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Integrated numerical simulation of hydraulic fracturing and production in shale gas well considering gas-water two-phase flow
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作者 TANG Huiying LUO Shangui +4 位作者 LIANG Haipeng ZENG Bo ZHANG Liehui ZHAO Yulong SONG Yi 《Petroleum Exploration and Development》 SCIE 2024年第3期684-696,共13页
Based on the displacement discontinuity method and the discrete fracture unified pipe network model,a sequential iterative numerical method was used to build a fracturing-production integrated numerical model of shale... Based on the displacement discontinuity method and the discrete fracture unified pipe network model,a sequential iterative numerical method was used to build a fracturing-production integrated numerical model of shale gas well considering the two-phase flow of gas and water.The model accounts for the influence of natural fractures and matrix properties on the fracturing process and directly applies post-fracturing formation pressure and water saturation distribution to subsequent well shut-in and production simulation,allowing for a more accurate fracturing-production integrated simulation.The results show that the reservoir physical properties have great impacts on fracture propagation,and the reasonable prediction of formation pressure and reservoir fluid distribution after the fracturing is critical to accurately predict the gas and fluid production of the shale gas wells.Compared with the conventional method,the proposed model can more accurately simulate the water and gas production by considering the impact of fracturing on both matrix pressure and water saturation.The established model is applied to the integrated fracturing-production simulation of practical horizontal shale gas wells.The simulation results are in good agreement with the practical production data,thus verifying the accuracy of the model. 展开更多
关键词 shale gas well hydraulic fracturing fracture propagation gas-water two-phase flow fracturing-production integrated numerical simulation
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Simulation Operating System and Integrated Simulation Software
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作者 Xiong GuanglengDepartment of Automation, Tsinghua University, Beijing 100084, China 《Journal of Systems Engineering and Electronics》 SCIE EI CSCD 1991年第2期1-14,共14页
In this paper, a new concept of simulation operating system (SIMOS) is described. A detailed definition of SIMOS is given, and two integrated simulation software (IPSOS and IMSS) are introduced based on SIMOS.
关键词 simulation resources Experimental frame simulation operating system integrated simulation environment.
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Virtual Reality Based Process Integrated Simulation Platform in Refinery:Virtual Refinery and Its Application 被引量:6
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作者 Zhou Zewei Feng Yiping +1 位作者 Rong Gang Wu Yucheng (State Key Laboratory of Industrial Control Technology,Institute of Cyber-Systems and Control,Zhejiang University,Hangzhou 310027,China) 《China Petroleum Processing & Petrochemical Technology》 SCIE CAS 2011年第3期74-84,共11页
With the combination between system simulation and virtual reality,we have established an integrated virtual refinery simulation platform,and analyzed the overall design and principal architecture.This paper introduce... With the combination between system simulation and virtual reality,we have established an integrated virtual refinery simulation platform,and analyzed the overall design and principal architecture.This paper introduces a simulation algorithm about a refinery based on virtual reality,and explains how the algorithm can be applied to the virtual refinery integrated simulation platform in detail.The virtual refinery simulation platform,which consists of a three-dimensional scene system,an integrated database system and a dynamic-static simulation system,has many applications,such as dynamic-static simulation of key process unit used as process control and oil tank blending simulation for scheduling.With the visualization and human-computer interaction for acquiring production and process data,this platform can provide effective supports on staff training related with monitoring,control and operation in refinery.Virtual refinery can also be web published through the internet and it is helpful for the distance training and education. 展开更多
关键词 virtual refinery petrochemical enterprise process integrated simulation information representation intelligent manufacturing systems
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Quick System-Level DDR3 Signal Integrity Simulation Research 被引量:2
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作者 Run-Jing Zhou Yuan-Yuan Hao Jin-Song Hu 《Journal of Electronic Science and Technology》 CAS 2013年第3期286-290,共5页
---Double data rate synchronous dynamic random access memory (DDR3) has become one of the most mainstream applications in current server and computer systems. In order to quickly set up a system-level signal integri... ---Double data rate synchronous dynamic random access memory (DDR3) has become one of the most mainstream applications in current server and computer systems. In order to quickly set up a system-level signal integrity (SI) simulation flow for the DDR3 interface, two system-level SI simulation methodologies, which are board-level S-parameter extraction in the frequency-domain and system-level simulation assumptions in the time domain, are introduced in this paper. By comparing the flow of Speed2000 and PowerSI/Hspice, PowerSI is chosen for the printed circuit board (PCB) board-level S-parameter extraction, while Tektronix oscilloscope (TDS7404) is used for the DDR3 waveform measurement. The lab measurement shows good agreement between simulation and measurement. The study shows that the combination of PowerSI and Hspice is recommended for quick system-level DDR3 SI simulation. 展开更多
关键词 Index Terms--Double data rate synchronousdynamic random access memory HSPICE PowerSI signal integrity system-level signal integrity simulation.
