By using the Born-von Kfirmfin theory of lattice dynamics and the modified analytic embedded atom method, we reproduce the experimental results of the phonon dispersion in fcc metal Cu at zero pressure along three hig...By using the Born-von Kfirmfin theory of lattice dynamics and the modified analytic embedded atom method, we reproduce the experimental results of the phonon dispersion in fcc metal Cu at zero pressure along three high symmetry directions and four oft-symmetry directions, and then simulate the phonon dispersion curves of Cu at high pressures of 50, 100, and 150 GPa. The results show that the shapes of dispersion curves at high pressures are very similar to that at zero pressure. All the vibration frequencies of Cu in all vibration branches at high pressures are larger than the results at zero pressure, and increase correspondingly as pressure reaches 50, 100, and 150 GPa sequentially. Moreover, on the basis of phonon dispersion, we calculate the values of specific heat of Cu at different pressures. The prediction of thermodynamic quantities lays a significant foundation for guiding and judging experiments of thermodynamic properties of solids under high pressures.展开更多
The embedded boundary method for solving elliptic and parabolic problems in geometrically complex domains using Cartesian meshes by Johansen and Colella （1998, J. Comput. Phys. 147, 60） has been extended for ellipti...The embedded boundary method for solving elliptic and parabolic problems in geometrically complex domains using Cartesian meshes by Johansen and Colella （1998, J. Comput. Phys. 147, 60） has been extended for elliptic and parabolic problems with interior boundaries or interfaces of discontinuities of material properties or solutions. Second order accuracy is achieved in space and time for both stationary and moving interface problems. The method is conservative for elliptic and parabolic problems with fixed interfaces. Based on this method, a front tracking algorithm for the Stefan problem has been developed. The accuracy of the method is measured through comparison with exact solution to a two-dimensional Stefan problem. The algorithm has been used for the study of melting and solidification problems.展开更多
Using current Embedded Discrete Fracture Models(EDFM) to predict the productivity of fractured wells has some drawbacks, such as not supporting corner grid, low precision in the near wellbore zone, and disregarding th...Using current Embedded Discrete Fracture Models(EDFM) to predict the productivity of fractured wells has some drawbacks, such as not supporting corner grid, low precision in the near wellbore zone, and disregarding the heterogeneity of conductivity brought by non-uniform sand concentration. An EDFM is developed based on the corner grid, which enables high efficient calculation of the transmissibility between the embedded fractures and matrix grids, and calculation of the permeability of each polygon in the embedded fractures by the lattice data of the artificial fracture aperture. On this basis, a coupling method of local grid refinement(LGR) and embedded discrete fracture model is designed, which is verified by comparing the calculation results with the Discrete Fracture Network(DFN) method and fitting the actual production data of the first hydraulically fractured well in Iraq. By using this method and orthogonal experimental design, the optimization of the parameters of the first multi-stage fractured horizontal well in the same block is completed. The results show the proposed method has theoretical and practical significance for improving the adaptability of EDFM and the accuracy of productivity prediction of fractured wells, and enables the coupling of fracture modeling and numerical productivity simulation at reservoir scale.展开更多
Kalman filter is commonly used in data filtering and parameters estimation of nonlinear system,such as projectile's trajectory estimation and control.While there is a drawback that the prior error covariance matri...Kalman filter is commonly used in data filtering and parameters estimation of nonlinear system,such as projectile's trajectory estimation and control.While there is a drawback that the prior error covariance matrix and filter parameters are difficult to be determined,which may result in filtering divergence.As to the problem that the accuracy of state estimation for nonlinear ballistic model strongly depends on its mathematical model,we improve the weighted least squares method(WLSM)with minimum model error principle.Invariant embedding method is adopted to solve the cost function including the model error.With the knowledge of measurement data and measurement error covariance matrix,we use gradient descent algorithm to determine the weighting matrix of model error.The uncertainty and linearization error of model are recursively estimated by the proposed method,thus achieving an online filtering estimation of the observations.Simulation results indicate that the proposed recursive estimation algorithm is insensitive to initial conditions and of good robustness.展开更多
Molecular dynamics(MD) simulations are performed to investigate the effects of stress on generalized stacking fault(GSF) energy of three fcc metals(Cu, Al, and Ni). The simulation model is deformed by uniaxial tension...Molecular dynamics(MD) simulations are performed to investigate the effects of stress on generalized stacking fault(GSF) energy of three fcc metals(Cu, Al, and Ni). The simulation model is deformed by uniaxial tension or compression in each of [111], [11-2], and [1-10] directions, respectively, before shifting the lattice to calculate the GSF curve. Simulation results show that the values of unstable stacking fault energy(γusf), stable stacking fault energy(γsf), and unstable twin fault energy(γutf) of the three elements can change with the preloaded tensile or compressive stress in different directions.The ratio of γsf/γusf, which is related to the energy barrier for full dislocation nucleation, and the ratio of γutf/γusf, which is related to the energy barrier for twinning formation are plotted each as a function of the preloading stress. The results of this study reveal that the stress state can change the energy barrier of defect nucleation in the crystal lattice, and thereby can play an important role in the deformation mechanism of nanocrystalline material.展开更多
