Taking variability and uncertainty involved in performance prediction into account, in order to make the prediction reliable and meaningful, a distribution-based method is developed to predict future PSI. This method,...Taking variability and uncertainty involved in performance prediction into account, in order to make the prediction reliable and meaningful, a distribution-based method is developed to predict future PSI. This method, which is based on the AASHTO pavement performance model, treats predictor variables as random variables with certain probability distributions and obtains the distribution of future PSI through the method of Monte-Carlo simulation. A computer program PERFORM using Monte Carlo simulation is developed to implement the numerical computation. Simulation results based on pavement and traffic parameters show that traffic, surface layer material property, and initial pavement performance are the most significant factors affecting pavement performance. Once the distribution of future PSI is determined, statistics such as the mean and the variance of future PSI are readily available.展开更多
A method for designing an X-ray flatness filter for medical electron linac is developed. It is used in the optimization process in the electron beam radiation system. Monte Carlo simulation method is used and two exam...A method for designing an X-ray flatness filter for medical electron linac is developed. It is used in the optimization process in the electron beam radiation system. Monte Carlo simulation method is used and two examples of real radiation system optimization processes for China-made medical electron linac are provided: 15 MV X- ray system of BJ-20 linac, and 12 MeV electron system of BJ-14. Results are verified by using the traditional method.展开更多
In order to derive the linac photon spectrum accurately both the prior constrained model and the genetic algorithm GA are employed using the measured percentage depth dose PDD data and the Monte Carlo simulated monoen...In order to derive the linac photon spectrum accurately both the prior constrained model and the genetic algorithm GA are employed using the measured percentage depth dose PDD data and the Monte Carlo simulated monoenergetic PDDs where two steps are involved.First the spectrum is modeled as a prior analytical function with two parameters αand Ep optimized with the GA.Secondly the linac photon spectrum is modeled as a discretization constrained model optimized with the GA. The solved analytical function in the first step is used to generate initial solutions for the GA’s first run in this step.The method is applied to the Varian iX linear accelerator to derive the energy spectra of its 6 and 15 MV photon beams.The experimental results show that both the reconstructed spectrums and the derived PDDs with the proposed method are in good agreement with those calculated using the Monte Carlo simulation.展开更多
We study the influence of ionized impurity scattering on the electron transport in resonant-phonon-assisted terahertz (THz) quantum-cascade lasers (QCLs). We treat the ionized impurity scattering rates within the ...We study the influence of ionized impurity scattering on the electron transport in resonant-phonon-assisted terahertz (THz) quantum-cascade lasers (QCLs). We treat the ionized impurity scattering rates within the single subband static screening approximation. We find that the ionized impurity scattering supplies an additional current channel across the device,and affects the electrondistribution in different subbands. We conclude that the ionized impurity scattering should be taken into account in the study of the transport properties of resonant-phonon-assisted THz QCLs.展开更多
The electron transport properties in Ge are calculated by full band Monte Carlo technique with anisotropic scattering consideration.The calculation procedures are as follows:the full band structure is calculated by no...The electron transport properties in Ge are calculated by full band Monte Carlo technique with anisotropic scattering consideration.The calculation procedures are as follows:the full band structure is calculated by nonlocal empirical pseudopotential approach;the relative value of density of state (DOS) is computed by counting the number of states located in a certain region of the energy;the phonon dispersion curve is obtained from an adiabatic bond charge model;the electron phonon scattering rates are approximated by the nonparabolic model derived from Fermi’s golden rule at low energy region and scaled by DOS at higher energy region;the energy and momentum conservations are employed for choosing the final state after scattering.The validity of this Monte Carlo simulator and the physical models that are used is fully confirmed by comparing the program output to experimental results listed in references.As this Monte Carlo model can accurately reproduce the velocity and energy characteristics of electrons in Ge and the DOS scaled scattering rate can significantly reduce the computational cost for scattering rates,this approach is suitable for device simulation.展开更多