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Finite Size Effect in Path Integral Monte Carlo Simulations of ~4He Systems
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作者 ZHAO Xing-Wen CHENG Xin-Lu 《Communications in Theoretical Physics》 SCIE CAS CSCD 2008年第10期987-989,共3页
Path integral Monte Carlo (PIMC) simulations are a powerful computational method to study interacting quantum systems at finite temperatures. In this work, PIMC has been applied to study the finite size effect of th... Path integral Monte Carlo (PIMC) simulations are a powerful computational method to study interacting quantum systems at finite temperatures. In this work, PIMC has been applied to study the finite size effect of the simulated systems of ^4He. We determine the energy as a function of temperature at saturated-vapor-pressure (SVP) conditions in the temperature range of T ∈ [1.0 K,4.0 K], and the equation of state (EOS) in the grmmd state For systems consisted of 32, 64 and 128 ^4He atoms, respectively, We find that the energy at SVP is influenced significantly by the size of the simulated system in the temperature range of T ∈ [2.1 K, 3.0 K] and the larger the system is, the better results are obtained in comparison with the experimental values; while the EOS appeared to be unrelated to it. 展开更多
关键词 path integral Monte Carlo simulation finite size effect HELIUM equation of state
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Simulation of CO_2 and sensible/latent heat fluxes exchange between land surface and atmosphere over cropland and grassland in semi-arid region,China 被引量:1
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作者 姜纪峰 延晓冬 +2 位作者 黄耀 郭维栋 刘辉志 《Journal of Forestry Research》 SCIE CAS CSCD 2007年第2期114-118,共5页
A comparison between simulated land surface fluxes and observed eddy covariance (EC) measurements was conducted to validate Integrated Biosphere Simulator (IBIS) at Tongyu field observation station (44°25'N... A comparison between simulated land surface fluxes and observed eddy covariance (EC) measurements was conducted to validate Integrated Biosphere Simulator (IBIS) at Tongyu field observation station (44°25'N, 122°52'E) in Jilin Province, China. Results showed that the IBIS model could reproduce net ecosystem CO2 exchange (NEE), sensible and latent heat fluxes reasonably, as indicated by correlation coefficients exceeding the significant level of 0.05. It was also evident that the NEE and sensible heat fluxes were characterized by diurnal and seasonal variation both in the grassland and the cropland ecosystems, while the latent heat fluxes correlated with evapotranspiration, only took on the diurnal variation during the growing season. Moreover, both sensible heat fluxes and the latent heat fluxes were larger in the cropland ecosystem than that in the degraded grassland ecosystem. This different characteristic was possibly correlated with vegetation growing situation in the two kinds of ecosystems. A close agreement between observation and simulation on NEE, sensible heat fluxes and latent heat flux was obtained both in the degraded grassland and the cropland ecosystems. In addition, the annual NEE in the model was overestimated by 23.21% at the grassland and 27.43% at the cropland, sensible heat flux with corresponding 9.90% and 11.98%, respectively, and the annual latent heat flux was underestimated by 4.63% and 3.48%, respectively. 展开更多
关键词 integrated biosphere simulator (IBIS) CO2 flux Sensible flux Latent heat flux Cropland ecosystem Grassland ecosystem
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Efficiency analysis of numerical integrations for finite element substructure in real-time hybrid simulation 被引量:5
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作者 Wang Jinting Lu Liqiao Zhu Fei 《Earthquake Engineering and Engineering Vibration》 SCIE EI CSCD 2018年第1期73-86,共14页
Finite element(FE) is a powerful tool and has been applied by investigators to real-time hybrid simulations(RTHSs). This study focuses on the computational efficiency, including the computational time and accuracy... Finite element(FE) is a powerful tool and has been applied by investigators to real-time hybrid simulations(RTHSs). This study focuses on the computational efficiency, including the computational time and accuracy, of numerical integrations in solving FE numerical substructure in RTHSs. First, sparse matrix storage schemes are adopted to decrease the computational time of FE numerical substructure. In this way, the task execution time(TET) decreases such that the scale of the numerical substructure model increases. Subsequently, several