We simulated the asymmetrical growth of cube-shaped nanoparticles by applying the Monte Carlo method.The influence of the specific mechanisms on the crystal growth of nanoparticles has been phenomenologically describe...We simulated the asymmetrical growth of cube-shaped nanoparticles by applying the Monte Carlo method.The influence of the specific mechanisms on the crystal growth of nanoparticles has been phenomenologically described by efficient growth possibilities along different directions（or crystal faces）.The roles of the thermodynamic and kinetic factors have been evaluated in three phenomenological models.The simulation results would benefit the understanding about the cause and manner of the asymmetrical growth of nanoparticles.展开更多
The morphologies and structures of Pt–Pd bimetallic nanoparticles determine their chemical and physical properties.Therefore, a fundamental understanding of their morphologies and structural stabilities is of crucial...The morphologies and structures of Pt–Pd bimetallic nanoparticles determine their chemical and physical properties.Therefore, a fundamental understanding of their morphologies and structural stabilities is of crucial importance to their applications. In this article, we have performed Monte Carlo simulations to systematically explore the structural stability and structural features of Pt–Pd alloy nanoparticles. Different Pt/Pd ratios, and particle sizes and shapes were considered.The simulated results reveal that the truncated octahedron, which has the remarkably lowest energy among all the considered shapes, exhibits the best structural stability while the tetrahedron has the worst invariably. Furthermore, all the structures of Pt–Pd alloy nanoparticles present Pd-rich in the outmost layer but Pt-rich in the sub-outmost layer. Especially, atomic distribution and chemical short-range order parameter were applied to further characterize the structural features of Pt–Pd alloy nanoparticles. This study provides a significant insight not only into the structural stability of Pt–Pd alloy nanoparticles with different compositions, and particle sizes and shapes but also to the design of bimetallic nanoparticles.展开更多
The Monte Carlo simulators with the three valley model and the full band Monte Carlo model are used to explore electron transport in bulk wurtzite gallium nitride (GaN).Comparison of the results based on the two mode...The Monte Carlo simulators with the three valley model and the full band Monte Carlo model are used to explore electron transport in bulk wurtzite gallium nitride (GaN).Comparison of the results based on the two models is made.The results based on both models are basically the same at the lower field region,but exhibit some differences at the higher field region.The electron average energy exhibits obvious difference at the high field region between the two models.This difference further causes several other differences of GaN properties,such as the drift velocity versus field characteristics,the repopulation.Because of the complicated energy band structures at the high energy region for wurtzite GaN,the analytical band structures in the three valley model can not cover all properties of the band structures of wurtzite GaN,so the results based on the full band Monte Carlo model should be more exact.展开更多
The regulation of polyacrylonitrile(PAN)copolymer composition and sequence structure is the precondition for producing high-quality carbon fiber high quality.In this work,the sequential structure control of acrylonitr...The regulation of polyacrylonitrile(PAN)copolymer composition and sequence structure is the precondition for producing high-quality carbon fiber high quality.In this work,the sequential structure control of acrylonitrile(AN),methyl acrylate(MA)and itaconic acid(IA)aqueous copolymerization was investigated by Monte Carlo(MC)simulation.The parameters used in Monte Carlo were optimized via machine learning(ML)and genetic algorithms(GA)using the experimental data from batch copolymerization.The results reveal that it is difficult to control the aqueous copolymerization to obtain PAN copolymer with uniform sequence structure by batch polymerization with one-time feeding.By contrary,it is found that the PAN copolymer with uniform composition and sequence structure can be obtained by adjusting IA feeding quantity in each reactor of a train of five CSTRs.Hopefully,the results obtained in this work can provide valuable information for the understanding and optimization of AN copolymerization process to obtain high-quality PAN copolymer precursor.展开更多
Hybrid nematic films have been studied by Monte Carlo simulations using a lattice spin model, in which the pair potential is spatially anisotropic and dependent on elastic constants of liquid crystals. We confirm in t...Hybrid nematic films have been studied by Monte Carlo simulations using a lattice spin model, in which the pair potential is spatially anisotropic and dependent on elastic constants of liquid crystals. We confirm in the thin hybrid nematic film the existence of a biaxially nonbent structure and the structure transition from the biaxial to the bent-director structure, which is similar to the result obtained using the Lebwoh-Lasher model. However, the step-like director＇s profile, characteristic for the biaxial structure, is spatially asymmetric in the film because the pair potential leads to K1 ≠ K3. We estimate the upper cell thickness to be 69 spin layers, in which the biaxial structure can be found.展开更多