Based on protein-DNA complex crystal structural data in up-to-date Nucleic Acid Database,the related parameters of DNA Kinetic Structure were investigated by Monte-Carlo Multiple Integrals on the base of modified DNA ...Based on protein-DNA complex crystal structural data in up-to-date Nucleic Acid Database,the related parameters of DNA Kinetic Structure were investigated by Monte-Carlo Multiple Integrals on the base of modified DNA structure statistical mechanical model,and time complexity and precision were analyzed on the calculated results.展开更多
After the trajectory simulation model of rudder control rocket with six degrees of freedom is established by Matlab/ Simulink, the simulated targeting of rudder control rocket with rudder angle error and starting cont...After the trajectory simulation model of rudder control rocket with six degrees of freedom is established by Matlab/ Simulink, the simulated targeting of rudder control rocket with rudder angle error and starting control moment error is carried out respectively by means of Monte Carlo method and the distribution of impact points of rudder control rocket is counted from all the successful subsamples. In the case of adding interference errors associated with rudder angle error and starting time error, the simulation analysis of impact point dispersion is done and its lateral and longitudinal correction abilities at different targeting angles are simulated to identify the effects of these factors on characteristics and control precision of the rudder control rocket, which provides the relevant reference for high-precision design of rudder control system.展开更多
We develop a coarse grained (CG) approach for efficiently simulating calcium dynamics in the endoplasmic reticulum membrane based on a fine stochastic lattice gas model. By grouping neighboring microscopic sites tog...We develop a coarse grained (CG) approach for efficiently simulating calcium dynamics in the endoplasmic reticulum membrane based on a fine stochastic lattice gas model. By grouping neighboring microscopic sites together into CG cells and deriving CG reaction rates using local mean field approximation, we perform CG kinetic Monte Carlo (kMC) simulations and find the results of CG-kMC simulations are in excellent agreement with that of the microscopic ones. Strikingly, there is an appropriate range of coarse proportion rn, corresponding to the minimal deviation of the phase transition point compared to the microscopic one. For fixed m, the critical point increases monotonously as the system size increases, especially, there exists scaling law between the deviations of the phase transition point and the system size. Moreover, the CG approach provides significantly faster Monte Carlo simulations which are easy to implement and are directly related to the microscopics, so that one can study the system size effects at the cost of reasonable computational time.展开更多
We proposed an enhanced image binarization method.The proposed solution incorporates Monte-Carlo simulation into the local thresholding method to address the essential issues with respect to complex background,spatial...We proposed an enhanced image binarization method.The proposed solution incorporates Monte-Carlo simulation into the local thresholding method to address the essential issues with respect to complex background,spatially-changed illumination,and uncertainties of block size in traditional method.The proposed method first partitions the image into square blocks that reflect local characteristics of the image.After image partitioning,each block is binarized using Otsu’s thresholding method.To minimize the influence of the block size and the boundary effect,we incorporate Monte-Carlo simulation into the binarization algorithm.Iterative calculation with varying block sizes during Monte-Carlo simulation generates a probability map,which illustrates the probability of each pixel classified as foreground.By setting a probability threshold,and separating foreground and background of the source image,the final binary image can be obtained.The described method has been tested by benchmark tests.Results demonstrate that the proposed method performs well in dealing with the complex background and illumination condition.展开更多