commonly used explicit numerical integration algorithms, including the central difference method(CDM), the Newmark explicit method, the Chang method and the Gui-λ method, are comprehensively compared to evaluate their computational time in solving FE numerical substructure. CDM is better than the other explicit integration algorithms when the damping matrix is diagonal, while the Gui-λ(λ = 4) method is advantageous when the damping matrix is non-diagonal. Finally, the effect of time delay on the computational accuracy of RTHSs is investigated by simulating structure-foundation systems. Simulation results show that the influences of time delay on the displacement response become obvious with the mass ratio increasing, and delay compensation methods may reduce the relative error of the displacement peak value to less than 5% even under the large time-step and large time delay. 展开更多
关键词 real-time hybrid simulation computational efficiency numerical integration storage optimization time delay
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Calibration of a rule-based intelligent network simulation model 被引量:1
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作者 A. A. Memon M. Meng +1 位作者 Y. D. Wong S. H. Lam 《Journal of Modern Transportation》 2016年第1期48-61,共14页
This paper is focused on calibration of an intelligent network simulation model (INS1M) with reallife transportation network to analyse the INSIM's feasibility in simulating commuters' travel choice behaviour unde... This paper is focused on calibration of an intelligent network simulation model (INS1M) with reallife transportation network to analyse the INSIM's feasibility in simulating commuters' travel choice behaviour under the influence of real-time integrated multimodal traveller information (IMTI). A transportation network model for the central and western areas of Singapore was simulated in PARAMICS and integrated with INSIM expert system by means of an application programming interface to form the INSIM. Upon calibration, INSIM was able to realistically present complicated scenarios in which real-time IMTI was provided to commuters and the network performance measures being recorded. 展开更多
关键词 Traffic simulation integrated travellerinformation. Calibration Mode choice
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Nano-Electronic Simulation Software (NESS): A Novel Open-Source TCAD Simulation Environment
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作者 Cristina Medina-Bailon Tapas Dutta +4 位作者 Fikru Adamu-Lema Ali Rezaei Daniel Nagy Vihar P.Georgiev Asen Asenov 《Journal of Microelectronic Manufacturing》 2020年第4期21-31,共11页
This paper presents the latest status of the open source advanced TCAD simulator called Nano-Electronic Simulation Software(NESS)which is currently under development at the Device Modeling Group of the University of G... This paper presents the latest status of the open source advanced TCAD simulator called Nano-Electronic Simulation Software(NESS)which is currently under development at the Device Modeling Group of the University of Glasgow.NESS is designed with the main aim to provide an open,flexible,and easy to use simulation environment where users are able not only to perform numerical simulations but also to develop and implement new simulation methods and models.Currently,NESS is organized into two main components:the structure generator and a collection of different numerical solvers;which are linked to supporting components such as an effective mass extractor and materials database.This paper gives a brief overview of each of the components by describing their main capabilities,structure,and theory behind each one of them.Moreover,to illustrate the capabilities of each component,here we have given examples considering various device structures,architectures,materials,etc.at multiple simulation conditions.We expect that NESS will prove to be a great tool for both conventional as well as exploratory device research programs and projects. 展开更多
关键词 integrated simulation Environment VARIABILITY DRIFT-DIFFUSION Quantum Correction Kubo-Greenwood Non-Equilibrium Green’s Function
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A modified streamwise body force model of fan with distorted inflow for rapid propulsion-airframe integrated simulation 被引量:2
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作者 Zhiping LI Yafei ZHANG +1 位作者 Tianyu PAN Jian ZHANG 《Chinese Journal of Aeronautics》 SCIE EI CAS CSCD 2023年第12期202-213,共12页