Considering the stochastic spatial variation of geotechnical parameters over the slope, a Stochastic Finite Element Method (SFEM) is established based on the combination of the Shear Strength Reduction (SSR) concept a...Considering the stochastic spatial variation of geotechnical parameters over the slope, a Stochastic Finite Element Method (SFEM) is established based on the combination of the Shear Strength Reduction (SSR) concept and quasi-Monte Carlo simulation. The shear strength reduction FEM is superior to the slice method based on the limit equilibrium theory in many ways, so it will be more powerful to assess the reliability of global slope stability when combined with probability theory. To illustrate the performance of the proposed method, it is applied to an example of simple slope. The results of simulation show that the proposed method is effective to perform the reliability analysis of global slope stability without presupposing a potential slip surface.展开更多
Considering the characteristics of perovskite structure, a kinetic Monte Carlo(KMC) model, in which Born-Mayer- Huggins(BMH) potential was introduced to calculate the interatomic interactions and the bonding ratio was...Considering the characteristics of perovskite structure, a kinetic Monte Carlo(KMC) model, in which Born-Mayer- Huggins(BMH) potential was introduced to calculate the interatomic interactions and the bonding ratio was defined to reflect the crystallinity, was developed to simulate the growth of BaTiO3 thin film via pulsed laser deposition(PLD). Not only the atoms deposition and adatoms diffusion, but also the bonding of adatoms were considered distinguishing with the traditional algorithm. The effects of substrate temperature, laser pulse repetition rate and incident kinetic energy on BaTiO3 thin film growth were investigated at submonolayer regime. The results show that the island density decreases and the bonding ratio increases with the increase of substrate temperature from 700 to 850 K. With the laser pulse repetition rate increasing, the island density decreases while the bonding ratio increases. With the incident kinetic energy increasing, the island density decreases except 6.2 eV<Ek<9.6 eV, and the bonding ratio increases at Ek<9.6 eV. The simulation results were discussed compared with the previous experimental results.展开更多
Alloy nanoparticles exhibit higher catalytic activity than monometallic nanoparticles, and their stable structures are of importance to their applications. We employ the simulated annealing algorithm to systematically...Alloy nanoparticles exhibit higher catalytic activity than monometallic nanoparticles, and their stable structures are of importance to their applications. We employ the simulated annealing algorithm to systematically explore the stable structure and segregation behavior of tetrahexahedral Pt–Pd–Cu–Au quaternary alloy nanoparticles. Three alloy nanoparticles consisting of 443 atoms, 1417 atoms, and 3285 atoms are considered and compared. The preferred positions of atoms in the nanoparticles are analyzed. The simulation results reveal that Cu and Au atoms tend to occupy the surface, Pt atoms preferentially occupy the middle layers, and Pd atoms tend to segregate to the inner layers. Furthermore, Au atoms present stronger surface segregation than Cu ones. This study provides a fundamental understanding on the structural features and segregation phenomena of multi-metallic nanoparticles.展开更多
The effect of particle size distribution on the field and temperature dependence of the hysteresis loop features like coercivity（HC）, remanence（MR）, and blocking temperature（TB） is simulated for an ensemble of s...The effect of particle size distribution on the field and temperature dependence of the hysteresis loop features like coercivity（HC）, remanence（MR）, and blocking temperature（TB） is simulated for an ensemble of single domain ferromagnetic nanoparticles with uniaxial anisotropy. Our simulations are based on the two-state model for T 〈 TB and the metropolis Monte-Carlo method for T 〉 TB. It is found that the increase in the grain size significantly enhances HC and TB. The presence of interparticle exchange interaction in the system suppresses HC but causes MRto significantly increase.Our results show that the parameters associated with the particle size distribution（D（d,δ）） such as the mean particle size d and standard-deviation δ play key roles in the magnetic behavior of the system.展开更多
The Monte- Carlo method is used to simulate the surface fatigue crack growth rate for offshore structural steel E36-Z35, and to determine the distributions and relevance of the parameters in the Paris equation. By thi...The Monte- Carlo method is used to simulate the surface fatigue crack growth rate for offshore structural steel E36-Z35, and to determine the distributions and relevance of the parameters in the Paris equation. By this method, the time and cost of fatigue crack propagation testing can be reduced. The application of the method is demonstrated by use of four sets of fatigue crack propagation data for offshore structural steel E36-Z35. A comparison of the test data with the theoretical prediction for surface crack growth rate shows the application of the simulation method to the fatigue crack propagation tests is successful.展开更多
