In this study,we investigate the ef-ficacy of a hybrid parallel algo-rithm aiming at enhancing the speed of evaluation of two-electron repulsion integrals(ERI)and Fock matrix generation on the Hygon C86/DCU(deep compu...In this study,we investigate the ef-ficacy of a hybrid parallel algo-rithm aiming at enhancing the speed of evaluation of two-electron repulsion integrals(ERI)and Fock matrix generation on the Hygon C86/DCU(deep computing unit)heterogeneous computing platform.Multiple hybrid parallel schemes are assessed using a range of model systems,including those with up to 1200 atoms and 10000 basis func-tions.The findings of our research reveal that,during Hartree-Fock(HF)calculations,a single DCU ex-hibits 33.6 speedups over 32 C86 CPU cores.Compared with the efficiency of Wuhan Electronic Structure Package on Intel X86 and NVIDIA A100 computing platform,the Hygon platform exhibits good cost-effective-ness,showing great potential in quantum chemistry calculation and other high-performance scientific computations.展开更多
The equivalent source(ES)method in the spherical coordinate system has been widely applied to processing,reduction,field modeling,and geophysical and geological interpretation of satellite magnetic anomaly data.Howeve...The equivalent source(ES)method in the spherical coordinate system has been widely applied to processing,reduction,field modeling,and geophysical and geological interpretation of satellite magnetic anomaly data.However,the inversion for the ES model suffers from nonuniqueness and instability,which remain unresolved.To mitigate these issues,we introduce both the minimum and flattest models into the model objective function as an alternative regularization approach in the spherical ES method.We first present the methods,then analyze the accuracy of forward calculation and test the proposed ES method in this study by using synthetic data.The experimental results from simulation data indicate that our proposed regularization effectively suppresses the Backus effect and mitigates inversion instability in the low-latitude region.Finally,we apply the proposed method to magnetic anomaly data from China Seismo-Electromagnetic Satellite-1(CSES-1)and Macao Science Satellite-1(MSS-1)magnetic measurements over Africa by constructing an ES model of the large-scale lithospheric magnetic field.Compared with existing global lithospheric magnetic field models,our ES model demonstrates good consistency at high altitudes and predicts more stable fields at low altitudes.Furthermore,we derive the reduction to the pole(RTP)magnetic anomaly fields and the apparent susceptibility contrast distribution based on the ES model.The latter correlates well with the regional tectonic framework in Africa and surroundings.展开更多
Recently Zheng & Hwang established a series of independence theorems concerning with planar effective elastic properties. It is manifested that the estimation of the effective elastic properties of microcracked so...Recently Zheng & Hwang established a series of independence theorems concerning with planar effective elastic properties. It is manifested that the estimation of the effective elastic properties of microcracked solids through the generalized self-consistent method (GSCM) contradicts with these independence theorems. In this paper it is shown that such contradiction is actually caused by the approximate algorithm adopted, while the exact solution of GSCM is consistent with these rigorously established independence theorems. Since only an approximate algorithm in GCSM is available in dealing with problems involving non-circular inclusions or holes, an intrinsic GSCM is proposed, which can be performed based on an approximate algorithm and the corresponding estimations are consistent with the independence theorems.展开更多
The morphological changes of ABA amphiphilic triblock copolymer micelles in dilute solution were systematically studied by tuning the solvent property using self-consistent field simulation. The solvent property was t...The morphological changes of ABA amphiphilic triblock copolymer micelles in dilute solution were systematically studied by tuning the solvent property using self-consistent field simulation. The solvent property was tuned by changing the Flory-Huggins interaction parameters between each type of blocks and solvent, respectively. The simulation results show that by changing the solvent properties, a series of micelle morphologies such as vesicle, cage-like, ring-shaped, rod-like and spherical micelle morphologies can be obtained. Variations of the free energy of the solution system and the surface area of micelles with the Flory-Huggins interaction parameters were calculated to better understand the effect of solvent property on micelle morphologies. In addition, a phase diagram showing the morphological changes of micelles with the Flory-Huggins interaction parameters is provided.展开更多
The self-consistent Hartree-Fock equation for the He atom is solved using the pseudospectral method. The Feshbach- type autoionization resonance parameters for doubly excited 2s2, 3s2, and 4s2 IS states of He have bee...The self-consistent Hartree-Fock equation for the He atom is solved using the pseudospectral method. The Feshbach- type autoionization resonance parameters for doubly excited 2s2, 3s2, and 4s2 IS states of He have been determined by adding a complex absorbing potential to the Hamiltonian. The Riss-Meyer iterative and Pad6 extrapolation methods are applied to obtain reliable values for the autoionization resonance parameters, which are compared to previous results in the literature.展开更多
Self-assembled nanostructures of lipids and nanoparticles hold great promise for applications in such fields as nanomedicine. This paper uses the self-consistent field theory to investigate the self-assembly behavior ...Self-assembled nanostructures of lipids and nanoparticles hold great promise for applications in such fields as nanomedicine. This paper uses the self-consistent field theory to investigate the self-assembly behavior of lipid molecules and nanoparticles with different shapes in an aqueous solution. It is found that the lipid molecules can form monolayered and bilayered nanostructures around the nanopartieles with different shapes （e.g., triangular, square, hexagonal and octangular）. With decreasing the size of nanoparticles or increasing the number of polygon edges, the shape of lipid layers will approach an approximately spherical shape. These findings may help to predict and design novel drug delivery nanocarriers.展开更多
