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Kinetic Monte Carlo simulations of plasma-surface reactions on heterogeneous surfaces

Daniil Marinov

《化学科学与工程前沿（英文）》 2019年 第13卷 第4期   页码 815-822 doi: 10.1007/s11705-019-1837-9

摘要： Reactions of atoms and molecules on chamber walls in contact with low temperature plasmas are important in various technological applications. Plasma-surface interactions are complex and relatively poorly understood. Experiments performed over the last decade by several groups prove that interactions of reactive species with relevant plasma-facing materials are characterized by distributions of adsorption energy and reactivity. In this paper, we develop a kinetic Monte Carlo (KMC) model that can effectively handle chemical kinetics on such heterogenous surfaces. Using this model, we analyse published adsorption-desorption kinetics of chlorine molecules and recombination of oxygen atoms on rotating substrates as a test case for the KMC model.

关键词： plasma-surface interaction     kinetic Monte Carlo     plasma nano technology    

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Simulation model based on Monte Carlo method for traffic assignment in local area road network

Yuchuan DU, Yuanjing GENG, Lijun SUN

《结构与土木工程前沿（英文）》 2009年 第3卷 第2期   页码 195-203 doi: 10.1007/s11709-009-0032-3

摘要： For a local area road network, the available traffic data of traveling are the flow volumes in the key intersections, not the complete OD matrix. Considering the circumstance characteristic and the data availability of a local area road network, a new model for traffic assignment based on Monte Carlo simulation of intersection turning movement is provided in this paper. For good stability in temporal sequence, turning ratio is adopted as the important parameter of this model. The formulation for local area road network assignment problems is proposed on the assumption of random turning behavior. The traffic assignment model based on the Monte Carlo method has been used in traffic analysis for an actual urban road network. The results comparing surveying traffic flow data and determining flow data by the previous model verify the applicability and validity of the proposed methodology.

关键词： traffic assignment     local area road network     turning ratio     Monte Carlo method    

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Monte Carlo simulation of the PEMFC catalyst layer

WANG Hongxing, CAO Pengzhen, WANG Yuxin

《化学科学与工程前沿（英文）》 2007年 第1卷 第2期   页码 146-150 doi: 10.1007/s11705-007-0027-3

摘要： The performance of the polymer electrolyte membrane fuel cell (PEMFC) is greatly controlled by the structure of the catalyst layer. Low catalyst utilization is still a significant obstacle to the commercialization of the PEMFC. In order to get a fundamental understanding of the electrode structure and to find the limiting factor in the low catalyst utilization, it is necessary to develop the mechanical model on the effect of catalyst layer structure on the catalyst utilization and the performance of the PEMFC. In this work, the structure of the catalyst layer is studied based on the lattice model with the Monte Carlo simulation. The model can predict the effects of some catalyst layer components, such as Pt/C catalyst, electrolyte and gas pores, on the utilization of the catalyst and the cell performance. The simulation result shows that the aggregation of conduction grains can greatly affect the degree of catalyst utilization. The better the dispersion of the conduction grains, the larger the total effective area of the catalyst is. To achieve higher utilization, catalyst layer components must be distributed by means of engineered design, which can prevent aggregation.

关键词： catalyst utilization     PEMFC     commercialization     Pt/C catalyst     conduction    

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Monte Carlo simulation of the diffusion-limited aggregating process of particle suspension systems

Jiajing XU, Lin ZHANG, Yongjian TANG, Wei DAI, Wenwen SHAN,

《化学科学与工程前沿（英文）》 2010年 第4卷 第3期   页码 270-274 doi: 10.1007/s11705-009-0273-7

摘要： The aggregating process of particle suspension systems is a very universal phenomena and crucial for various processes both in nature and in industry. In this paper, the aggregating process was simulated with off-lattice diffusion-limited cluster-cluster aggregation (DLCA) Monte Carlo programs. The self-similar fractal structures of aggregates have been clearly demonstrated by the statistical analysis of gyration radius distribution and the existence of a scaling distribution of the reduced cluster size. The fractal dimension determined from the relationship between mass and gyration radius of aggregates was 1.80 or so. The fractal dimension of the aggregates drawn from the radial distribution function and structure factor of a single aggregate is about 1.90–2.10. It was also showed that, along with the increasing of particle volume fraction, the fractal dimension will increase in a nearly square root manner, and the spatial range of the fractal structure appearing becomes narrower. Also, the gelation transition can only occur in a particle suspension system where the particle volume fraction is greater than a critical value.