Streamwise Body Force Model(SBFM)could be used to simulate the force of blade on the airflow,resulting in rapid propulsion-airframe integrated simulation.However,when subjected to inlet distortion,the upstream flow fi... Streamwise Body Force Model(SBFM)could be used to simulate the force of blade on the airflow,resulting in rapid propulsion-airframe integrated simulation.However,when subjected to inlet distortion,the upstream flow field of fan stage is redistributed,which causes inaccurate prediction of fan stage performance.As inspired by the upstream influence of compressor,this paper aims to present a modification strategy for SBFM method to predict the compressor performance under circumferential inlet distortion without any knowledge of compressor geometry.Based on the linearized motion equation,the Upstream Influence Model(UIM)is introduced to predict the upstream flow field redistribution.Then the theoretical Mach number at Aerodynamic Interface Plane(AIP)position is calculated and selected to determine the corresponding body force coefficients based on the functional relationship between body force coefficients and Mach number,thus the upstream influence of compressor could be accurately quantified and the Modified Streamwise Body Force Model(MSBFM)could be established.Two studied cases are calculated with different methods and the upstream flow fields are analyzed.The prediction error of MSBFM method for compressor adiabatic efficiency is less than 3%,and the calculation efficiency is improved 20 times under the condition of ensuring computing accuracy.The MSBFM method has the potential for rapid propulsion-airframe integrated simulation. 展开更多
关键词 integrated simulation Streamwisebody force model Circumferential inletdistor-tion Upstream influence model Compressorperformance
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基于多系统集成仿真方法的燃气轮机动态特性仿真研究 被引量:1
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作者 王志涛 关天皓 +2 位作者 骆嘉凡 王静 王柏贺 《风机技术》 2023年第3期77-82,共6页
In order to simulate the actual operation process of gas turbine more accurately,this paper uses multi system integration simulation technology to study the dynamic characteristics of gas turbine.Firstly,considering t... In order to simulate the actual operation process of gas turbine more accurately,this paper uses multi system integration simulation technology to study the dynamic characteristics of gas turbine.Firstly,considering the factors such as variable stator vanes,air extraction,cooling mixing and multiple inertias,a refined model of gas turbine is established.Then,AMESim is used to establish the model of the VSV actuator of the gas turbine,and Flowmaster is used to establish the model of the secondary air system of the gas turbine.Finally,the multi-system integration simulation model of gas turbine is established by using interface technology to study the dynamic characteristics of gas turbine under load mutation.The simulation results show that the established multisystem simulation model of gas turbine can effectively simulate the dynamic operation process of gas turbine under the condition of load mutation,which is of great significance to the simulation research of gas turbine. 展开更多
关键词 Gas Turbine Multi-system Integration simulation Dynamic Characteristic
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Uncertainty analysis for integrated water system simulations using GLUE with different acceptability thresholds 被引量:3
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作者 ZHANG YongYong XIA Jun +5 位作者 SHAO QuanXi LI Lu YEN Haw ZHAI XiaoYan ZHAO TongTieGang LIN KaiRong 《Science China(Technological Sciences)》 SCIE EI CAS CSCD 2021年第8期1791-1804,共14页
Integrated water quantity and quality simulations have become a popular tool in investigations on global water crisis.For integrated and complex models,conventional uncertainty estimations focus on the uncertainties o... Integrated water quantity and quality simulations have become a popular tool in investigations on global water crisis.For integrated and complex models,conventional uncertainty estimations focus on the uncertainties of individual modules,e.g.,module parameters and structures,and do not consider the uncertainties propagated from interconnected modules.Therefore,this study investigated all the uncertainties of integrated water system simulations using the GLUE(i.e.,generalized likelihood uncertainty estimation)method,including uncertainties associated with individual modules,propagated uncertainties associated with interconnected modules,and their combinations.The changes in both acceptability thresholds of GLUE and the uncertainty estimation results were also investigated for different fixed percentages of total