The self-consistent field theory has been employed to numerically study the response of bi-disperse flexible polyelectrolyte （PE） brushes grafted on an electrode to electric fields generated by opposite surface char...The self-consistent field theory has been employed to numerically study the response of bi-disperse flexible polyelectrolyte （PE） brushes grafted on an electrode to electric fields generated by opposite surface charges on the PE-grafted electrode and a second parallel electrode. The numerical study reveals that, under a positive external electric field, the shorter and negatively charged PE chains are more responsive than the longer PE chains in terms of the relative changes in their respective brush heights. Whereas under a negative external electric field, the opposite was observed. The total electric force on the grafted PE chains was calculated and it was found that, under a positive external electric field, the magnitude of the total electric force acting on one shorter PE chain is larger than that on one longer PE chain, or vice versa. The underlying mechanism was unraveled through analyzing the total electric field across the two oppositely charged electrodes.展开更多
The adsorption of flexible polyelectrolyte （PE） with the smeared charge distribution onto an oppositely charged sphere immersed in a PE solution is studied numerically with the continuum self-consistent field theory...The adsorption of flexible polyelectrolyte （PE） with the smeared charge distribution onto an oppositely charged sphere immersed in a PE solution is studied numerically with the continuum self-consistent field theory. The power law scaling relationships between the boundary layer thickness and the surface charge density and the charge fraction of PE chains revealed in the study are in good agreement with the existing analytical result. The curvature effect on the degree of charge compensation of the total amount of charges on the adsorbed PE chains over the surface charges is examined, and a clear understanding of it based on the dependences of the degree of charge compensation on the surface charge density and the charge fraction of PE chains is established.展开更多
ABCA tetrablock copolymers offer new opportunities for design of materials with novel structures. Using real-space self- consistent field theory and simulation, we systematically examined the self-assembly behavior of...ABCA tetrablock copolymers offer new opportunities for design of materials with novel structures. Using real-space self- consistent field theory and simulation, we systematically examined the self-assembly behavior of linear ABCA tetrablock copolymers in a 2D space. The simulation was carried out under conditions of symmetrical compositions and interactions. We focus on the influence of chain length ratio of block A and interactions between block A and other blocks B and C on the self-assembly behavior of the copolymer system. The simulation results show that most of the structures self-assembled by the ABCA tetrablock copolymers are centrosymmetric, such as diblock-like lameUa phase, two kinds of lameUae with beads at interface, two kinds of hierarchical lamella phase, hexagonal honeycomb-like phase, lamella phase with mixed BC and hexagonal spheres with mixed BC. Furthermore, we find that a novel noncentrosymmetric Janus spheres can be obtained when the interaction between blocks B and C is strong, whereas a noncentrosymmetric lamella phase was obtained at weak interaction between blocks B and C. Phase diagrams for the ABCA tetrablock copolymers with different interaction strength between blocks B and C are constructed by comparing free energies of candidate ordered structures. In addition, studies on the metastable behavior of the system reveal that enthalpy plays an important role in the metastable behavior of the ABCA tetrablock copolymer system. Our work can provide useful guide for structure control of such kind of tetrablock copolymers in experiments.展开更多
The two-phase flow in porous media is affected by multiple factors.In the present study,a two-dimensional numerical model of porous media was developed using the actual pore structure of the core sample.The phase fiel...The two-phase flow in porous media is affected by multiple factors.In the present study,a two-dimensional numerical model of porous media was developed using the actual pore structure of the core sample.The phase field method was utilized to simulate the impact of displacement velocity,the water-gas viscosity ratio,and the density ratio on the flow behavior of two-phase fluids in porous media.The effectiveness of displacement was evaluated by analyzing CO_(2)saturation levels.The results indicate that the saturation of CO_(2)in porous media increased as the displacement velocity increased.When the displacement velocity exceeded 0.01 m/s,there was a corresponding increase in CO_(2)saturation.Conversely,when the displacement velocity was below this threshold,the impact on CO_(2)saturation was minimal.An“inflection point,”M3,was present in the viscosity ratio.When the viscosity of CO_(2)is less than 8.937×10^(-5)Pa·s(viscosity ratio below M3),variations in the viscosity of CO_(2)had little impact on its saturation.Conversely,when the viscosity of CO_(2)exceeded 8.937×10^(-5)Pa·s(viscosity ratio greater than M3),saturation increased with an increase in the viscosity ratio.In terms of the density ratio,the saturation of CO_(2)increased monotonically with an increase in the density ratio.Similarly,increasing density ratios resulted in a monotonic increase in CO_(2)saturation,though this trend was less pronounced in numerical simulations.Analysis results of displacement within dead-end pores using pressure and velocity diagrams reveal eddy currents as contributing factors.Finally,the impact of pore throat structure on the formation of dominant channels was examined.展开更多
Path planning for recovery is studied on the engineering background of double unmanned surface vehicles(USVs)towing oil booms for oil spill recovery.Given the influence of obstacles on the sea,the improved artificial ...Path planning for recovery is studied on the engineering background of double unmanned surface vehicles(USVs)towing oil booms for oil spill recovery.Given the influence of obstacles on the sea,the improved artificial potential field(APF)method is used for path planning.For addressing the two problems of unreachable target and local minimum in the APF,three improved algorithms are proposed by combining the motion performance constraints of the double USV system.These algorithms are then combined as the final APF-123 algorithm for oil spill recovery.Multiple sets of simulation tests are designed according to the flaws of the APF and the process of oil spill recovery.Results show that the proposed algorithms can ensure the system’s safety in tracking oil spills in a complex environment,and the speed is increased by more than 40%compared with the APF method.展开更多
