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Facilitated Prediction of Micropollutant Degradation via UV-AOPs in Various Waters by Combining Model Simulation and Portable Measurement
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作者 Yanyan Huang Mengkai Li +3 位作者 Zhe Sun Wentao Li James R.Bolton Zhimin Qiang 《Engineering》 SCIE EI CAS CSCD 2024年第6期87-95,共9页
The degradation of micropollutants in water via ultraviolet(UV)-based advanced oxidation processes(AOPs)is strongly dependent on the water matrix.Various reactive radicals(RRs)formed in UV-AOPs have different reaction... The degradation of micropollutants in water via ultraviolet(UV)-based advanced oxidation processes(AOPs)is strongly dependent on the water matrix.Various reactive radicals(RRs)formed in UV-AOPs have different reaction selectivities toward water matrices and degradation efficiencies for target micropollutants.Hence,process selection and optimization are crucial.This study developed a facilitated prediction method for the photon fluence-based rate constant for micropollutant degradation(K′_(p,MP))in various UV-AOPs by combining model simulation with portable measurement.Portable methods for measuring the scavenging capacities of the principal RRs(RRSCs)involved in UV-AOPs(i.e.,HO^(·),SO_(4)^(·-),and Cl^(·))using a mini-fluidic photoreaction system were proposed.The simulation models consisted of photochemical,quantitative structure–activity relationship,and radical concentration steady-state approximation models.The RRSCs were determined in eight test waters,and a higher RRSC was found to be associated with a more complex water matrix.Then,by taking sulfamethazine,caffeine,and carbamazepine as model micropollutants,the k′_(p,MP) values in various UV-AOPs were predicted and further verified experimentally.A lower k′_(p,MP) was found to be associated with a higher RRSC for a stronger RR competition;for example,k′_(p,MP) values of 130.9 and 332.5 m^(2) einstein^(–1),respectively,were obtained for carbamazepine degradation by UV/H_(2)O_(2) in the raw water(RRSC=9.47×10^(4) s^(-1))and sand-filtered effluent(RRSC=2.87×10^(4) s^(-1))of a drinking water treatment plant.The developed method facilitates process selection and optimization for UV-AOPs,which is essential for increasing the efficiency and cost-effectiveness of water treatment. 展开更多
关键词 UV-AOPs Micropollutant degradation Reactive radicals Water matrix Model simulation
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Novel Sum-of-Sinusoids Simulation Channel Modeling for 6G Multiple-Input Multiple-Output Vehicle-to-Everything Communications
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作者 Hao Jiang Hongming Zhang Ting Liu 《China Communications》 SCIE CSCD 2024年第1期242-259,共18页
In this paper,a statistical cluster-based simulation channel model with a finite number of sinusoids is proposed for depicting the multiple-input multiple-output(MIMO)communications in vehicleto-everything(V2X)environ... In this paper,a statistical cluster-based simulation channel model with a finite number of sinusoids is proposed for depicting the multiple-input multiple-output(MIMO)communications in vehicleto-everything(V2X)environments.In the proposed sum-of-sinusoids(SoS)channel model,the waves that emerge from the transmitter undergo line-of-sight(LoS)and non-line-of-sight(NLoS)propagation to the receiver,which makes the model suitable for describing numerous V2X wireless communication scenarios for sixth-generation(6G).We derive expressions for the real and imaginary parts of the complex channel impulse response(CIR),which characterize the physical propagation characteristics of V2X wireless channels.The statistical properties of the real and imaginary parts of the complex CIRs,i.e.,autocorrelation functions(ACFs),Doppler power spectral densities(PSDs),cross-correlation functions(CCFs),and variances of ACFs and CCFs,are derived and discussed.Simulation results are generated and match those predicted by the underlying theory,demonstrating the accuracy of our derivation and analysis.The proposed framework and underlying theory arise as an efficient tool to investigate the statistical properties of 6G MIMO V2X communication systems. 展开更多
关键词 complex CIRs LoS and NLoS propagation components MIMO V2X communication environments SoS simulation channel model statistical properties
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Complex adaptive system theory,agent-based modeling,and simulation in dominant technology formation
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作者 ZHANG Ruihan SUN Bing 《Journal of Systems Engineering and Electronics》 SCIE EI CSCD 2024年第1期130-153,共24页