number of iterations(100000).Water quantity and quality variables(i.e.,runoff and ammonium nitrogen)were selected for the case study.The results showed that module uncertainty did not affect the runoff simulation performance,but remarkably weakened the water quality responses as the fixed percentage increased during calibration and validation periods.The propagated uncertainty from hydrological modules could not be ignored for water quality simulations,particularly during validation.The combination of module and propagated uncertainties further weakened the water quality simulation performance.The uncertainty intervals became wider owing to an increase in the fixed percentages and introduction of more uncertainty sources.Moreover,the acceptability threshold had a negative nonlinear relationship with the fixed percentage.The fixed percentages(20.0%-30.0%)were proposed as the acceptability thresholds owing to the satisfactory simulation performance and noticeably reduced uncertainty intervals they produced.This study provided methodological foundations for estimating multiple uncertainty sources of integrated water system models. 展开更多
关键词 module uncertainty propagated uncertainty uncertainty combination integrated water system simulations GLUE
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SPICE model of trench-gate MOSFET device
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作者 刘超 张春伟 +1 位作者 刘斯扬 孙伟锋 《Journal of Southeast University(English Edition)》 EI CAS 2016年第4期408-414,共7页
A novel simulation program with an integrated circuit emphasis(SPICE) model developed for trench-gate metal-oxide-semiconductor field-effect transistor(M OSFET)devices is proposed. The drift region resistance was ... A novel simulation program with an integrated circuit emphasis(SPICE) model developed for trench-gate metal-oxide-semiconductor field-effect transistor(M OSFET)devices is proposed. The drift region resistance was modeled according to the physical characteristics and the specific structure of the trench-gate MOSFET device. For the accurate simulation of dynamic characteristics, three important capacitances, gate-to-drain capacitance Cgd, gate-to-source capacitance Cgsand drain-to-source capacitance Cds, were modeled, respectively, in the proposed model. Furthermore,the self-heating effect, temperature effect and breakdown characteristic were taken into account; the self-heating model and breakdown model were built in the proposed model; and the temperature parameters of the model were revised. The proposed model is verified by experimental results, and the errors between measured data and simulation results of the novel model are less than 5%. Therefore, the model can give an accurate description for both the static and dynamic characteristics of the trench-gate MOSFET device. 展开更多
关键词 trench-gate metal-oxide-semiconductor field-effect transistor(MOSFET) simulation program with integrated circuit emphasis(SPICE) model drift region resistance model dynamic model
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基于表面势的增强型p-GaN HEMT器件模型 被引量:1
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作者 葛晨 李胜 +2 位作者 张弛 刘斯扬 孙伟锋 《电子学报》 EI CAS CSCD 北大核心 2022年第5期1227-1233,共7页
为了满足功率电路及系统设计对p-GaN HEMT(High Electron Mobility Transistor)器件模型的需求,本文建立了一套基于表面势计算方法的增强型p-GaN HEMT器件SPICE(Simulation Program with Integrated Circuit Emphasis)模型.根据耗尽型Ga... 为了满足功率电路及系统设计对p-GaN HEMT(High Electron Mobility Transistor)器件模型的需求,本文建立了一套基于表面势计算方法的增强型p-GaN HEMT器件SPICE(Simulation Program with Integrated Circuit Emphasis)模型.根据耗尽型GaN HEMT器件和增强型p-GaN HEMT器件结构的对比,推导出p-GaN栅结构电压解析公式.考虑到p-GaN栅掺杂效应和物理机理,推导出栅电容和栅电流解析公式.同时,与基于表面势的高电子迁移率晶体管高级SPICE模型内核相结合,建立完整的增强型p-GaN HEMT功率器件的SPICE模型.将所建立的SPICE模型与实测结果进行对比验证.结果表明,所建立的模型准确实现了包括转移特性、输出特性、栅电容以及栅电流在内的p-GaN HEMT器件的电学特性.模型仿真数据与实测数据拟合度误差均小于5%.本文所提出的增强型p-GaN HEMT器件模型在进行电路设计时具有重要的应用价值. 展开更多
关键词 增强型 高级simulation Program with integrated Circuit Emphasis模型 p-GaN栅 转移特性 输出特性 栅电容 栅电流
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The influences of model parameters on the characteristics of memristors 被引量:4
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作者 周静 黄达 《Chinese Physics B》 SCIE EI CAS CSCD 2012年第4期576-585,共10页