The conduct mechanism of the doped polymer is considered. In an asymmetrysystem composed of high polymer and doping conductive matte, chain or congeries framework will beformed between the conductive particles to impr...The conduct mechanism of the doped polymer is considered. In an asymmetrysystem composed of high polymer and doping conductive matte, chain or congeries framework will beformed between the conductive particles to improve the conductance characteristic. In thisprocession, the conductive particles interact to each other. In this paper, we describe theconductance of the doped polymer by Monte Carlo method. The results accord with the experimentsquite well. It can be concluded that there is an evident change of doped polymer from nonconductorto metal.展开更多
Probabilistic analysis is a rational approach for engineering design because it provides more insight than traditional deterministic analysis. Probabilistic evaluation on seismic stability of three dimensional (3D) sl...Probabilistic analysis is a rational approach for engineering design because it provides more insight than traditional deterministic analysis. Probabilistic evaluation on seismic stability of three dimensional (3D) slopes is studied in this paper. The slope safety factor is computed by combining the kinematic approach of limit analysis using a three-dimensional rotational failure mechanism with the pseudo-dynamic approach. The variability of input parameters, including six pseudo-dynamic parameters and two soil shear strength parameters, are taken into account by means of Monte-Carlo Simulations (MCS) method. The influences of pseudo-dynamic input variables on the computed failure probabilities are investigated and discussed. It is shown that the obtained failure probabilities increase with the pseudo-dynamic input variables and the pseudo-dynamic approach gives more conservative failure probability estimates compared with the pseudo-static approach.展开更多
Monte Carlo simulation was applied to Assembly Success Bate (ASK) analyses. ASR of two peg-in-hole robot assemblies was used as an example by taking component parts' sizes, manufacturing tolerances and robot repea...Monte Carlo simulation was applied to Assembly Success Bate (ASK) analyses. ASR of two peg-in-hole robot assemblies was used as an example by taking component parts' sizes, manufacturing tolerances and robot repeatability into account. A statistic arithmetic expression was proposed and deduced in this paper, which offers an alternative method of estimating the accuracy of ASR, without having to repeat the simulations. This statistic method also helps to choose a suitable sample size, if error reduction is desired. Monte Carlo simulation results demonstrated the feasibility of the method.展开更多
By employing dynamic Monte Carlo simulations, we investigate a coil-to-toroid transition of self-attractive semiflexible polymers and the spatial distributions of nanoparticles in self- attractive semiflexible polymer...By employing dynamic Monte Carlo simulations, we investigate a coil-to-toroid transition of self-attractive semiflexible polymers and the spatial distributions of nanoparticles in self- attractive semiflexible polymer/nanoparticle composites. The conformation of self-attractive semiflexible polymers depends on bending energy and self-attractive interactions between monomers in polymer chains. A three-stage process of toroid formation for self-attractive semiflexible chains is shown: several isolated toroids, a loose toroid structure, and a compact toroid structure. Utilizing the compact toroid conformations of self-attractive semiflexible chains, we can control effectively the spatial distributions of nanoparticles in self-attractive semiflexible polymer nanocomposites, and an unconventional toroid structure of nanoparti- cles is observed.展开更多
To mitigate the damages produced by flood discharges of hydropower stations, a three-dimensional numerical model of the aerated water jet restricted by gravity, air resistance and air buoyancy is proposed. Based on th...To mitigate the damages produced by flood discharges of hydropower stations, a three-dimensional numerical model of the aerated water jet restricted by gravity, air resistance and air buoyancy is proposed. Based on theoretical analysis and prototype data, a three-dimensional stochastic model is constructed using Monte Carlo method to evaluate the range of atomization and intensity of rainfall in gorges, which are strongly affected by complex terrain and various wind conditions. The prototype data observed from two hydropower stations are selected in the feedback and verification analysis to verify the proposed model. The result shows that the computational solutions fit the prototype data well. This model can be used to forecast the atomization of a hydropower station that is being designed or constructed.展开更多