This paper studies the coalescence of heteroclusters Au767 and Ag767 by using molecular dynamics with the embedded atom method, where layer atomic energy is employed to describe the potential energy variation of per a...This paper studies the coalescence of heteroclusters Au767 and Ag767 by using molecular dynamics with the embedded atom method, where layer atomic energy is employed to describe the potential energy variation of per atom in different layers along radial direction. The results show that the coalescence is driven by releasing the atomic energy of the coalesced zone. The deformation, which is induced by substitutional and vacancy diffusion during the coalescence, makes the coalesced cluster disorder. If the summation of the thermal energy and the released atomic energy is large enough to keep the disorder state, the clusters form a metastable liquid droplet; otherwise, the clusters coalesce into a solid cluster when the coalesced cluster reaches the equilibrium state, and the coalesced cluster experiences liquid to solid ordering changes during the coalescence of a solid Au767 with a liquid Ag767 and a liquid Au767 with a liquid Ag767. The centre of figure of the cluster system is shifted during the coalescence process, and higher coalescence temperature causes larger shift degree.展开更多
Naturally fractured reservoirs make important contributions to global oil and gas reserves and production.The modeling and simulation of naturally fractured reservoirs are different from conventional reservoirs as the...Naturally fractured reservoirs make important contributions to global oil and gas reserves and production.The modeling and simulation of naturally fractured reservoirs are different from conventional reservoirs as the existence of natural fractures.To address the development optimization problem of naturally fractured reservoirs,we propose an optimization workflow by coupling the optimization methods with the embedded discrete fracture model(EDFM).Firstly,the effective and superior performance of the workflow is verified based on the conceptual model.The stochastic simplex approximate gradient(StoSAG)algorithm,the ensemble optimization(EnOpt)algorithm,and the particle swarm optimization(PSO)algorithm are implemented for the production optimization of naturally fractured reservoirs based on the improved versions of the Egg model and the PUNQ-S3 model.The results of the two cases demonstrate the effectiveness of this optimization workflow by finding the optimal well controls which yield the maximum net present value(NPV).Compared to the initial well control guess,the final NPV obtained from the production optimization of fractured reservoirs based on all three optimization algorithms is significantly enhanced.Compared with the optimization results of the PSO algorithm,StoSAG and EnOpt have significant advantages in terms of final NPV and computational efficiency.The results also show that fractures have a significant impact on reservoir production.The economic efficiency of fractured reservoir development can be significantly improved by the optimization workflow.展开更多
Let G=(V,E)be a graph.For a vertex labeling f:V→Z2,it induces an edge labeling f+:E→Z2,where for each edge v1 v2∈E we have f+(v1 v2)=f(v1)+f(v2).For each i∈Z2,we use vf(i)(respectively,ef(i))to denote the number o...Let G=(V,E)be a graph.For a vertex labeling f:V→Z2,it induces an edge labeling f+:E→Z2,where for each edge v1 v2∈E we have f+(v1 v2)=f(v1)+f(v2).For each i∈Z2,we use vf(i)(respectively,ef(i))to denote the number of vertices(respectively,edges)with label i.A vertex labeling f of G is said to be friendly if vertices with different labels differ in size by at most one.The full friendly index set of a graph G,denoted by F F I(G),consists of all possible values of ef(1)-ef(0),where f ranges over all friendly labelings of G.In this paper,motivated by a problem raised by[6],we study the full friendly index sets of a family of cubic graphs.展开更多
基金supported by the National Natural Science Foundation of China (Grant Nos. 61078057 and 11204227)the Scientific Research Program of Education Department of Shaanxi Province, China (Grant No. 12JK0958)
文摘By using the Born-von Kfirmfin theory of lattice dynamics and the modified analytic embedded atom method, we reproduce the experimental results of the phonon dispersion in fcc metal Cu at zero pressure along three high symmetry directions and four oft-symmetry directions, and then simulate the phonon dispersion curves of Cu at high pressures of 50, 100, and 150 GPa. The results show that the shapes of dispersion curves at high pressures are very similar to that at zero pressure. All the vibration frequencies of Cu in all vibration branches at high pressures are larger than the results at zero pressure, and increase correspondingly as pressure reaches 50, 100, and 150 GPa sequentially. Moreover, on the basis of phonon dispersion, we calculate the values of specific heat of Cu at different pressures. The prediction of thermodynamic quantities lays a significant foundation for guiding and judging experiments of thermodynamic properties of solids under high pressures.
