compare very well with the experimental ones. The accumulation and diffusion processes are analyzed, and the depth and size dependence of the He concentrations contributed by different types of He clusters is also discussed. The exploration of the trapping and diffusion effects of the He atoms is helpful in understanding the evolution of the damages in the near-surface of plasma-facing materials under He ion irradiation.
基金support from the National Natural Science Foundation of China (11402276)
文摘The cavitation cloud of different internal structures results in different collapse pressures owing to the interaction among bubbles. The internal structure of cloud cavitation is required to accurately predict collapse pressure. A cavitation model was developed through dimensional analysis and direct numerical simulation of collapse of bubble cluster. Bubble number density was included in proposed model to characterize the internal structure of bubble cloud. Implemented on flows over a projectile, the proposed model predicts a higher collapse pressure compared with Singhal model. Results indicate that the collapse pressure of detached cavitation cloud is affected by bubble number density.
文摘By use of self-consistent field Xα scattered-wave (SCF-Xα-SW) method, the electronic structure was calculated for four models of Ti4Al14X (X=Al, Fe, Ni and Cu) clusters. The Ti4Al14X cluster was developed based on L12 Al3Ti-base intermetallic compound. The results are presented using the density of states (DOS) and one-electron properties, such as relative binding tendency between the atom and the model cluster, and hybrid bonding tendency between the alloying element and the host atoms. By comparing the four models of Ti4Al14X cluster, the effect of the Fe, Ni or Cu atom on the physical properties of Al3Ti-based L12 intermetallic compounds is analyzed. The results indicate that the addition of the Fe, Ni or Cu atom intensifies the relative binding tendency between Ti atom and Ti4Al14X cluster. It was found that the Fermi level (EF) lies in a maximum in the DOS for Ti4Al14Al cluster; on the contrary, the EF comes near a minimum tn the DOS for Ti4Al14X (X=Fe, Ni and Cu) cluster. Thus the L12 crystal structure for binary Al3Ti alloy is unstable, and the addition of the Fe, Ni or Cu atom to Al3Ti is benefical to stabilize L12 crystal structure. The calculation also shows that the Fe, Ni or Cu atom strengthens the hybrid bonding tendency between the central atom and the host atoms for Ti4Al14X cluster and thereby may lead to the constriction of the lattice of Al3Ti-base intermetallic compounds.
文摘The density functional theory and the cluster model methods have been employed to investigate the interactions between thiophene and the HZSM-5 zeolites. The molecular complexes formed by the adsorption of thiophene on silanol H3SiOH with two coordination forms, and the model Brrnsted acid sites of zeolite cluster H3Si（OH）AI（OH）2SiH3 upon the interaction with thiophene have been comparatively studied. Full optimization and frequency analysis of all cluster models have been carried out using the B3LYP hybrid method at 6-31G basis level for hydrogen atoms and 6-31＋G（d） basis set level for silicon, aluminum, oxygen, carbon, and sulfur atoms. The calculated results showed that the nature of interactions leading to the formation of the zeolite cluster-thiophene and silanol-thiophene complexes was associated with the van der Waals force confirmed by a slight change of geometric structures and properties. Thiophene is adsorbed on bridging hydroxyl group prior to silanol OH group judging from the magnitude of adsorption heat. The cluster model calculation reproducing the experimental prediction to form the experimental adsorption spectra of thiophene in HZSM-5 zeolite has illustrated the validity of the proposed adsorption models.
文摘The α-target semimicroscopic single folding potentials have been derived by folding a composite (repul-sive and attractive) effective α-α interaction with the α-cluster distribution density in the target nuclei. The obtained potentials are considered as the real part of the nuclear optical model potentials, while the imaginary parts are phe-nomenologicaly expressed using the Woods-Saxon form. Nine sets of measured experimental data of the 4He+12C and 4 He+16O elastic rainbow scattering over the energy range 80-240 MeV are analyzed using the obtained potentials. The data are successfully reproduced using the extracted potentials. The resulted reaction cross sections are also investigated and compared with the available corresponding data.
基金supported by China University of Petroleum (East China) (grant 09CX04045A)
文摘The geometry and electronic topology properties of Mg/Al hydrotalcite cluster models were comparatively investigated by means of density functional theory at GGA/DND levels.The results suggested that cluster model containing seven octahedral cations was the smallest size to be employed to simulate other properties.The fact that the n＋ charge of cluster models containing n aluminum atoms can reflect electronic properties of anionic clay layer sheet.The bond lengths of clusters can be modified by terminating with or without OH-/H2O groups in terms of principle of bond order conservation.