An integrated approach was proposed to evaluate the remaining useful life(RUL)of corroded petroleum pipelines.Two types of failure modes(i.e.,leakage and burst failure)were considered,and the corresponding limit state...An integrated approach was proposed to evaluate the remaining useful life(RUL)of corroded petroleum pipelines.Two types of failure modes(i.e.,leakage and burst failure)were considered,and the corresponding limit state functions(LSFs)were established with the structural reliability theory.A power-law function was applied to model the growth of corrosion defects,and the effect of external environmental factors on the growth of the pipeline s defect was considered.Moreover,the result was compared with the commonly used linear growth model.After that,a finite element simulation model was established to calculate the burst pressure of the pipeline with corrosion defects,and its accuracy was verified through hydraulic burst test and by comparison with international criteria.On that basis,the probability that the pipeline may fail was calculated with Monte Carlo simulation(MCS)and by considering the LSFs,and the pipeline s RUL was obtained accordingly.Furthermore,sensitivity analysis was conducted to determine the sensitivity parameters for the corrosion and RUL of the pipeline.The results indicate that the radial corrosion rate,wall thickness and working pressure have a great influence on the failure probability of the pipeline.Thus,corresponding measures should be adopted during the operation process of the pipeline to reduce the corrosion rate and increase the wall thickness,so as to prolong the pipeline s RUL.展开更多
The ordering configurations of a fluid of anisotropic ellipsoids under the confinement of two apposing impenetrable walls are studied by Monte Carlo simulations. The excess adsorption of the fluid on the walls with re...The ordering configurations of a fluid of anisotropic ellipsoids under the confinement of two apposing impenetrable walls are studied by Monte Carlo simulations. The excess adsorption of the fluid on the walls with respect to the aspect ratio has a maximum at the critical aspect ratio of 2.9 in high-density ellipsoid fluids, indicating an orientational ordering in the adjacent region of the walls, which is confirmed by probing into the density configurations and the orientational order parameter in the adjacent region of the walls for varying aspect ratios. In addition, the orientational order parameter in the bulk fluid at the same density is calculated, and it indicates an isotropic state as the bulk density is still below the bulk isotropic-to-nematic transition. Therefore, it can be concluded that the anisotropic ordering near the walls in the ellipsoid fluid that exhibits isotropic in the bulk is induced by the confinement effect of the walls.展开更多
Semi-batch crystallization of 7-amino-desacetoxycephalosporanic acid (7-ADCA) is a complicated process, in which agglomeration occurs together with nucleation and crystal growth. To systematically study such a process...Semi-batch crystallization of 7-amino-desacetoxycephalosporanic acid (7-ADCA) is a complicated process, in which agglomeration occurs together with nucleation and crystal growth. To systematically study such a process, experiments were conducted to estimate the crystallization thermodynamics and kinetics, and then the process was simulated by a numerical method. The application of Monte Carlo concept in the algorithm to describe agglomeration event offers an alternative approach of solving the population balance, the intrinsic simplicity of which allows us to investigate several mechanisms and include several internal coordinates in the analysis. Furthermore, present study may be a valuable paradigm for other semi-batch crystallization processes.展开更多
Single-atom catalysts have been applied in many processes recently.The difference of their kinetic behavior compared to the traditional heterogeneous catalysts has not been extensively discussed yet.Herein a complete ...Single-atom catalysts have been applied in many processes recently.The difference of their kinetic behavior compared to the traditional heterogeneous catalysts has not been extensively discussed yet.Herein a complete catalytic cycle of CH4 combustion assuming to be confined at isolated single sites of the Co3O4(110)surface is computationally compared with that on multi sites.The macroscopic kinetic behaviors of CH4 combustion on Co3O4(110)is systematically and quantitatively compared between those on the single site and multi sites utilizing kinetic Monte Carlo simulations upon the energetic information from the PBE+U calculation and statistic mechanics.The key factors governing the kinetics of CH4 combustion are disclosed for both the catalytic cycles respectively following the single-site and multi-site mechanisms.It is found that cooperation of multi active sites can promote the activity of complete CH4 combustions substantially in comparison to separated single-site catalyst whereas the confinement of active sites could regulate the selectivity of CH4 oxidation.The quantitative understanding of catalytic mechanism paves the way to improve the activity and selectivity for CH4 oxidation.展开更多