Self-consistent field theory（SCFT）, as a state-of-the-art technique for studying the self-assembly of block copolymers, is attracting continuous efforts to improve its accuracy and efficiency. Here we present a four...Self-consistent field theory（SCFT）, as a state-of-the-art technique for studying the self-assembly of block copolymers, is attracting continuous efforts to improve its accuracy and efficiency. Here we present a fourth-order exponential time differencing Runge-Kutta algorithm（ETDRK4） to solve the modified diffusion equation（MDE） which is the most time-consuming part of a SCFT calculation. By making a careful comparison with currently most efficient and popular algorithms, we demonstrate that the ETDRK4 algorithm significantly reduces the number of chain contour steps in solving the MDE, resulting in a boost of the overall computation efficiency, while it shares the same spatial accuracy with other algorithms. In addition, to demonstrate the power of our ETDRK4 algorithm, we apply it to compute the phase boundaries of the bicontinuous gyroid phase in the strong segregation regime and to verify the existence of the triple point of the O70 phase, the lamellar phase and the cylindrical phase.展开更多
Bilayer membranes self-assembled from amphiphilic molecules such as lipids, surfactants, and block copolymers are ubiquitous in biological and physiochemical systems. The shape and structure of bilayer membranes depen...Bilayer membranes self-assembled from amphiphilic molecules such as lipids, surfactants, and block copolymers are ubiquitous in biological and physiochemical systems. The shape and structure of bilayer membranes depend crucially on their mechanical properties such as surface tension, bending moduli, and line tension. Understanding how the molecular properties of the amphiphiles determine the structure and mechanics of the self-assembled bilayers requires a molecularly detailed theoretical framework. The self-consistent field theory provides such a theoretical framework, which is capable of accurately predicting the mechanical parameters of self-assembled bilayer membranes. In this mini review we summarize the formulation of the self-consistent field theory, as exemplified by a model system composed of flexible amphiphilic chains dissolved in hydrophilic polymeric solvents, and its application to the study of self-assembled bilayer membranes.展开更多
The self-consistent field theory(SCFT)was employed to numerically study the interaction and interpenetration between two opposing weak polyelectrolyte(PE)brushes formed by grafting weak PE chains onto the surfaces of ...The self-consistent field theory(SCFT)was employed to numerically study the interaction and interpenetration between two opposing weak polyelectrolyte(PE)brushes formed by grafting weak PE chains onto the surfaces of two long and parallel columns with rectangularshaped cross-section immersed in a salty aqueous solution.The dependences of the brush heights and the average degree of ionization on various system parameters were also investigated.When the brush separation is relatively large compared with the unperturbed brush height,the degree of interpenetration between the two opposing PE brushes was found to increase with increasing grafting density and bulk degree of ionization.The degree of interpenetration also increases with the bulk salt concentration in the osmotic brush regime.Numerical results further revealed that,at a brush separation comparable to the unperturbed brush height,the degree of interpenetration does not increase further with increasing bulk degree of ionization,bulk salt concentration in the osmotic regime and grafting density.The saturation of the degree of interpenetration with these system parameters indicates that the grafted PE chains in the gap between the two columns retract and tilt in order to reduce the unfavorable electrostatic and steric repulsions between the two opposing PE brushes.Based on salt ion concentrations at the midpoint between the two opposing brushes,a quantitative criterion in terms of the unperturbed brush height and Debye screening length was established to determine the threshold value of the brush separation beyond which they are truly independent from each other.展开更多
The formation water sample in oil and gas fields may be polluted in processes of testing, trial production, collection, storage, transportation and analysis, making the properties of formation water not be reflected t...The formation water sample in oil and gas fields may be polluted in processes of testing, trial production, collection, storage, transportation and analysis, making the properties of formation water not be reflected truly. This paper discusses identification methods and the data credibility evaluation method for formation water in oil and gas fields of petroliferous basins within China. The results of the study show that: (1) the identification methods of formation water include the basic methods of single factors such as physical characteristics, water composition characteristics, water type characteristics, and characteristic coefficients, as well as the comprehensive evaluation method of data credibility proposed on this basis, which mainly relies on the correlation analysis sodium chloride coefficient and desulfurization coefficient and combines geological background evaluation;(2) The basic identifying methods for formation water enable the preliminary identification of hydrochemical data and the preliminary screening of data on site, the proposed comprehensive method realizes the evaluation by classifying the CaCl2-type water into types A-I to A-VI and the NaHCO3-type water into types B-I to B-IV, so that researchers can make in-depth evaluation on the credibility of hydrochemical data and analysis of influencing factors;(3) When the basic methods are used to identify the formation water, the formation water containing anions such as CO_(3)^(2-), OH- and NO_(3)^(-), or the formation water with the sodium chloride coefficient and desulphurization coefficient not matching the geological setting, are all invaded with surface water or polluted by working fluid;(4) When the comprehensive method is used, the data credibility of A-I, A-II, B-I and B-II formation water can be evaluated effectively and accurately only if the geological setting analysis in respect of the factors such as formation environment, sampling conditions, condensate water, acid fluid, leaching of ancient weathering crust, and ancient atmospheric fresh water, is combined, although such formation water is believed with high credibility.展开更多
The influence of supercooled melt forced lamina flow on microsegregation was investigated. The concentration distribution at solid-liquid boundary of binary alloy Ni-Cu was simulated using phase field model coupled wi...The influence of supercooled melt forced lamina flow on microsegregation was investigated. The concentration distribution at solid-liquid boundary of binary alloy Ni-Cu was simulated using phase field model coupled with flow field. The microsegregation, concentration maximum value, boundary thickness of concentration near upstream dendrite and normal to flow dendrite, and downstream dendrite were studied quantitatively in the case of forced lamia flow. The simulation results show that solute field and flow field interact complexly. Compared with melt without flow, in front of upstream dendrite tip, the concentration boundary thickness is the lowest and the concentration maximum value is the smallest for melt with flow. However, in front of downstream dendrite tip, the results are just the opposite. The zone of poor Cu in upstream dendrite where is the most severely microsegregation and shrinkage cavity is wider and the concentration is lower for melt with flow than that without flow.展开更多