Dominant technology formation is the key for the hightech industry to“cross the chasm”and gain an established foothold in the market(and hence disrupt the regime).Therefore,a stimulus-response model is proposed to i... Dominant technology formation is the key for the hightech industry to“cross the chasm”and gain an established foothold in the market(and hence disrupt the regime).Therefore,a stimulus-response model is proposed to investigate the dominant technology by exploring its formation process and mechanism.Specifically,based on complex adaptive system theory and the basic stimulus-response model,we use a combination of agent-based modeling and system dynamics modeling to capture the interactions between dominant technology and the socio-technical landscape.The results indicate the following:(i)The dynamic interaction is“stimulus-reaction-selection”,which promotes the dominant technology’s formation.(ii)The dominant technology’s formation can be described as a dynamic process in which the adaptation intensity of technology standards increases continuously until it becomes the leading technology under the dual action of internal and external mechanisms.(iii)The dominant technology’s formation in the high-tech industry is influenced by learning ability,the number of adopting users and adaptability.Therein,a“critical scale”of learning ability exists to promote the formation of leading technology:a large number of adopting users can promote the dominant technology’s formation by influencing the adaptive response of technology standards to the socio-technical landscape and the choice of technology standards by the socio-technical landscape.There is a minimum threshold and a maximum threshold for the role of adaptability in the dominant technology’s formation.(iv)The socio-technical landscape can promote the leading technology’s shaping in the high-tech industry,and different elements have different effects.This study promotes research on the formation mechanism of dominant technology in the high-tech industry,presents new perspectives and methods for researchers,and provides essential enlightenment for managers to formulate technology strategies. 展开更多
关键词 complex adaptive system theory agent-based modeling and simulation dominant technology socio-technical landscape adaptation-choice
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Spatiotemporal evolution and future simulation of land use/land cover in the Turpan-Hami Basin,China
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作者 CHEN Yiyang ZHANG Li +4 位作者 YAN Min WU Yin DONG Yuqi SHAO Wei ZHANG Qinglan 《Journal of Arid Land》 SCIE CSCD 2024年第10期1303-1326,共24页
The Turpan-Hami(Tuha)Basin in Xinjiang Uygur Autonomous Region of China,holds significant strategic importance as a key economic artery of the ancient Silk Road and the Belt and Road Initiative,necessitating a holisti... The Turpan-Hami(Tuha)Basin in Xinjiang Uygur Autonomous Region of China,holds significant strategic importance as a key economic artery of the ancient Silk Road and the Belt and Road Initiative,necessitating a holistic understanding of the spatiotemporal evolution of land use/land cover(LULC)to foster sustainable planning that is tailored to the region's unique resource endowments.However,existing LULC classification methods demonstrate inadequate accuracy,hindering effective regional planning.In this study,we established a two-level LULC classification system(8 primary types and 22 secondary types)for the Tuha Basin.By employing Landsat 5/7/8 imagery at 5-a intervals,we developed the LULC dataset of the Tuha Basin from 1990 to 2020,conducted the accuracy assessment and spatiotemporal evolution analysis,and simulated the future LULC under various scenarios via the Markov-Future Land Use Simulation(Markov-FLUS)model.The results revealed that the average overall accuracy values of our LULC dataset were 0.917 and 0.864 for the primary types and secondary types,respectively.Compared with the seven mainstream LULC products(GlobeLand30,Global 30-meter Land Cover with Fine Classification System(GLC_FCS30),Finer Resolution Observation and Monitoring of Global Land Cover PLUS(FROM_GLC PLUS),ESA Global Land Cover(ESA_LC),Esri Land Cover(ESRI_LC),China Multi-Period Land Use Land Cover Change Remote Sensing Monitoring Dataset(CNLUCC),and China Annual Land Cover Dataset(CLCD))in 2020,our LULC data exhibited dramatically elevated overall accuracy and provided more precise delineations for land features,thereby yielding high-quality data backups for land resource analyses within the basin.In 2020,unused land(78.0%of the study area)and grassland(18.6%)were the dominant LULC types of the basin;although cropland and construction land constituted less than 1.0%of the total area,they played a vital role in arid land development and primarily situated within oases that form the urban cores of the cities of Turpan and Hami.Between 1990 and 2020,cropland and construction land exhibited a rapid expansion,and the total area of water body decreased yet resurging after 2015 due to an increase in areas of reservoir and pond.In future scenario simulations,significant increases in areas of construction land and cropland are anticipated under the business-as-usual scenario,whereas the wetland area will decrease,suggesting the need for ecological attention under this development pathway.In contrast,the economic development scenario underscores the fast-paced expansion of construction land,primarily from the conversion of unused land,highlighting the significant developmental potential of unused land with a slowing increase in cropland.Special attention should thus be directed toward ecological and cropland protection during development.This study provides data supports and policy recommendations for the sustainable development goals of Tuha Basin and other similar arid areas. 展开更多