Covering a wide range of bulk densities, density profiles for hard-sphere chain fluids (HSCFs) with chain length of 3,4,8,20,32 and 64 confined between two surfaces were obtained by Monte Carlo simulations using exten...Covering a wide range of bulk densities, density profiles for hard-sphere chain fluids (HSCFs) with chain length of 3,4,8,20,32 and 64 confined between two surfaces were obtained by Monte Carlo simulations using extended continuum configurational-bias (ECCB) method. It is shown that the enrichment of beads near surfaces is happened at high densities due to the bulk packing effect, on the contrary, the depletion is revealed at low densities owing to the configurational entropic contribution. Comparisons with those calculated by density functional theory presented by Cai et al. indicate that the agreement between simulations and predictions is good. Compressibility factors of bulk HSCFs calculated using volume fractions at surfaces were also used to test the reliability of various equations of state of HSCFs by different authors.展开更多
基金The US National Science Foundation (No. CMMI-0408390,CMMI-0644552)the American Chemical Society Petroleum Research Foundation(No. PRF-44468-G9 )+2 种基金Chang Jiang Scholars Program,the Fok Ying-Tong Education Foundation (No. 114024 )the Natural Science Foundation of Jiangsu Province(No. SBK200910046 )the Postdoctoral Science Foundation of Jiangsu Province (No.0901005C)
文摘Taking variability and uncertainty involved in performance prediction into account, in order to make the prediction reliable and meaningful, a distribution-based method is developed to predict future PSI. This method, which is based on the AASHTO pavement performance model, treats predictor variables as random variables with certain probability distributions and obtains the distribution of future PSI through the method of Monte-Carlo simulation. A computer program PERFORM using Monte Carlo simulation is developed to implement the numerical computation. Simulation results based on pavement and traffic parameters show that traffic, surface layer material property, and initial pavement performance are the most significant factors affecting pavement performance. Once the distribution of future PSI is determined, statistics such as the mean and the variance of future PSI are readily available.
基金Supported by the National Natural Science Foundation of China (60672104,10675013)the Na-tional Basic Research Program of China ("973"Program)(2006CB705705)+1 种基金the 10th Five-Year Plan of the Ministry of Science and Technology of China(2001BA706B-05)the Joint Research Foundation of Beijing Municipal Commissionof Education~~
文摘A method for designing an X-ray flatness filter for medical electron linac is developed. It is used in the optimization process in the electron beam radiation system. Monte Carlo simulation method is used and two examples of real radiation system optimization processes for China-made medical electron linac are provided: 15 MV X- ray system of BJ-20 linac, and 12 MeV electron system of BJ-14. Results are verified by using the traditional method.
文摘In order to derive the linac photon spectrum accurately both the prior constrained model and the genetic algorithm GA are employed using the measured percentage depth dose PDD data and the Monte Carlo simulated monoenergetic PDDs where two steps are involved.First the spectrum is modeled as a prior analytical function with two parameters αand Ep optimized with the GA.Secondly the linac photon spectrum is modeled as a discretization constrained model optimized with the GA. The solved analytical function in the first step is used to generate initial solutions for the GA’s first run in this step.The method is applied to the Varian iX linear accelerator to derive the energy spectra of its 6 and 15 MV photon beams.The experimental results show that both the reconstructed spectrums and the derived PDDs with the proposed method are in good agreement with those calculated using the Monte Carlo simulation.
文摘We study the influence of ionized impurity scattering on the electron transport in resonant-phonon-assisted terahertz (THz) quantum-cascade lasers (QCLs). We treat the ionized impurity scattering rates within the single subband static screening approximation. We find that the ionized impurity scattering supplies an additional current channel across the device,and affects the electrondistribution in different subbands. We conclude that the ionized impurity scattering should be taken into account in the study of the transport properties of resonant-phonon-assisted THz QCLs.