基金supported by the U.S.Department of Energy under Contract No.DE-AC02-98CH10886 and by the State of New York
文摘The embedded boundary method for solving elliptic and parabolic problems in geometrically complex domains using Cartesian meshes by Johansen and Colella （1998, J. Comput. Phys. 147, 60） has been extended for elliptic and parabolic problems with interior boundaries or interfaces of discontinuities of material properties or solutions. Second order accuracy is achieved in space and time for both stationary and moving interface problems. The method is conservative for elliptic and parabolic problems with fixed interfaces. Based on this method, a front tracking algorithm for the Stefan problem has been developed. The accuracy of the method is measured through comparison with exact solution to a two-dimensional Stefan problem. The algorithm has been used for the study of melting and solidification problems.
基金Supported by the China National Science and Technology Major Project (2017ZX05030)
文摘Using current Embedded Discrete Fracture Models(EDFM) to predict the productivity of fractured wells has some drawbacks, such as not supporting corner grid, low precision in the near wellbore zone, and disregarding the heterogeneity of conductivity brought by non-uniform sand concentration. An EDFM is developed based on the corner grid, which enables high efficient calculation of the transmissibility between the embedded fractures and matrix grids, and calculation of the permeability of each polygon in the embedded fractures by the lattice data of the artificial fracture aperture. On this basis, a coupling method of local grid refinement(LGR) and embedded discrete fracture model is designed, which is verified by comparing the calculation results with the Discrete Fracture Network(DFN) method and fitting the actual production data of the first hydraulically fractured well in Iraq. By using this method and orthogonal experimental design, the optimization of the parameters of the first multi-stage fractured horizontal well in the same block is completed. The results show the proposed method has theoretical and practical significance for improving the adaptability of EDFM and the accuracy of productivity prediction of fractured wells, and enables the coupling of fracture modeling and numerical productivity simulation at reservoir scale.
基金This work is supported by Postgraduate Research&Practice Innovation Program of Jiangsu Province(KYCX18_0467)Jiangsu Province,China.During the revision of this paper,the author is supported by China Scholarship Council(No.201906840021)China to continue some research related to data processing.
文摘Kalman filter is commonly used in data filtering and parameters estimation of nonlinear system,such as projectile's trajectory estimation and control.While there is a drawback that the prior error covariance matrix and filter parameters are difficult to be determined,which may result in filtering divergence.As to the problem that the accuracy of state estimation for nonlinear ballistic model strongly depends on its mathematical model,we improve the weighted least squares method(WLSM)with minimum model error principle.Invariant embedding method is adopted to solve the cost function including the model error.With the knowledge of measurement data and measurement error covariance matrix,we use gradient descent algorithm to determine the weighting matrix of model error.The uncertainty and linearization error of model are recursively estimated by the proposed method,thus achieving an online filtering estimation of the observations.Simulation results indicate that the proposed recursive estimation algorithm is insensitive to initial conditions and of good robustness.