By utilizing phase field method combined with analysis on free energy and interatomic potentials, pre-precipitation phase formation and transformation process of Ni0.75Al0.05Fe0.2 alloy in early precipitation stage du...By utilizing phase field method combined with analysis on free energy and interatomic potentials, pre-precipitation phase formation and transformation process of Ni0.75Al0.05Fe0.2 alloy in early precipitation stage during the ageing process under 1 000 K were studied. And free energy, microstructures, compositions and volume fractions of pre-precipitation phase and equilibrium phase were analyzed. The simulation results indicate that nonstoichiometric Llo pre-precipitation phase formed first, and then would gradually transform into L12 equilibrium phase. It is discovered that the phase transformation process was closely related to free energy and interatomic potentials. Additionally, it is revealed that free energy of Llo pre-precipitation phase was higher and interatomic potential was smaller than that of L12 equilibrium phase. Therefore, it is concluded that Llo phase was unstable, and phase transformation would occur to L12 which was more stable.展开更多
We conducted a study on the numerical calculation and response analysis of a transient electromagnetic field generated by a ground source in geological media. One solution method, the traditional discrete image method...We conducted a study on the numerical calculation and response analysis of a transient electromagnetic field generated by a ground source in geological media. One solution method, the traditional discrete image method, involves complex operation, and its digital filtering algorithm requires a large number of calculations. To solve these problems, we proposed an improved discrete image method, where the following are realized： the real number of the electromagnetic field solution based on the Gaver-Stehfest algorithm for approximate inversion, the exponential approximation of the objective kernel function using the Prony method, the transient electromagnetic field according to discrete image theory, and closed-form solution of the approximate coefficients. To verify the method, we tentatively calculated the transient electromagnetic field in a homogeneous model and compared it with the results obtained from the Hankel transform digital filtering method. The results show that the method has considerable accuracy and good applicability. We then used this method to calculate the transient electromagnetic field generated by a ground magnetic dipole source in a typical geoelectric model and analyzed the horizontal component response of the induced magnetic field obtained from the ＂ground excitation-stratum measurement method. We reached the conclusion that the horizontal component response of a transient field is related to the geoelectric structure, observation time, spatial location, and others. The horizontal component response of the induced magnetic field reflects the eddy current field distribution and its vertical gradient variation. During the detection of abnormal objects, positions with a zero or comparatively large offset were selected for the drill- hole measurements or a comparatively long observation delay was adopted to reduce the influence of the ambient field on the survey results. The discrete image method and forward calculation results in this paper can be used as references for relevant research.展开更多
A numerical simulation based on a regularized phase field model is developed to describe faceted dendrite growth morphology. The effects of mesh grid, anisotropy, supersaturation and fold symmetry on dendrite growth m...A numerical simulation based on a regularized phase field model is developed to describe faceted dendrite growth morphology. The effects of mesh grid, anisotropy, supersaturation and fold symmetry on dendrite growth morphology were investigated, respectively. These results indicate that the nucleus grows into a hexagonal symmetry faceted dendrite. When the mesh grid is above 640×640, the size has no much effect on the shape. With the increase in the anisotropy value, the tip velocities of faceted dendrite increase and reach a balance value, and then decrease gradually. With the increase in the supersaturation value, crystal evolves from circle to the developed faceted dendrite morphology. Based on the Wulff theory and faceted symmetry morphology diagram, the proposed model was proved to be effective, and it can be generalized to arbitrary crystal symmetries.展开更多
The shape optimization is studied by adopting the domain integrated method which is based on the calculus of variations during the shape design sensitivity analysis. A new method of improving the efficiency of the de...The shape optimization is studied by adopting the domain integrated method which is based on the calculus of variations during the shape design sensitivity analysis. A new method of improving the efficiency of the design velocity field analysis and the quality of the finite element method (FEM) mesh is put forward. The sensitivity analysis which is based on the calculus of variations is used in the shape optimization. The design velocity field is solved by Herrmann method. An example shows that both the quality of the FEM mesh and the efficiency of the computing of the design velocity field are improved by Herrmann method. So the effect and the efficiency of the shape optimization are guaranteed. If using sensitivity analysis which is based on the calculus of variations in the shape optimization, the sensitivity analysis can be a relatively independent module. The efficiency of computing the design velocity field and the quality of mesh will be improved by using Herrmann method.展开更多
基金supported by the National Natural Science Foundation of China(No.22373112 to Ji Qi,No.22373111 and 21921004 to Minghui Yang)GH-fund A(No.202107011790)。
文摘In this study,we investigate the ef-ficacy of a hybrid parallel algo-rithm aiming at enhancing the speed of evaluation of two-electron repulsion integrals(ERI)and Fock matrix generation on the Hygon C86/DCU(deep computing unit)heterogeneous computing platform.Multiple hybrid parallel schemes are assessed using a range of model systems,including those with up to 1200 atoms and 10000 basis func-tions.The findings of our research reveal that,during Hartree-Fock(HF)calculations,a single DCU ex-hibits 33.6 speedups over 32 C86 CPU cores.Compared with the efficiency of Wuhan Electronic Structure Package on Intel X86 and NVIDIA A100 computing platform,the Hygon platform exhibits good cost-effective-ness,showing great potential in quantum chemistry calculation and other high-performance scientific computations.