文摘The electron transport properties in Ge are calculated by full band Monte Carlo technique with anisotropic scattering consideration.The calculation procedures are as follows:the full band structure is calculated by nonlocal empirical pseudopotential approach;the relative value of density of state (DOS) is computed by counting the number of states located in a certain region of the energy;the phonon dispersion curve is obtained from an adiabatic bond charge model;the electron phonon scattering rates are approximated by the nonparabolic model derived from Fermi’s golden rule at low energy region and scaled by DOS at higher energy region;the energy and momentum conservations are employed for choosing the final state after scattering.The validity of this Monte Carlo simulator and the physical models that are used is fully confirmed by comparing the program output to experimental results listed in references.As this Monte Carlo model can accurately reproduce the velocity and energy characteristics of electrons in Ge and the DOS scaled scattering rate can significantly reduce the computational cost for scattering rates,this approach is suitable for device simulation.
基金Supported by Inner Mongolia Natural Science Foundation(200711020112)Innovation Fundation of Inner Mongolia University of Science and Technology (2009NC064)~~
文摘Based on protein-DNA complex crystal structural data in up-to-date Nucleic Acid Database,the related parameters of DNA Kinetic Structure were investigated by Monte-Carlo Multiple Integrals on the base of modified DNA structure statistical mechanical model,and time complexity and precision were analyzed on the calculated results.
文摘After the trajectory simulation model of rudder control rocket with six degrees of freedom is established by Matlab/ Simulink, the simulated targeting of rudder control rocket with rudder angle error and starting control moment error is carried out respectively by means of Monte Carlo method and the distribution of impact points of rudder control rocket is counted from all the successful subsamples. In the case of adding interference errors associated with rudder angle error and starting time error, the simulation analysis of impact point dispersion is done and its lateral and longitudinal correction abilities at different targeting angles are simulated to identify the effects of these factors on characteristics and control precision of the rudder control rocket, which provides the relevant reference for high-precision design of rudder control system.
基金This work was supported by the National Natural Science Foundation of China (No.11205002). Chuansheng Shen was also supported by the Key Scientific Research Fund of Anhui Provincial Education Department (No.KJ2012A189).
文摘We develop a coarse grained (CG) approach for efficiently simulating calcium dynamics in the endoplasmic reticulum membrane based on a fine stochastic lattice gas model. By grouping neighboring microscopic sites together into CG cells and deriving CG reaction rates using local mean field approximation, we perform CG kinetic Monte Carlo (kMC) simulations and find the results of CG-kMC simulations are in excellent agreement with that of the microscopic ones. Strikingly, there is an appropriate range of coarse proportion rn, corresponding to the minimal deviation of the phase transition point compared to the microscopic one. For fixed m, the critical point increases monotonously as the system size increases, especially, there exists scaling law between the deviations of the phase transition point and the system size. Moreover, the CG approach provides significantly faster Monte Carlo simulations which are easy to implement and are directly related to the microscopics, so that one can study the system size effects at the cost of reasonable computational time.
基金Project(2018YFC1505401)supported by the National Key R&D Program of ChinaProject(41702310)supported by the National Natural Science Foundation of China+1 种基金Project(SKLGP2017K014)supported by the Foundation of State Key Laboratory of Geohazard Prevention and Geo-environment Protection,ChinaProject(2018JJ3644)supported by the Natural Science Foundation of Hunan Province,China
文摘We proposed an enhanced image binarization method.The proposed solution incorporates Monte-Carlo simulation into the local thresholding method to address the essential issues with respect to complex background,spatially-changed illumination,and uncertainties of block size in traditional method.The proposed method first partitions the image into square blocks that reflect local characteristics of the image.After image partitioning,each block is binarized using Otsu’s thresholding method.To minimize the influence of the block size and the boundary effect,we incorporate Monte-Carlo simulation into the binarization algorithm.Iterative calculation with varying block sizes during Monte-Carlo simulation generates a probability map,which illustrates the probability of each pixel classified as foreground.By setting a probability threshold,and separating foreground and background of the source image,the final binary image can be obtained.The described method has been tested by benchmark tests.Results demonstrate that the proposed method performs well in dealing with the complex background and illumination condition.