As the fourth passive circuit component, a memristor is a nonlinear resistor that can "remember" the amount of charge passing through it. The characteristic of "remembering" the charge and non-volatility makes mem... As the fourth passive circuit component, a memristor is a nonlinear resistor that can "remember" the amount of charge passing through it. The characteristic of "remembering" the charge and non-volatility makes memristors great potential candidates in many fields. Nowadays, only a few groups have the ability to fabricate memristors, and most researchers study them by theoretic analysis and simulation. In this paper, we first analyse the theoretical base and characteristics of memristors, then use a simulation program with integrated circuit emphasis as our tool to simulate the theoretical model of memristors and change the parameters in the model to see the influence of each parameter on the characteristics. Our work supplies researchers engaged in memristor-based circuits with advice on how to choose the proper parameters. 展开更多
关键词 MEMRISTOR I-V characteristics simulation program with integrated circuit emphasis
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Optimization and Control of Extractive Distillation with Heat Integration for Separating Benzene/Cyclohexane Mixtures 被引量:3
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作者 Li Lumin Tu Yangqin +2 位作者 Guo Lianjie Sun Lanyi Tian Yuanyu 《China Petroleum Processing & Petrochemical Technology》 SCIE CAS 2016年第4期117-127,共11页
In this work, the extractive distillation with heat integration process is extended to separate the pressure-insensitive benzene-cyclohexane azeotrope by using furfural as the entrainer. The optimal design of extracti... In this work, the extractive distillation with heat integration process is extended to separate the pressure-insensitive benzene-cyclohexane azeotrope by using furfural as the entrainer. The optimal design of extractive distillation process is established to achieve minimum energy requirement using the multi-objective genetic algorithm, and the results show that energy saving for this heat integration process is 15.7%. Finally, the control design is performed to investigate the system's dynamic performance, and three control structures are studied. The pressure-compensated temperature control scheme is proposed based on the first two control structures, and the dynamic responses reveal that the feed disturbances in both flow rate and benzene composition can be mitigated well. 展开更多
关键词 extractive distillation heat integration optimization genetic algorithm dynamic simulation
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An integrated assessment method of urban drainage system:A case study in Shenzhen City,China
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作者 Xin DONG Siyu ZENG +1 位作者 Jining CHEN Dongquan ZHAO 《Frontiers of Environmental Science & Engineering》 SCIE EI CSCD 2008年第2期150-156,共7页
In recent years,the urban drainage system in China is facing the dual pressure of renovation and construction.This requires that the integrated assessment for the planning and operation of the urban drainage system is... In recent years,the urban drainage system in China is facing the dual pressure of renovation and construction.This requires that the integrated assessment for the planning and operation of the urban drainage system is obligatory.To evaluate the urban drainage system,an integrated assessment methodology based on the analytic hierarchy process(AHP),integrated simulation,and fuzzy assessment is established.This method is a multi-criteria decision adding app roach to the assessment of the urban drainage system comprehensively.Through the integration of the Storm Water Management Model(SWMM),a simple wastewater treatment plant model,and a surface water quality model,an integrated modelling system for the urban drainage system is developed and applied as a key tool for assessment.Using the established method,a case study in Shenzhen City has been implemented to evaluate and compare two urban drainage system reno vation plans,the distributed plan and the centralized plan.Because of the particularity of this case study,the established method is not applied entirely.Considering the water environ mental impact,ecological impact,technological feasibility,and economic cost,the integrated performance of the distri buted plan is better.As shown in this case study,the proposed method is found to be both effective and practical. 展开更多
关键词 analytic hierarchy process(AHP) centralized plan distributed plan fuzzy assessment integrated assessment integrated simulation urban drainage system
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An integrated simulation method for PVSS parametric design using multi-objective optimization
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作者 Qing Gao Ying Yang Qian Wang 《Frontiers of Architectural Research》 CSCD 2022年第3期509-526,共18页