Thin films of polymer blends composed of alternating copolymer, diblock copolymer and/or homopolymer are studied using Monte Carlo simulation. A multilayer morphology is observed in the film, that is, the blended poly...Thin films of polymer blends composed of alternating copolymer, diblock copolymer and/or homopolymer are studied using Monte Carlo simulation. A multilayer morphology is observed in the film, that is, the blended polymers assemble into individual domains arranged from interior to the surfaces of the film. The coexisting components residing throughout the neighboring domains in the film make no distinguishable interface between any neighboring domains. By this means, it forms a vertical composition gradient in the polymeric film. Being different from layer-by-layer deposition of polyelectrolyte or hydrogen bonding approach etc., the layered structure in this study is formed by polymer blending in one step. Alternating copolymers are found to be essential components to form vertical composition gradient （layered structure） in thin films.展开更多
The sample duplication method for the Monte Carlo simulation of large reaction-diffusion system is proposed in this paper. It is proved that the sample duplication method will effectively raise the efficiency and stat...The sample duplication method for the Monte Carlo simulation of large reaction-diffusion system is proposed in this paper. It is proved that the sample duplication method will effectively raise the efficiency and statistical precision of the simulation without changing the kinetic behaviour of the reaction-diffusion system and the critical condition for the bifurcation of the steady-states. The method has been applied to the simulation of spatial and time dissipative structure of Brusselator under the Dirichlet boundary condition. The results presented in this paper definitely show that the sample duplication method provides a very efficient way to sol-’e the master equation of large reaction-diffusion system. For the case of two-dimensional system, it is found that the computation time is reduced at least by a factor of two orders of magnitude compared to the algorithm reported in literature.展开更多
Based on the assumption of the plain-strain problem, various optimization or random search methods have been developed for locating the critical slip surfaces in slope-stability analysis, but none of such methods is a...Based on the assumption of the plain-strain problem, various optimization or random search methods have been developed for locating the critical slip surfaces in slope-stability analysis, but none of such methods is applicable to the 3D case. In this paper, a simple Monte Carlo random simulation method is proposed to identify the 3D critical slip surface. Assuming the initial slip to be the lower part of a slip ellipsoid, the 3D critical slip surface is located by means of a minimized 3D safety factor. A column-based 3D slope stability analysis model is used to calculate this factor. In this study, some practical cases of known minimum safety factors and critical slip surfaces in 2D analysis are extended to 3D slope problems to locate the critical slip surfaces. Compared with the 2D result, the resulting 3D critical slip surface has no apparent difference in terms of only cross section, but the associated 3D safety factor is definitely higher.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant No.51406111)the Major Program of the National Natural Science Foundation of China(Grant No.51590902)+2 种基金the Natural Science Foundation of Shanghai,China(Grant No.14ZR1417000)the Scientific Innovation Project of Shanghai Education Committee,China(Grant No.15ZZ100)Young Eastern Scholar of Shanghai,China(Grant No.QD2015052)
文摘We simulated the asymmetrical growth of cube-shaped nanoparticles by applying the Monte Carlo method.The influence of the specific mechanisms on the crystal growth of nanoparticles has been phenomenologically described by efficient growth possibilities along different directions（or crystal faces）.The roles of the thermodynamic and kinetic factors have been evaluated in three phenomenological models.The simulation results would benefit the understanding about the cause and manner of the asymmetrical growth of nanoparticles.
基金supported by the National Natural Science Foundation of China(Grant No.51271156)the Natural Science Foundation of Fujian Province,China(Grant Nos.2013J01255 and 2013J06002)
文摘The morphologies and structures of Pt–Pd bimetallic nanoparticles determine their chemical and physical properties.Therefore, a fundamental understanding of their morphologies and structural stabilities is of crucial importance to their applications. In this article, we have performed Monte Carlo simulations to systematically explore the structural stability and structural features of Pt–Pd alloy nanoparticles. Different Pt/Pd ratios, and particle sizes and shapes were considered.The simulated results reveal that the truncated octahedron, which has the remarkably lowest energy among all the considered shapes, exhibits the best structural stability while the tetrahedron has the worst invariably. Furthermore, all the structures of Pt–Pd alloy nanoparticles present Pd-rich in the outmost layer but Pt-rich in the sub-outmost layer. Especially, atomic distribution and chemical short-range order parameter were applied to further characterize the structural features of Pt–Pd alloy nanoparticles. This study provides a significant insight not only into the structural stability of Pt–Pd alloy nanoparticles with different compositions, and particle sizes and shapes but also to the design of bimetallic nanoparticles.