关键词： cluster-cluster aggregation     distribution function     relationship     process     universal    

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Numerical simulation of the heat flux distribution in a solar cavity receiver

Yueshe WANG, Xunwei DONG, Jinjia WEI, Hui JIN

《能源前沿（英文）》 2011年 第5卷 第1期   页码 98-103 doi: 10.1007/s11708-010-0019-8

摘要： In the solar tower power plant, the receiver is one of the main components of efficient concentrating solar collector systems. In the design of the receiver, the heat flux distribution in the cavity should be considered first. In this study, a numerical simulation using the Monte Carlo Method has been conducted on the heat flux distribution in the cavity receiver, which consists of six lateral faces and floor and roof planes, with an aperture of 2.0 m×2.0 m on the front face. The mathematics and physical models of a single solar ray’s launching, reflection, and absorption were proposed. By tracing every solar ray, the distribution of heat flux density in the cavity receiver was obtained. The numerical results show that the solar flux distribution on the absorbing panels is similar to that of CESA-I’s. When the reradiation from walls was considered, the detailed heat flux distributions were issued, in which 49.10% of the total incident energy was absorbed by the central panels, 47.02% by the side panels, and 3.88% was overflowed from the aperture. Regarding the peak heat flux, the value of up to 1196.406 kW/m was obtained in the center of absorbing panels. These results provide necessary data for the structure design of cavity receiver and the local thermal stress analysis for boiling and superheated panels.

关键词： solar cavity receiver     Monte Carlo method     heat flux distribution    

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Soil spatial variability impact on the behavior of a reinforced earth wall

Adam HAMROUNI, Daniel DIAS, Badreddine SBARTAI

《结构与土木工程前沿（英文）》 2020年 第14卷 第2期   页码 518-531 doi: 10.1007/s11709-020-0611-x

摘要： This article presents the soil spatial variability effect on the performance of a reinforced earth wall. The serviceability limit state is considered in the analysis. Both cases of isotropic and anisotropic non-normal random fields are implemented for the soil properties. The Karhunen-Loève expansion method is used for the discretization of the random field. Numerical finite difference models are considered as deterministic models. The Monte Carlo simulation technique is used to obtain the deformation response variability of the reinforced soil retaining wall. The influences of the spatial variability response of the geotechnical system in terms of horizontal facing displacement is presented and discussed. The results obtained show that the spatial variability has an important influence on the facing horizontal displacement as well as on the failure probability.

关键词： reinforced earth wall     geosynthetic     random field     spatial variability     Monte Carlo simulation    

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Numerical simulation and experiment research of radiation performance in a dish solar collector system

Yong SHUAI, Xinlin XIA, Heping TAN

《能源前沿（英文）》 2010年 第4卷 第4期   页码 488-495 doi: 10.1007/s11708-010-0007-z

摘要： The Monte Carlo ray-tracing method is applied and coupled with optical properties to predict the radiation performance of solar concentrator/cavity receiver systems. Several different cavity geometries are compared on the radiation performance. A flux density distribution measurement system for dish parabolic concentrators is developed. The contours of the flux distribution for target placements at different distances from the dish vertex of a solar concentrator are taken by using an indirect method with a Lambert and a charge coupled device (CCD) camera. Further, the measured flux distributions are compared with a Monte Carlo-predicted distribution. The results can be a valuable reference for the design and assemblage of the solar collector system.