基金supported by the National Natural Science Foundation of China(Grant Nos.42250103 and 42174090)the Opening Fund of Key Laboratory of Geological Survey and Evaluation of Ministry of Education(Grant No.GLAB2023ZR02)the MOST Special Fund from the State Key Laboratory of Geological Processes and Mineral Resources(Grant No.MSFGPMR2022-4).
文摘The equivalent source(ES)method in the spherical coordinate system has been widely applied to processing,reduction,field modeling,and geophysical and geological interpretation of satellite magnetic anomaly data.However,the inversion for the ES model suffers from nonuniqueness and instability,which remain unresolved.To mitigate these issues,we introduce both the minimum and flattest models into the model objective function as an alternative regularization approach in the spherical ES method.We first present the methods,then analyze the accuracy of forward calculation and test the proposed ES method in this study by using synthetic data.The experimental results from simulation data indicate that our proposed regularization effectively suppresses the Backus effect and mitigates inversion instability in the low-latitude region.Finally,we apply the proposed method to magnetic anomaly data from China Seismo-Electromagnetic Satellite-1(CSES-1)and Macao Science Satellite-1(MSS-1)magnetic measurements over Africa by constructing an ES model of the large-scale lithospheric magnetic field.Compared with existing global lithospheric magnetic field models,our ES model demonstrates good consistency at high altitudes and predicts more stable fields at low altitudes.Furthermore,we derive the reduction to the pole(RTP)magnetic anomaly fields and the apparent susceptibility contrast distribution based on the ES model.The latter correlates well with the regional tectonic framework in Africa and surroundings.
文摘Recently Zheng & Hwang established a series of independence theorems concerning with planar effective elastic properties. It is manifested that the estimation of the effective elastic properties of microcracked solids through the generalized self-consistent method (GSCM) contradicts with these independence theorems. In this paper it is shown that such contradiction is actually caused by the approximate algorithm adopted, while the exact solution of GSCM is consistent with these rigorously established independence theorems. Since only an approximate algorithm in GCSM is available in dealing with problems involving non-circular inclusions or holes, an intrinsic GSCM is proposed, which can be performed based on an approximate algorithm and the corresponding estimations are consistent with the independence theorems.
基金financially supported by the National Natural Science Foundation of China(No.21104078)the Project of Science and Technology of Jilin Province,China(No.201201096)the Scientific Research Starting Foundation for the Jilin Agricultural University,China(No.201212)
文摘The morphological changes of ABA amphiphilic triblock copolymer micelles in dilute solution were systematically studied by tuning the solvent property using self-consistent field simulation. The solvent property was tuned by changing the Flory-Huggins interaction parameters between each type of blocks and solvent, respectively. The simulation results show that by changing the solvent properties, a series of micelle morphologies such as vesicle, cage-like, ring-shaped, rod-like and spherical micelle morphologies can be obtained. Variations of the free energy of the solution system and the surface area of micelles with the Flory-Huggins interaction parameters were calculated to better understand the effect of solvent property on micelle morphologies. In addition, a phase diagram showing the morphological changes of micelles with the Flory-Huggins interaction parameters is provided.
文摘The self-consistent Hartree-Fock equation for the He atom is solved using the pseudospectral method. The Feshbach- type autoionization resonance parameters for doubly excited 2s2, 3s2, and 4s2 IS states of He have been determined by adding a complex absorbing potential to the Hamiltonian. The Riss-Meyer iterative and Pad6 extrapolation methods are applied to obtain reliable values for the autoionization resonance parameters, which are compared to previous results in the literature.
基金supported by the National Natural Science Foundation of China(10972121)the Ministry of Education (SRFDP 20090002110047)the 973 Program of MOST(2012CB934101)
文摘Self-assembled nanostructures of lipids and nanoparticles hold great promise for applications in such fields as nanomedicine. This paper uses the self-consistent field theory to investigate the self-assembly behavior of lipid molecules and nanoparticles with different shapes in an aqueous solution. It is found that the lipid molecules can form monolayered and bilayered nanostructures around the nanopartieles with different shapes （e.g., triangular, square, hexagonal and octangular）. With decreasing the size of nanoparticles or increasing the number of polygon edges, the shape of lipid layers will approach an approximately spherical shape. These findings may help to predict and design novel drug delivery nanocarriers.