文摘The conduct mechanism of the doped polymer is considered. In an asymmetrysystem composed of high polymer and doping conductive matte, chain or congeries framework will beformed between the conductive particles to improve the conductance characteristic. In thisprocession, the conductive particles interact to each other. In this paper, we describe theconductance of the doped polymer by Monte Carlo method. The results accord with the experimentsquite well. It can be concluded that there is an evident change of doped polymer from nonconductorto metal.
文摘Probabilistic analysis is a rational approach for engineering design because it provides more insight than traditional deterministic analysis. Probabilistic evaluation on seismic stability of three dimensional (3D) slopes is studied in this paper. The slope safety factor is computed by combining the kinematic approach of limit analysis using a three-dimensional rotational failure mechanism with the pseudo-dynamic approach. The variability of input parameters, including six pseudo-dynamic parameters and two soil shear strength parameters, are taken into account by means of Monte-Carlo Simulations (MCS) method. The influences of pseudo-dynamic input variables on the computed failure probabilities are investigated and discussed. It is shown that the obtained failure probabilities increase with the pseudo-dynamic input variables and the pseudo-dynamic approach gives more conservative failure probability estimates compared with the pseudo-static approach.
文摘Monte Carlo simulation was applied to Assembly Success Bate (ASK) analyses. ASR of two peg-in-hole robot assemblies was used as an example by taking component parts' sizes, manufacturing tolerances and robot repeatability into account. A statistic arithmetic expression was proposed and deduced in this paper, which offers an alternative method of estimating the accuracy of ASR, without having to repeat the simulations. This statistic method also helps to choose a suitable sample size, if error reduction is desired. Monte Carlo simulation results demonstrated the feasibility of the method.
文摘By employing dynamic Monte Carlo simulations, we investigate a coil-to-toroid transition of self-attractive semiflexible polymers and the spatial distributions of nanoparticles in self- attractive semiflexible polymer/nanoparticle composites. The conformation of self-attractive semiflexible polymers depends on bending energy and self-attractive interactions between monomers in polymer chains. A three-stage process of toroid formation for self-attractive semiflexible chains is shown: several isolated toroids, a loose toroid structure, and a compact toroid structure. Utilizing the compact toroid conformations of self-attractive semiflexible chains, we can control effectively the spatial distributions of nanoparticles in self-attractive semiflexible polymer nanocomposites, and an unconventional toroid structure of nanoparti- cles is observed.
基金Supported by Natural Science Foundation of China (No.50379033)Program for New Century Excellent Talents in University.
文摘To mitigate the damages produced by flood discharges of hydropower stations, a three-dimensional numerical model of the aerated water jet restricted by gravity, air resistance and air buoyancy is proposed. Based on theoretical analysis and prototype data, a three-dimensional stochastic model is constructed using Monte Carlo method to evaluate the range of atomization and intensity of rainfall in gorges, which are strongly affected by complex terrain and various wind conditions. The prototype data observed from two hydropower stations are selected in the feedback and verification analysis to verify the proposed model. The result shows that the computational solutions fit the prototype data well. This model can be used to forecast the atomization of a hydropower station that is being designed or constructed.
基金The National Natural Science Foundation of China(No.71671035,72001039)the Open Fund of Hunan Provincial Key Laboratory of Health Maintenance for Mechanical Equipment(No.201901)the Open Fund of Jiangsu Wind Power Engineering Technology Center(No.ZK19-03-03)。
文摘An integrated approach was proposed to evaluate the remaining useful life(RUL)of corroded petroleum pipelines.Two types of failure modes(i.e.,leakage and burst failure)were considered,and the corresponding limit state functions(LSFs)were established with the structural reliability theory.A power-law function was applied to model the growth of corrosion defects,and the effect of external environmental factors on the growth of the pipeline s defect was considered.Moreover,the result was compared with the commonly used linear growth model.After that,a finite element simulation model was established to calculate the burst pressure of the pipeline with corrosion defects,and its accuracy was verified through hydraulic burst test and by comparison with international criteria.On that basis,the probability that the pipeline may fail was calculated with Monte Carlo simulation(MCS)and by considering the LSFs,and the pipeline s RUL was obtained accordingly.Furthermore,sensitivity analysis was conducted to determine the sensitivity parameters for the corrosion and RUL of the pipeline.The results indicate that the radial corrosion rate,wall thickness and working pressure have a great influence on the failure probability of the pipeline.Thus,corresponding measures should be adopted during the operation process of the pipeline to reduce the corrosion rate and increase the wall thickness,so as to prolong the pipeline s RUL.