基金supported by Australia Research Council Discovery Projects(Grant No.DP130103973)financially supported by the China Scholarship Council(CSC)
文摘Molecular dynamics(MD) simulations are performed to investigate the effects of stress on generalized stacking fault(GSF) energy of three fcc metals(Cu, Al, and Ni). The simulation model is deformed by uniaxial tension or compression in each of [111], [11-2], and [1-10] directions, respectively, before shifting the lattice to calculate the GSF curve. Simulation results show that the values of unstable stacking fault energy(γusf), stable stacking fault energy(γsf), and unstable twin fault energy(γutf) of the three elements can change with the preloaded tensile or compressive stress in different directions.The ratio of γsf/γusf, which is related to the energy barrier for full dislocation nucleation, and the ratio of γutf/γusf, which is related to the energy barrier for twinning formation are plotted each as a function of the preloading stress. The results of this study reveal that the stress state can change the energy barrier of defect nucleation in the crystal lattice, and thereby can play an important role in the deformation mechanism of nanocrystalline material.
基金supported by the National Natural Science Foundation of China (Grant No 50374027)the program for New Century Excellent Talents in University of China (Grant No NCET-06-0289)the 111 project of China (Grant No B07015)
文摘This paper studies the coalescence of heteroclusters Au767 and Ag767 by using molecular dynamics with the embedded atom method, where layer atomic energy is employed to describe the potential energy variation of per atom in different layers along radial direction. The results show that the coalescence is driven by releasing the atomic energy of the coalesced zone. The deformation, which is induced by substitutional and vacancy diffusion during the coalescence, makes the coalesced cluster disorder. If the summation of the thermal energy and the released atomic energy is large enough to keep the disorder state, the clusters form a metastable liquid droplet; otherwise, the clusters coalesce into a solid cluster when the coalesced cluster reaches the equilibrium state, and the coalesced cluster experiences liquid to solid ordering changes during the coalescence of a solid Au767 with a liquid Ag767 and a liquid Au767 with a liquid Ag767. The centre of figure of the cluster system is shifted during the coalescence process, and higher coalescence temperature causes larger shift degree.
基金This study was supported by the National Natural Science Foundation of China(51904323,52174052).
文摘Naturally fractured reservoirs make important contributions to global oil and gas reserves and production.The modeling and simulation of naturally fractured reservoirs are different from conventional reservoirs as the existence of natural fractures.To address the development optimization problem of naturally fractured reservoirs,we propose an optimization workflow by coupling the optimization methods with the embedded discrete fracture model(EDFM).Firstly,the effective and superior performance of the workflow is verified based on the conceptual model.The stochastic simplex approximate gradient(StoSAG)algorithm,the ensemble optimization(EnOpt)algorithm,and the particle swarm optimization(PSO)algorithm are implemented for the production optimization of naturally fractured reservoirs based on the improved versions of the Egg model and the PUNQ-S3 model.The results of the two cases demonstrate the effectiveness of this optimization workflow by finding the optimal well controls which yield the maximum net present value(NPV).Compared to the initial well control guess,the final NPV obtained from the production optimization of fractured reservoirs based on all three optimization algorithms is significantly enhanced.Compared with the optimization results of the PSO algorithm,StoSAG and EnOpt have significant advantages in terms of final NPV and computational efficiency.The results also show that fractures have a significant impact on reservoir production.The economic efficiency of fractured reservoir development can be significantly improved by the optimization workflow.
基金Supported by the National Natural Science Foundation of China(Grant No.11801149)Doctoral Fund of Henan Polytechnic University(Grant No.B2018-55)。
文摘Let G=(V,E)be a graph.For a vertex labeling f:V→Z2,it induces an edge labeling f+:E→Z2,where for each edge v1 v2∈E we have f+(v1 v2)=f(v1)+f(v2).For each i∈Z2,we use vf(i)(respectively,ef(i))to denote the number of vertices(respectively,edges)with label i.A vertex labeling f of G is said to be friendly if vertices with different labels differ in size by at most one.The full friendly index set of a graph G,denoted by F F I(G),consists of all possible values of ef(1)-ef(0),where f ranges over all friendly labelings of G.In this paper,motivated by a problem raised by[6],we study the full friendly index sets of a family of cubic graphs.