基金financially supported by the National Natural Science Foundation of China(No.21374052)the support from K.C.Wong Magna Fund in Ningbo University
文摘The self-consistent field theory has been employed to numerically study the response of bi-disperse flexible polyelectrolyte （PE） brushes grafted on an electrode to electric fields generated by opposite surface charges on the PE-grafted electrode and a second parallel electrode. The numerical study reveals that, under a positive external electric field, the shorter and negatively charged PE chains are more responsive than the longer PE chains in terms of the relative changes in their respective brush heights. Whereas under a negative external electric field, the opposite was observed. The total electric force on the grafted PE chains was calculated and it was found that, under a positive external electric field, the magnitude of the total electric force acting on one shorter PE chain is larger than that on one longer PE chain, or vice versa. The underlying mechanism was unraveled through analyzing the total electric field across the two oppositely charged electrodes.
基金Project supports by the National Natural Science Foundation of China(Grant Nos.21074062 and 11174163)the Scientific Research Foundation for the Returned Overseas Chinese Scholars,Ministry of Education of Chinathe Scientific Research Fund of Zhejiang Provincial Educational Department,China(Grant No.Y200907455)
文摘The adsorption of flexible polyelectrolyte （PE） with the smeared charge distribution onto an oppositely charged sphere immersed in a PE solution is studied numerically with the continuum self-consistent field theory. The power law scaling relationships between the boundary layer thickness and the surface charge density and the charge fraction of PE chains revealed in the study are in good agreement with the existing analytical result. The curvature effect on the degree of charge compensation of the total amount of charges on the adsorbed PE chains over the surface charges is examined, and a clear understanding of it based on the dependences of the degree of charge compensation on the surface charge density and the charge fraction of PE chains is established.
基金financially supported by the National Natural Science Foundation of China(No.21474107)
文摘ABCA tetrablock copolymers offer new opportunities for design of materials with novel structures. Using real-space self- consistent field theory and simulation, we systematically examined the self-assembly behavior of linear ABCA tetrablock copolymers in a 2D space. The simulation was carried out under conditions of symmetrical compositions and interactions. We focus on the influence of chain length ratio of block A and interactions between block A and other blocks B and C on the self-assembly behavior of the copolymer system. The simulation results show that most of the structures self-assembled by the ABCA tetrablock copolymers are centrosymmetric, such as diblock-like lameUa phase, two kinds of lameUae with beads at interface, two kinds of hierarchical lamella phase, hexagonal honeycomb-like phase, lamella phase with mixed BC and hexagonal spheres with mixed BC. Furthermore, we find that a novel noncentrosymmetric Janus spheres can be obtained when the interaction between blocks B and C is strong, whereas a noncentrosymmetric lamella phase was obtained at weak interaction between blocks B and C. Phase diagrams for the ABCA tetrablock copolymers with different interaction strength between blocks B and C are constructed by comparing free energies of candidate ordered structures. In addition, studies on the metastable behavior of the system reveal that enthalpy plays an important role in the metastable behavior of the ABCA tetrablock copolymer system. Our work can provide useful guide for structure control of such kind of tetrablock copolymers in experiments.
基金National Science Foundation of China,Grant/Award Number:5227090113Shenzhen Science and Technology Program,Grant/Award Numbers:KCXFZ20230731093901003,KCXFZ20211020163816023The Project of Hetao Shenzhen-Hong Kong Science and Technology Innovation Cooperation Zone,Grant/Award Number:HZQB-KCZYB-2020083。
文摘The two-phase flow in porous media is affected by multiple factors.In the present study,a two-dimensional numerical model of porous media was developed using the actual pore structure of the core sample.The phase field method was utilized to simulate the impact of displacement velocity,the water-gas viscosity ratio,and the density ratio on the flow behavior of two-phase fluids in porous media.The effectiveness of displacement was evaluated by analyzing CO_(2)saturation levels.The results indicate that the saturation of CO_(2)in porous media increased as the displacement velocity increased.When the displacement velocity exceeded 0.01 m/s,there was a corresponding increase in CO_(2)saturation.Conversely,when the displacement velocity was below this threshold,the impact on CO_(2)saturation was minimal.An“inflection point,”M3,was present in the viscosity ratio.When the viscosity of CO_(2)is less than 8.937×10^(-5)Pa·s(viscosity ratio below M3),variations in the viscosity of CO_(2)had little impact on its saturation.Conversely,when the viscosity of CO_(2)exceeded 8.937×10^(-5)Pa·s(viscosity ratio greater than M3),saturation increased with an increase in the viscosity ratio.In terms of the density ratio,the saturation of CO_(2)increased monotonically with an increase in the density ratio.Similarly,increasing density ratios resulted in a monotonic increase in CO_(2)saturation,though this trend was less pronounced in numerical simulations.Analysis results of displacement within dead-end pores using pressure and velocity diagrams reveal eddy currents as contributing factors.Finally,the impact of pore throat structure on the formation of dominant channels was examined.
基金Supported by the National Natural Science Foundation of China (Grant No. 52071097)Hainan Provincial Natural Science Foundation of China (Grant No. 522MS162)Research Fund from Science and Technology on Underwater Vehicle Technology Laboratory (Grant No. 2021JCJQ-SYSJJ-LB06910)。
文摘Path planning for recovery is studied on the engineering background of double unmanned surface vehicles(USVs)towing oil booms for oil spill recovery.Given the influence of obstacles on the sea,the improved artificial potential field(APF)method is used for path planning.For addressing the two problems of unreachable target and local minimum in the APF,three improved algorithms are proposed by combining the motion performance constraints of the double USV system.These algorithms are then combined as the final APF-123 algorithm for oil spill recovery.Multiple sets of simulation tests are designed according to the flaws of the APF and the process of oil spill recovery.Results show that the proposed algorithms can ensure the system’s safety in tracking oil spills in a complex environment,and the speed is increased by more than 40%compared with the APF method.