文摘The existence of nanographene in cluster form is discussed in organic solvents. Theories are developed based on the columnlet, bundlet and droplet models describing the size-distribution functions. Phenomena present a unified explanation in the columnlet model in which free energy of Cgraphene involved in cluster is combined from a volume part proportional to the number of molecules n in cluster and a constant. The columnlet model enables describing distribution function of Cgraphene clusters by size. From purely geometrical considerations the columnlet （Cgraphene）, bundlet （single-wall carbon nanotube）, CNT （carbon nanotube）, SWNT （single-wall C-nanotube）, and carbon nanobud, CNB （carbon nanobud）） and droplet （fullerene） models predict dissimilar behaviours. The interaction-energy parameters of Cgraphene are taken from C60. An CNB behaviour or further is expected. The decay of solubility with rising temperature is smaller for Cgraphene than for SWNT and CNB and, furthermore, than for C60, in agreement with lesser numbers of units in Cgraphene clusters. The discrepancy between the experimental data of the heat of solution of fullerenes, CNTs, CNBs and graphenes is ascribed to the sharp concentration dependence of the heat of solution. The diffusion coefficient drops with temperature result greater for Cgraphene than CNB and SWNT than C60 corresponding to lesser number of units in clusters. The aggregates near （C60）13, SWNT/CNB7 and （Cgraphene）3 could be representative of the droplet, bundlet and columnlet models.
基金The project supported by National Natural Science Foundation of China under Grant No. 10535010, the 973 State Key Basic Research Program of China under Grant No. G2000077400, the CAS Knowledge Innovation Project under Grant No. KJCX2-SW-N02, and the Research Fund for the Doctoral Program of Higher Education under Grant No. 20010284036.
文摘We investigate the ground-state rotational bands of nuclei with Z 〉 100 using cluster model proposed by Buck et al. [Phys. Rev. Left. 94 （2005） 202501]. The core-duster decomposition of each nucleus is determined by the corresponding electric quadrupole transition strength B（E2 ： 2^＋ → 0^＋）. The theoretical spectra of fermium and nobelium isotopes are compared with available experimental data. Good agreement between model and data is obtained.
基金Supported by National Natural Science Foundation of China under Grant No.11265004
文摘We present an analysis of π-^20Ne elastic scattering at intermediate energy basing on the α＋^16O model of the ^20Ne nucleus and in the framework of Glauber multiple scattering theory. Satisfactory agreement with the general features of the experimental data of pion elastic scattering on the neighboring 4N-type nuclei is obtained without any free parameters. Compared with the experimental angular distributions of pion elastic scattering on ^12 C, ^16O, ^24Mg, and ^28Si nuclei, the diffractive patterns and the positions of the dips and peaks in the angular distributions of ^π-^20Ne elastic scattering are reasonably predicted by the calculations.
基金funded by the Deanship of Scientific Research at Princess Nourah Bint Abdulrahman University,through the Research Funding Program(Grant No#.FRP-1442-20).
文摘Assemblage at public places for religious or sports events has become an integral part of our lives.These gatherings pose a challenge at places where fast crowd verification with social distancing(SD)is required,especially during a pandemic.Presently,verification of crowds is carried out in the form of a queue that increases waiting time resulting in congestion,stampede,and the spread of diseases.This article proposes a cluster verification model(CVM)using a wireless sensor network(WSN),single cluster approach(SCA),and split cluster approach(SpCA)to solve the aforementioned problem for pandemic cases.We show that SD,cluster approaches,and verification by WSN can overcome the management issues by optimizing the cluster size and verification time.Hence,our proposed method minimizes the chances of spreading diseases and stampedes in large events such as a pilgrimage.We consider the assembly points in the annual pilgrimage to Makkah Al-Mukarmah and Umrah for verification using Contiki/Cooja tool.We compute results such as verified cluster members(CMs)to define cluster size,success rate to determine the best success rate,and verification time to determine the optimal verification time for various scenarios.We validate ourmodel by comparing the results of each approach with the existing model.Our results showthat the SpCAwith SD is the best approach with a 96% success rate and optimization of verification time as compared to SCA with SD and the existing model.
文摘Applying calculation method in alloy design should be an important tendency due to its characters of inexpensive cost, high efficiency and prediction. DOS calculations of AuSn, AsSn and SbSn Sn- based alloys have been investigated by employing DV - Xa method, in which different cluster models were adopted to calculate electron structure.It is proved that some regulations must be taken into ac- count in order to carry out alloy design calculation successfully,which are described in this paper in detail.
基金the Project of Outstanding Young University Teachers of Shanghai,No.03YQHB076. and R & D Fund of DonghuaUniversity
文摘Based on the Cluster Renewal Model of the particle motion in a CFB riser, a revised heat transfer model is developed, which introduces the latest research results of the hydrodynamics of the suspension flow in CFB. This model divides the heat transfer into two parts, which are due to the transient heat conduction by the covered clusters and the convection between the uncovered wall and the dispersed phase. Radiation at high temperature is regarded as being additive. The fraction of the covered wall by clusters is revised by a new formula, which is a function of the operating condition and the particle properties. The radiation between the dispersed phase and the uncovered wall includes not only the direct radiation to the uncovered wall, but also the radiation to the clusters and then reflected to the uncovered wall. Calculation was carried out for the CFB heat transfer model. The results were compared with the published typical experimental data of other researchers and showed a good agreement between them.