文摘The ordering configurations of a fluid of anisotropic ellipsoids under the confinement of two apposing impenetrable walls are studied by Monte Carlo simulations. The excess adsorption of the fluid on the walls with respect to the aspect ratio has a maximum at the critical aspect ratio of 2.9 in high-density ellipsoid fluids, indicating an orientational ordering in the adjacent region of the walls, which is confirmed by probing into the density configurations and the orientational order parameter in the adjacent region of the walls for varying aspect ratios. In addition, the orientational order parameter in the bulk fluid at the same density is calculated, and it indicates an isotropic state as the bulk density is still below the bulk isotropic-to-nematic transition. Therefore, it can be concluded that the anisotropic ordering near the walls in the ellipsoid fluid that exhibits isotropic in the bulk is induced by the confinement effect of the walls.
文摘Semi-batch crystallization of 7-amino-desacetoxycephalosporanic acid (7-ADCA) is a complicated process, in which agglomeration occurs together with nucleation and crystal growth. To systematically study such a process, experiments were conducted to estimate the crystallization thermodynamics and kinetics, and then the process was simulated by a numerical method. The application of Monte Carlo concept in the algorithm to describe agglomeration event offers an alternative approach of solving the population balance, the intrinsic simplicity of which allows us to investigate several mechanisms and include several internal coordinates in the analysis. Furthermore, present study may be a valuable paradigm for other semi-batch crystallization processes.
文摘Single-atom catalysts have been applied in many processes recently.The difference of their kinetic behavior compared to the traditional heterogeneous catalysts has not been extensively discussed yet.Herein a complete catalytic cycle of CH4 combustion assuming to be confined at isolated single sites of the Co3O4(110)surface is computationally compared with that on multi sites.The macroscopic kinetic behaviors of CH4 combustion on Co3O4(110)is systematically and quantitatively compared between those on the single site and multi sites utilizing kinetic Monte Carlo simulations upon the energetic information from the PBE+U calculation and statistic mechanics.The key factors governing the kinetics of CH4 combustion are disclosed for both the catalytic cycles respectively following the single-site and multi-site mechanisms.It is found that cooperation of multi active sites can promote the activity of complete CH4 combustions substantially in comparison to separated single-site catalyst whereas the confinement of active sites could regulate the selectivity of CH4 oxidation.The quantitative understanding of catalytic mechanism paves the way to improve the activity and selectivity for CH4 oxidation.
基金Supported by the National Science Foundation of China (No. 29736170, No. 20025618) and the Doctoral Research Foundation by Ministry of Education of China (No. 1999025103). Additional support provided by the Visiting Researcher Foundation of University La
文摘Covering a wide range of bulk densities, density profiles for hard-sphere chain fluids (HSCFs) with chain length of 3,4,8,20,32 and 64 confined between two surfaces were obtained by Monte Carlo simulations using extended continuum configurational-bias (ECCB) method. It is shown that the enrichment of beads near surfaces is happened at high densities due to the bulk packing effect, on the contrary, the depletion is revealed at low densities owing to the configurational entropic contribution. Comparisons with those calculated by density functional theory presented by Cai et al. indicate that the agreement between simulations and predictions is good. Compressibility factors of bulk HSCFs calculated using volume fractions at surfaces were also used to test the reliability of various equations of state of HSCFs by different authors.