基金financially supported by the China Scholarship Council (No. 201406105018)the National Natural Science Foundation of China (No. 21004013)the National Basic Research Program of China (No. 2011CB605701)
文摘Self-consistent field theory（SCFT）, as a state-of-the-art technique for studying the self-assembly of block copolymers, is attracting continuous efforts to improve its accuracy and efficiency. Here we present a fourth-order exponential time differencing Runge-Kutta algorithm（ETDRK4） to solve the modified diffusion equation（MDE） which is the most time-consuming part of a SCFT calculation. By making a careful comparison with currently most efficient and popular algorithms, we demonstrate that the ETDRK4 algorithm significantly reduces the number of chain contour steps in solving the MDE, resulting in a boost of the overall computation efficiency, while it shares the same spatial accuracy with other algorithms. In addition, to demonstrate the power of our ETDRK4 algorithm, we apply it to compute the phase boundaries of the bicontinuous gyroid phase in the strong segregation regime and to verify the existence of the triple point of the O70 phase, the lamellar phase and the cylindrical phase.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11421101 and 21274005)the Natural Sciences and Engineering Research Council(NSERC)of Canada
文摘Bilayer membranes self-assembled from amphiphilic molecules such as lipids, surfactants, and block copolymers are ubiquitous in biological and physiochemical systems. The shape and structure of bilayer membranes depend crucially on their mechanical properties such as surface tension, bending moduli, and line tension. Understanding how the molecular properties of the amphiphiles determine the structure and mechanics of the self-assembled bilayers requires a molecularly detailed theoretical framework. The self-consistent field theory provides such a theoretical framework, which is capable of accurately predicting the mechanical parameters of self-assembled bilayer membranes. In this mini review we summarize the formulation of the self-consistent field theory, as exemplified by a model system composed of flexible amphiphilic chains dissolved in hydrophilic polymeric solvents, and its application to the study of self-assembled bilayer membranes.
基金supported by the National Natural Science Foundation of China(No.21774067)The Foundation of Key Laboratory of Flexible Electronics of Zhejiang Province(No.2023FE004)C.T.acknowledges the support from K.C.Wong Magna at Ningbo University。
文摘The self-consistent field theory(SCFT)was employed to numerically study the interaction and interpenetration between two opposing weak polyelectrolyte(PE)brushes formed by grafting weak PE chains onto the surfaces of two long and parallel columns with rectangularshaped cross-section immersed in a salty aqueous solution.The dependences of the brush heights and the average degree of ionization on various system parameters were also investigated.When the brush separation is relatively large compared with the unperturbed brush height,the degree of interpenetration between the two opposing PE brushes was found to increase with increasing grafting density and bulk degree of ionization.The degree of interpenetration also increases with the bulk salt concentration in the osmotic brush regime.Numerical results further revealed that,at a brush separation comparable to the unperturbed brush height,the degree of interpenetration does not increase further with increasing bulk degree of ionization,bulk salt concentration in the osmotic regime and grafting density.The saturation of the degree of interpenetration with these system parameters indicates that the grafted PE chains in the gap between the two columns retract and tilt in order to reduce the unfavorable electrostatic and steric repulsions between the two opposing PE brushes.Based on salt ion concentrations at the midpoint between the two opposing brushes,a quantitative criterion in terms of the unperturbed brush height and Debye screening length was established to determine the threshold value of the brush separation beyond which they are truly independent from each other.
基金Supported by the PetroChina Science and Technology Project(2023ZZ0202)。
文摘The formation water sample in oil and gas fields may be polluted in processes of testing, trial production, collection, storage, transportation and analysis, making the properties of formation water not be reflected truly. This paper discusses identification methods and the data credibility evaluation method for formation water in oil and gas fields of petroliferous basins within China. The results of the study show that: (1) the identification methods of formation water include the basic methods of single factors such as physical characteristics, water composition characteristics, water type characteristics, and characteristic coefficients, as well as the comprehensive evaluation method of data credibility proposed on this basis, which mainly relies on the correlation analysis sodium chloride coefficient and desulfurization coefficient and combines geological background evaluation;(2) The basic identifying methods for formation water enable the preliminary identification of hydrochemical data and the preliminary screening of data on site, the proposed comprehensive method realizes the evaluation by classifying the CaCl2-type water into types A-I to A-VI and the NaHCO3-type water into types B-I to B-IV, so that researchers can make in-depth evaluation on the credibility of hydrochemical data and analysis of influencing factors;(3) When the basic methods are used to identify the formation water, the formation water containing anions such as CO_(3)^(2-), OH- and NO_(3)^(-), or the formation water with the sodium chloride coefficient and desulphurization coefficient not matching the geological setting, are all invaded with surface water or polluted by working fluid;(4) When the comprehensive method is used, the data credibility of A-I, A-II, B-I and B-II formation water can be evaluated effectively and accurately only if the geological setting analysis in respect of the factors such as formation environment, sampling conditions, condensate water, acid fluid, leaching of ancient weathering crust, and ancient atmospheric fresh water, is combined, although such formation water is believed with high credibility.