文摘The Monte Carlo simulators with the three valley model and the full band Monte Carlo model are used to explore electron transport in bulk wurtzite gallium nitride (GaN).Comparison of the results based on the two models is made.The results based on both models are basically the same at the lower field region,but exhibit some differences at the higher field region.The electron average energy exhibits obvious difference at the high field region between the two models.This difference further causes several other differences of GaN properties,such as the drift velocity versus field characteristics,the repopulation.Because of the complicated energy band structures at the high energy region for wurtzite GaN,the analytical band structures in the three valley model can not cover all properties of the band structures of wurtzite GaN,so the results based on the full band Monte Carlo model should be more exact.
基金The authors gratefully acknowledge the supports from the National Natural Science Foundation of China(21878256,21978089)the National Key Research and Development Program of China(2016YFB0302701)+1 种基金the Fundamental Research Funds for the Central Universities(22221818010)Programe of Introducing Talents of Discipline to Universities(B20031).
文摘The regulation of polyacrylonitrile(PAN)copolymer composition and sequence structure is the precondition for producing high-quality carbon fiber high quality.In this work,the sequential structure control of acrylonitrile(AN),methyl acrylate(MA)and itaconic acid(IA)aqueous copolymerization was investigated by Monte Carlo(MC)simulation.The parameters used in Monte Carlo were optimized via machine learning(ML)and genetic algorithms(GA)using the experimental data from batch copolymerization.The results reveal that it is difficult to control the aqueous copolymerization to obtain PAN copolymer with uniform sequence structure by batch polymerization with one-time feeding.By contrary,it is found that the PAN copolymer with uniform composition and sequence structure can be obtained by adjusting IA feeding quantity in each reactor of a train of five CSTRs.Hopefully,the results obtained in this work can provide valuable information for the understanding and optimization of AN copolymerization process to obtain high-quality PAN copolymer precursor.
基金Project supported by the National Natural Science Foundation of China (Grants Nos 60736042 and 60878047)the Key Subject Construction Project of Hebei Province University
文摘Hybrid nematic films have been studied by Monte Carlo simulations using a lattice spin model, in which the pair potential is spatially anisotropic and dependent on elastic constants of liquid crystals. We confirm in the thin hybrid nematic film the existence of a biaxially nonbent structure and the structure transition from the biaxial to the bent-director structure, which is similar to the result obtained using the Lebwoh-Lasher model. However, the step-like director＇s profile, characteristic for the biaxial structure, is spatially asymmetric in the film because the pair potential leads to K1 ≠ K3. We estimate the upper cell thickness to be 69 spin layers, in which the biaxial structure can be found.
文摘Considering the stochastic spatial variation of geotechnical parameters over the slope, a Stochastic Finite Element Method (SFEM) is established based on the combination of the Shear Strength Reduction (SSR) concept and quasi-Monte Carlo simulation. The shear strength reduction FEM is superior to the slice method based on the limit equilibrium theory in many ways, so it will be more powerful to assess the reliability of global slope stability when combined with probability theory. To illustrate the performance of the proposed method, it is applied to an example of simple slope. The results of simulation show that the proposed method is effective to perform the reliability analysis of global slope stability without presupposing a potential slip surface.
基金Projects(10472099 10672139) supported by the National Natural Science Foundation of China+2 种基金Project(207079) supported by the Key Project of Ministry of Education of PRCProject(05FJ2005) supported by Key Project of Scientific Technological Department of Hunan Province, ChinaProject(06A072) supported by the Key Project of Education Department of Hunan Province, China
文摘Considering the characteristics of perovskite structure, a kinetic Monte Carlo(KMC) model, in which Born-Mayer- Huggins(BMH) potential was introduced to calculate the interatomic interactions and the bonding ratio was defined to reflect the crystallinity, was developed to simulate the growth of BaTiO3 thin film via pulsed laser deposition(PLD). Not only the atoms deposition and adatoms diffusion, but also the bonding of adatoms were considered distinguishing with the traditional algorithm. The effects of substrate temperature, laser pulse repetition rate and incident kinetic energy on BaTiO3 thin film growth were investigated at submonolayer regime. The results show that the island density decreases and the bonding ratio increases with the increase of substrate temperature from 700 to 850 K. With the laser pulse repetition rate increasing, the island density decreases while the bonding ratio increases. With the incident kinetic energy increasing, the island density decreases except 6.2 eV<Ek<9.6 eV, and the bonding ratio increases at Ek<9.6 eV. The simulation results were discussed compared with the previous experimental results.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.51271156,11474234,and 61403318)the Natural Science Foundation of Fujian Province of China(Grant Nos.2013J01255 and 2013J06002)
文摘Alloy nanoparticles exhibit higher catalytic activity than monometallic nanoparticles, and their stable structures are of importance to their applications. We employ the simulated annealing algorithm to systematically explore the stable structure and segregation behavior of tetrahexahedral Pt–Pd–Cu–Au quaternary alloy nanoparticles. Three alloy nanoparticles consisting of 443 atoms, 1417 atoms, and 3285 atoms are considered and compared. The preferred positions of atoms in the nanoparticles are analyzed. The simulation results reveal that Cu and Au atoms tend to occupy the surface, Pt atoms preferentially occupy the middle layers, and Pd atoms tend to segregate to the inner layers. Furthermore, Au atoms present stronger surface segregation than Cu ones. This study provides a fundamental understanding on the structural features and segregation phenomena of multi-metallic nanoparticles.