关键词： Monte Carlo method     solar energy     radiation performance     cavity receiver    

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uncertainties of recycled aggregate concrete on its global stochastic properties via finite pixel-element MonteCarlo simulation

Qingpeng MENG, Yuching WU, Jianzhuang XIAO

《结构与土木工程前沿（英文）》 2018年 第12卷 第4期   页码 474-489 doi: 10.1007/s11709-017-0442-6

摘要： In this paper, the effect of micro-structural uncertainties of recycled aggregate concrete (RAC) on its global stochastic elastic properties is investigated via finite pixel-element Monte Carlo simulation. Representative RAC models are randomly generated with various distribution of aggregates. Based on homogenization theory, effects of recycled aggregate replacement rate, aggregate volume fraction, the unevenness of old mortar, proportion of old mortar, aggregate size and elastic modulus of aggregates on overall variability of equivalent elastic properties are investigated. Results are in a good agreement with experimental data in literature and finite pixel-element method saves the computation cost. It is indicated that the effect of mesoscopic randomness on global variability of elastic properties is considerable.

关键词： RAC     Monte Carlo analysis     stochastic     finite pixel-element method     homogenization     coefficient of variation    

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Collapse fragility assessment of steel roof framings with force limiting devices under transient wind loading

Linjia BAI, Yunfeng ZHANG

《结构与土木工程前沿（英文）》 2012年 第6卷 第3期   页码 199-209 doi: 10.1007/s11709-012-0168-4

摘要： Steel structural frame is a popular structural form to cover large-span roof space and under high winds. Either part of the roof enclosure or the entire roof structure can be lifted off a building, particularly for low sloped roofs subject to wind-induced suction force. Collapse of roof could cause severe economic loss and poses safety risk to residents in the building. The buckling of members in a steel roof frame structure, which may lead to progressive collapse, may be dynamic in nature. This paper presents a fragility analysis of the collapse of steel roof frame structures under combined static and transient wind loading. Uncertainties associated with wind load change rate and member imperfections are taken into account in this study. A numerical example based on a Steel Joist Institute (SJI) K series joist was used to demonstrate the use of force limiting devices for collapse risk mitigation. For the presented fragility assessment of steel roof collapse, a Monte Carlo method combined with response surface approach was adopted, which greatly reduces the computation time and makes the Monte Carlo simulation feasible for probabilistic collapse analysis of steel roof frame structures.

关键词： collapse     dynamic response     fragility analysis     Monte Carlo simulation     wind load    

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Evaluation of measurement uncertainty of the high-speed variable-slit system based on the Monte Carlo

Yin ZHANG, Jianwei WU, Kunpeng XING, Zhongpu WEN, Jiubin TAN

《机械工程前沿（英文）》 2020年 第15卷 第4期   页码 517-537 doi: 10.1007/s11465-020-0589-z

摘要： This paper presents a dynamic and static error transfer model and uncertainty evaluation method for a high-speed variable-slit system based on a two-dimensional orthogonal double-layer air-floating guide rail structure. The motion accuracy of the scanning blade is affected by both the moving component it is attached to and the moving component of the following blade during high-speed motion. First, an error transfer model of the high-speed variable-slit system is established, and the influence coefficients are calculated for each source of error associated with the accuracy of the blade motion. Then, the maximum range of each error source is determined by simulation and experiment. Finally, the uncertainty of the blade displacement measurement is evaluated using the Monte Carlo method. The proposed model can evaluate the performance of the complex mechanical system and be used to guide the design.

关键词： air-floating guide rail     error transfer model     driving and following structure     dynamic error     uncertainty evaluation     Monte Carlo method    

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Trend detection and stochastic simulation prediction of streamflow at Yingluoxia hydrological station

Chenglong ZHANG,Mo LI,Ping GUO

《农业科学与工程前沿（英文）》 2017年 第4卷 第1期   页码 81-96 doi: 10.15302/J-FASE-2016112

摘要： Investigating long-term variation and prediction of streamflow are critical to regional water resource management and planning. Under the continuous influence of climate change and human activity, the trends of hydrologic time series are nonstationary, and consequently the established methods for hydrological frequency analysis are no longer applicable. Five methods, including the linear regression, nonlinear regression, change point analysis, wavelet analysis and Hilbert-Huang transformation, were first selected to detect and identify the deterministic and stochastic components of streamflow. The results indicated there was a significant long-term increasing trend. To test the applicability of these five methods, a comprehensive weighted index was then used to assess their performance. This index showed that the linear regression was the best method. Secondly, using the normality test for stochastic components separated by the linear regression method, a normal distribution requirement was satisfied. Next, the Monte Carlo stochastic simulation technique was used to simulate these stochastic components with normal distribution, and thus a new ensemble hydrological time series was obtained by combining the corresponding deterministic components. Finally, according to these outcomes, the streamflow at different frequencies in 2020 was predicted.