基金Project (10964004) supported by the National Natural Science Foundation of ChinaProject (20070731001) supported by Research Fund for the Doctoral Program of ChinaProject (096RJZA104) supported by the Natural Science Foundation of Gansu Province,China
文摘The influence of supercooled melt forced lamina flow on microsegregation was investigated. The concentration distribution at solid-liquid boundary of binary alloy Ni-Cu was simulated using phase field model coupled with flow field. The microsegregation, concentration maximum value, boundary thickness of concentration near upstream dendrite and normal to flow dendrite, and downstream dendrite were studied quantitatively in the case of forced lamia flow. The simulation results show that solute field and flow field interact complexly. Compared with melt without flow, in front of upstream dendrite tip, the concentration boundary thickness is the lowest and the concentration maximum value is the smallest for melt with flow. However, in front of downstream dendrite tip, the results are just the opposite. The zone of poor Cu in upstream dendrite where is the most severely microsegregation and shrinkage cavity is wider and the concentration is lower for melt with flow than that without flow.
基金Projects(10902086, 50941020, 50875217) supported by the National Natural Science Foundation of China Projects(JC201005) supported by Basic Research Fund of Northwestern Polytechnical University, China Project supported by Graduate Starting Seed Fund and Doctoral Foundation of Northwestern Polytechnical University, China
文摘By utilizing phase field method combined with analysis on free energy and interatomic potentials, pre-precipitation phase formation and transformation process of Ni0.75Al0.05Fe0.2 alloy in early precipitation stage during the ageing process under 1 000 K were studied. And free energy, microstructures, compositions and volume fractions of pre-precipitation phase and equilibrium phase were analyzed. The simulation results indicate that nonstoichiometric Llo pre-precipitation phase formed first, and then would gradually transform into L12 equilibrium phase. It is discovered that the phase transformation process was closely related to free energy and interatomic potentials. Additionally, it is revealed that free energy of Llo pre-precipitation phase was higher and interatomic potential was smaller than that of L12 equilibrium phase. Therefore, it is concluded that Llo phase was unstable, and phase transformation would occur to L12 which was more stable.
基金supported by the Young Scientists Fund of the National Natural Science Foundation of China(No.41304082)the Young Scientists Fund of the Natural Science Foundation of Hebei Province(No.D2014403011)the Geological survey project of China Geological Survey(No.12120114090201)
文摘We conducted a study on the numerical calculation and response analysis of a transient electromagnetic field generated by a ground source in geological media. One solution method, the traditional discrete image method, involves complex operation, and its digital filtering algorithm requires a large number of calculations. To solve these problems, we proposed an improved discrete image method, where the following are realized： the real number of the electromagnetic field solution based on the Gaver-Stehfest algorithm for approximate inversion, the exponential approximation of the objective kernel function using the Prony method, the transient electromagnetic field according to discrete image theory, and closed-form solution of the approximate coefficients. To verify the method, we tentatively calculated the transient electromagnetic field in a homogeneous model and compared it with the results obtained from the Hankel transform digital filtering method. The results show that the method has considerable accuracy and good applicability. We then used this method to calculate the transient electromagnetic field generated by a ground magnetic dipole source in a typical geoelectric model and analyzed the horizontal component response of the induced magnetic field obtained from the ＂ground excitation-stratum measurement method. We reached the conclusion that the horizontal component response of a transient field is related to the geoelectric structure, observation time, spatial location, and others. The horizontal component response of the induced magnetic field reflects the eddy current field distribution and its vertical gradient variation. During the detection of abnormal objects, positions with a zero or comparatively large offset were selected for the drill- hole measurements or a comparatively long observation delay was adopted to reduce the influence of the ambient field on the survey results. The discrete image method and forward calculation results in this paper can be used as references for relevant research.
基金Projects(11102164,11304243)supported by the National Natural Science Foundation of ChinaProject(2014JQ1039)supported by the Natural Science Foundation of Shannxi Province,China+1 种基金Project(3102016ZY027)supported by the Fundamental Research Funds for the Central Universities of ChinaProject(13GH014602)supported by the Program of New Staff and Research Area Project of NWPU,China
文摘A numerical simulation based on a regularized phase field model is developed to describe faceted dendrite growth morphology. The effects of mesh grid, anisotropy, supersaturation and fold symmetry on dendrite growth morphology were investigated, respectively. These results indicate that the nucleus grows into a hexagonal symmetry faceted dendrite. When the mesh grid is above 640×640, the size has no much effect on the shape. With the increase in the anisotropy value, the tip velocities of faceted dendrite increase and reach a balance value, and then decrease gradually. With the increase in the supersaturation value, crystal evolves from circle to the developed faceted dendrite morphology. Based on the Wulff theory and faceted symmetry morphology diagram, the proposed model was proved to be effective, and it can be generalized to arbitrary crystal symmetries.
文摘The shape optimization is studied by adopting the domain integrated method which is based on the calculus of variations during the shape design sensitivity analysis. A new method of improving the efficiency of the design velocity field analysis and the quality of the finite element method (FEM) mesh is put forward. The sensitivity analysis which is based on the calculus of variations is used in the shape optimization. The design velocity field is solved by Herrmann method. An example shows that both the quality of the FEM mesh and the efficiency of the computing of the design velocity field are improved by Herrmann method. So the effect and the efficiency of the shape optimization are guaranteed. If using sensitivity analysis which is based on the calculus of variations in the shape optimization, the sensitivity analysis can be a relatively independent module. The efficiency of computing the design velocity field and the quality of mesh will be improved by using Herrmann method.