An adequate strategy for achieving energy efficiency when designing a photovoltaic shading system(PVSS)shall find an equilibrium between sunlight heat gain and daylight trans-mittances through effective analysis tools... An adequate strategy for achieving energy efficiency when designing a photovoltaic shading system(PVSS)shall find an equilibrium between sunlight heat gain and daylight trans-mittances through effective analysis tools in a building’s early design phases.However,traditional simulation methods are either time-consuming or lacking architectonical thinking.This paper proposes a new method for architects to integrate thermal and daylighting performance by using parametric script modelling and optimize their balance with multi-objective optimization(MOO)algorithm in PVSS design.A case study was conducted to demonstrate the workflow of proposed integrated simulation method in PVSS design,and further compared the results with that of three single-objective optimizations under the same design requirement.The findings show that the integrated framework is a feasible method for PVSS design and can be extended into the design of other advance shading system or building integrated photovoltaic. 展开更多
关键词 integrated simulation PV shading system Parametric design Multi-objective optimization Thermal-daylighting balance
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Modeling hydrogen exchange of proteins by a multiscale method
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作者 Wentao Zhu Wenfei Li Wei Wang 《Chinese Physics B》 SCIE EI CAS CSCD 2021年第7期93-99,共7页
We proposed a practical way for mapping the results of coarse-grained molecular simulations to the observables in hydrogen change experiments.By combining an atomic-interaction based coarse-grained model with an all-a... We proposed a practical way for mapping the results of coarse-grained molecular simulations to the observables in hydrogen change experiments.By combining an atomic-interaction based coarse-grained model with an all-atom structure reconstruction algorithm,we reproduced the experimental hydrogen exchange data with reasonable accuracy using molecular dynamics simulations.We also showed that the coarse-grained model can be further improved by imposing experimental restraints from hydrogen exchange data via an iterative optimization strategy.These results suggest that it is feasible to develop an integrative molecular simulation scheme by incorporating the hydrogen exchange data into the coarse-grained molecular dynamics simulations and therefore help to overcome the accuracy bottleneck of coarse-grained models. 展开更多
关键词 coarse-grained model hydrogen exchange multiscale method PROTEINS integrative molecular simulations
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Characteristics of titanium oxide memristor with coexistence of dopant drift and a tunnel barrier
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作者 田晓波 徐晖 《Chinese Physics B》 SCIE EI CAS CSCD 2014年第6期587-596,共10页
The recent published experimental data of titanium oxide memristor devices which are tested under the same experi- mental conditions exhibit the strange instability and complexity of these devices. Such undesired char... The recent published experimental data of titanium oxide memristor devices which are tested under the same experi- mental conditions exhibit the strange instability and complexity of these devices. Such undesired characteristics preclude the understanding of the device conductive processes and the memristor-based practical applications. The possibility of the coexistence of dopant drift and tunnel barrier conduction in a memristor provides preliminary explanations for the undesired characteristics. However, current research lacks detailed discussion about the coexistence case. In this paper, dopant drift and tunnel barrier-based theories are first analyzed for studying the relations between parameters and physical variables which affect characteristics of mernristors, and then the influences of each parameter change on the conductive behaviors in the single and coexistence cases of the two mechanisms are simulated and discussed respectively. The simulation results provide further explanations of the complex device conduction. Theoretical methods of eliminating or reducing the coex- istence of the two mechanisms are proposed, in order to increase the stability of the device conduction. This work also provides the support for optimizing the fabrications of memristor devices with excellent performance. 展开更多
关键词 titanium oxide memristor simulation program with integrated circuit emphasis dopant drift tun-nel barrier
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