关键词： Monte Carlo     nonstationary     trend detection     streamflow prediction     decomposition and ensemble     Yingluoxia    

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Optimization of spatial structure designs of control rod using Monte Carlo code RMC

《能源前沿（英文）》 2021年 第15卷 第4期   页码 974-983 doi: 10.1007/s11708-021-0769-5

摘要： Control rod is the most important approach to control reactivity in reactors, which is currently a cluster of pins filled with boron carbide (B4C). In this case, neutrons are captured in the outer region, and thus the inner absorber is inefficient. Moreover, the lifetime of the control rod is challenged due to the high reactivity worth loss resulted from the excessive degradation of B4C in the high flux area. In this work, some control rod designs are proposed with optimized spatial structures including the spatially mixed rod, radially moderated rod, and composite control rod with small-sized pins. The control rod worth and effective absorption cross section of these designs are computed using the Monte Carlo code RMC. A long-time depletion calculation is conducted to evaluate their burnup stability. For the spatially mixed rod, rare-earth absorbers are combined with B4C in spatial structure. Compared with the homogenous B4C rod, mixed designs ensure more sufficient reactivity worth in the lifetime of the reactor. The minimum reactivity loss at the end of the cycle is only 1.8% from the dysprosium titanate rod, while the loss for pure B4C rod is nearly 12%. For the radially moderated design, a doubled neutronic efficiency is achieved when the volume ratio of moderator equals approximately 0.3, while excessive moderating may lead to the failure of control rods. The control rod with small-sized pins processes an enhanced safety performance and saves the investment in absorbers. The rod worth can be further enhanced by introducing small moderator pins, and the reactivity loss caused by the reduction of absorbers is sustainable.

关键词： control rod     optimized spatial structure     neutronic performance     burnup stability    

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A novel methodology for forecasting gas supply reliability of natural gas pipeline systems

Feng CHEN, Changchun WU

《能源前沿（英文）》 2020年 第14卷 第2期   页码 213-223 doi: 10.1007/s11708-020-0672-5

摘要： In this paper, a novel systematic and integrated methodology to assess gas supply reliability is proposed based on the Monte Carlo method, statistical analysis, mathematical-probabilistic analysis, and hydraulic simulation. The method proposed has two stages. In the first stage, typical scenarios are determined. In the second stage, hydraulic simulation is conducted to calculate the flow rate in each typical scenario. The result of the gas pipeline system calculated is the average gas supply reliability in each typical scenario. To verify the feasibility, the method proposed is applied for a real natural gas pipelines network system. The comparison of the results calculated and the actual gas supply reliability based on the filed data in the evaluation period suggests the assessment results of the method proposed agree well with the filed data. Besides, the effect of different components on gas supply reliability is investigated, and the most critical component is identified. For example, the 48th unit is the most critical component for the SH terminal station, while the 119th typical scenario results in the most severe consequence which causes the loss of 175.61×10 m gas when the 119th scenario happens. This paper provides a set of scientific and reasonable gas supply reliability indexes which can evaluate the gas supply reliability from two dimensions of quantity and time.