文摘The effect of particle size distribution on the field and temperature dependence of the hysteresis loop features like coercivity（HC）, remanence（MR）, and blocking temperature（TB） is simulated for an ensemble of single domain ferromagnetic nanoparticles with uniaxial anisotropy. Our simulations are based on the two-state model for T 〈 TB and the metropolis Monte-Carlo method for T 〉 TB. It is found that the increase in the grain size significantly enhances HC and TB. The presence of interparticle exchange interaction in the system suppresses HC but causes MRto significantly increase.Our results show that the parameters associated with the particle size distribution（D（d,δ）） such as the mean particle size d and standard-deviation δ play key roles in the magnetic behavior of the system.
文摘The Monte- Carlo method is used to simulate the surface fatigue crack growth rate for offshore structural steel E36-Z35, and to determine the distributions and relevance of the parameters in the Paris equation. By this method, the time and cost of fatigue crack propagation testing can be reduced. The application of the method is demonstrated by use of four sets of fatigue crack propagation data for offshore structural steel E36-Z35. A comparison of the test data with the theoretical prediction for surface crack growth rate shows the application of the simulation method to the fatigue crack propagation tests is successful.
基金financially supported by the National Natural Science Foundation of China(Nos.20804001,20974001,21174001 and 51273001)the Research Fund for the Doctoral Program of Higher Education of China(20113401110003)+2 种基金the University Natural Science Research Project of Anhui Province(KJ2011z015)"211 Project""Incubation Fund for Excellent Young Researcher" of Anhui University
文摘Thin films of polymer blends composed of alternating copolymer, diblock copolymer and/or homopolymer are studied using Monte Carlo simulation. A multilayer morphology is observed in the film, that is, the blended polymers assemble into individual domains arranged from interior to the surfaces of the film. The coexisting components residing throughout the neighboring domains in the film make no distinguishable interface between any neighboring domains. By this means, it forms a vertical composition gradient in the polymeric film. Being different from layer-by-layer deposition of polyelectrolyte or hydrogen bonding approach etc., the layered structure in this study is formed by polymer blending in one step. Alternating copolymers are found to be essential components to form vertical composition gradient （layered structure） in thin films.
基金Project partly supported by the National Natural Science Foundation of China,Fok Ying Tung Education Foundation and FEYUT,SEDC,China.
文摘The sample duplication method for the Monte Carlo simulation of large reaction-diffusion system is proposed in this paper. It is proved that the sample duplication method will effectively raise the efficiency and statistical precision of the simulation without changing the kinetic behaviour of the reaction-diffusion system and the critical condition for the bifurcation of the steady-states. The method has been applied to the simulation of spatial and time dissipative structure of Brusselator under the Dirichlet boundary condition. The results presented in this paper definitely show that the sample duplication method provides a very efficient way to sol-’e the master equation of large reaction-diffusion system. For the case of two-dimensional system, it is found that the computation time is reduced at least by a factor of two orders of magnitude compared to the algorithm reported in literature.
文摘Based on the assumption of the plain-strain problem, various optimization or random search methods have been developed for locating the critical slip surfaces in slope-stability analysis, but none of such methods is applicable to the 3D case. In this paper, a simple Monte Carlo random simulation method is proposed to identify the 3D critical slip surface. Assuming the initial slip to be the lower part of a slip ellipsoid, the 3D critical slip surface is located by means of a minimized 3D safety factor. A column-based 3D slope stability analysis model is used to calculate this factor. In this study, some practical cases of known minimum safety factors and critical slip surfaces in 2D analysis are extended to 3D slope problems to locate the critical slip surfaces. Compared with the 2D result, the resulting 3D critical slip surface has no apparent difference in terms of only cross section, but the associated 3D safety factor is definitely higher.