关键词： natural gas pipeline system     gas supply reliability     evaluation index     Monte Carlo method     hydraulic simulation    

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An integrated optimization and simulation approach for air pollution control under uncertainty in open-pit

Zunaira Asif, Zhi Chen

《环境科学与工程前沿（英文）》 2019年 第13卷 第5期 doi: 10.1007/s11783-019-1156-x

摘要： Air Pollution Control model is developed for open-pit metal mines. Model will aid decision makers to select a cost-effective solution. Open-pit metal mines contribute toward air pollution and without effective control techniques manifests the risk of violation of environmental guidelines. This paper establishes a stochastic approach to conceptualize the air pollution control model to attain a sustainable solution. The model is formulated for decision makers to select the least costly treatment method using linear programming with a defined objective function and multi-constraints. Furthermore, an integrated fuzzy based risk assessment approach is applied to examine uncertainties and evaluate an ambient air quality systematically. The applicability of the optimized model is explored through an open-pit metal mine case study, in North America. This method also incorporates the meteorological data as input to accommodate the local conditions. The uncertainties in the inputs, and predicted concentration are accomplished by probabilistic analysis using Monte Carlo simulation method. The output results are obtained to select the cost-effective pollution control technologies for PM2.5, PM10, NOx, SO2 and greenhouse gases. The risk level is divided into three types (loose, medium and strict) using a triangular fuzzy membership approach based on different environmental guidelines. Fuzzy logic is then used to identify environmental risk through stochastic simulated cumulative distribution functions of pollutant concentration. Thus, an integrated modeling approach can be used as a decision tool for decision makers to select the cost-effective technology to control air pollution.

关键词： Air pollution     Decision analysis     Linear programming     Mining     Optimization     Fuzzy     Monte Carlo    

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pollution sources in rivers using a hydrodynamic diffusion wave model and improved Bayesian-Markov chain MonteCarlo algorithm

《环境科学与工程前沿（英文）》 2023年 第17卷 第7期 doi: 10.1007/s11783-023-1685-1

摘要：

● A hydrodynamic-Bayesian inference model was developed for water pollution tracking.

关键词： Identification of pollution sources     Water quality restoration     Bayesian inference     Hydrodynamic model     Inverse problem    

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标题 作者 时间 类型 操作

Kinetic Monte Carlo simulations of plasma-surface reactions on heterogeneous surfaces

Daniil Marinov

期刊论文

Simulation model based on Monte Carlo method for traffic assignment in local area road network

Yuchuan DU, Yuanjing GENG, Lijun SUN

期刊论文

Monte Carlo simulation of the PEMFC catalyst layer

WANG Hongxing, CAO Pengzhen, WANG Yuxin

期刊论文

Monte Carlo simulation of the diffusion-limited aggregating process of particle suspension systems

Jiajing XU, Lin ZHANG, Yongjian TANG, Wei DAI, Wenwen SHAN,

期刊论文

Numerical simulation of the heat flux distribution in a solar cavity receiver

Yueshe WANG, Xunwei DONG, Jinjia WEI, Hui JIN

期刊论文

Soil spatial variability impact on the behavior of a reinforced earth wall

Adam HAMROUNI, Daniel DIAS, Badreddine SBARTAI

期刊论文

Numerical simulation and experiment research of radiation performance in a dish solar collector system

Yong SHUAI, Xinlin XIA, Heping TAN

期刊论文

uncertainties of recycled aggregate concrete on its global stochastic properties via finite pixel-element MonteCarlo simulation

Qingpeng MENG, Yuching WU, Jianzhuang XIAO

期刊论文

Collapse fragility assessment of steel roof framings with force limiting devices under transient wind loading

Linjia BAI, Yunfeng ZHANG

期刊论文

Evaluation of measurement uncertainty of the high-speed variable-slit system based on the Monte Carlo

Yin ZHANG, Jianwei WU, Kunpeng XING, Zhongpu WEN, Jiubin TAN

期刊论文

Trend detection and stochastic simulation prediction of streamflow at Yingluoxia hydrological station

Chenglong ZHANG,Mo LI,Ping GUO

期刊论文

Optimization of spatial structure designs of control rod using Monte Carlo code RMC

期刊论文

A novel methodology for forecasting gas supply reliability of natural gas pipeline systems

Feng CHEN, Changchun WU

期刊论文

An integrated optimization and simulation approach for air pollution control under uncertainty in open-pit

Zunaira Asif, Zhi Chen

期刊论文

pollution sources in rivers using a hydrodynamic diffusion wave model and improved Bayesian-Markov chain MonteCarlo algorithm

期刊论文