关键词 land use/land cover(LULC) future simulation manual interpretation Markov-Future Land Use simulation(Markov-FLUS)model Turpan-Hami(Tuha)Basin XINJIANG
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Multi-scenario Simulation of the Impact of Land Use Change on the Ecosystem Service Value in the Suzhou-Wuxi-Changzhou Metropolitan Area,China
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作者 WANG Bin HU Chunguang ZHANG Yushuo 《Chinese Geographical Science》 SCIE CSCD 2024年第1期79-92,共14页
As the most economically developed metropolitan area in China’s Yangtze River Delta,the rapid changing land use patterns of Suzhou-Wuxi-Changzhou(Su-Xi-Chang) metropolitan area have profound impacts on the ecosystem ... As the most economically developed metropolitan area in China’s Yangtze River Delta,the rapid changing land use patterns of Suzhou-Wuxi-Changzhou(Su-Xi-Chang) metropolitan area have profound impacts on the ecosystem service value(ESV).Based on the patterns of land use change and the ESV change in Su-Xi-Chang metropolitan area from 2000 to 2020,we set up four scenarios:natural development scenario,urban development scenario,arable land protection scenario and ecological protection scenario,and simulated the impact of land use changes on the ESV in these scenarios.The results showed that:1) the area of built-up land in the Su-XiChang metropolitan area increased significantly from 2000 to 2020,and the area of other types of land decreased.Arable land underwent the highest transfer-out area,and was primarily converted into built-up land.The total ESV of Su-Xi-Chang metropolitan area increased initially then declined from 2000–2020,and the value of almost all individual ecosystem services decreased.2) Population density,GDP per area,night lighting intensity,and road network density can negatively impact the ESV.3) The total ESV loss under the natural development and urban development scenarios was high,and the expansion of the built-up land and the drastic shrinkage of the arable land contributed to the ESV decline under both scenarios.The total ESV under arable land protection and ecological protection scenarios increases,and therefore these scenarios are suitable for future land use optimization in Su-Xi-Chang.This study could provide a certain reference for land use planning and allocation,and offer guidance for the rational allocation of land resources. 展开更多
关键词 multiple scenarios land use simulation ecosystem service value(ESV) Patch-Generating Land Use simulation(PLUS)model Suzhou-Wuxi-Changzhou(Su-Xi-Chang)metropolitan area
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Multi-scenario Simulation and Spatial-temporal Analysis of LUCC in China's Coastal Zone Based on Coupled SD-FLUS Model
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作者 HOU Xiyong SONG Baiyuan +2 位作者 ZHANG Xueying WANG Xiaoli LI Dong 《Chinese Geographical Science》 SCIE CSCD 2024年第4期579-598,共20页
Increased human activities in China's coastal zone have resulted in the depletion of ecological land resources.Thus,conducting current and future multi-scenario simulation research on land use and land cover chang... Increased human activities in China's coastal zone have resulted in the depletion of ecological land resources.Thus,conducting current and future multi-scenario simulation research on land use and land cover change(LUCC)is crucial for guiding the healthy and sustainable development of coastal zones.System dynamic(SD)-future land use simulation(FLUS)model,a coupled simulation model,was developed to analyze land use dynamics in China's coastal zone.This model encompasses five scenarios,namely,SSP1-RCP2.6(A),SSP2-RCP4.5(B),SSP3-RCP4.5(C),SSP4-RCP4.5(D),and SSP5-RCP8.5(E).The SD model simulates land use demand on an annual basis up to the year 2100.Subsequently,the FLUS model determines the spatial distribution of land use for the near term(2035),medium term(2050),and long term(2100).Results reveal a slowing trend in land use changes in China's coastal zone from 2000–2020.Among these changes,the expansion rate of construction land was the highest and exhibited an annual decrease.By 2100,land use predictions exhibit high accuracy,and notable differences are observed in trends across scenarios.In summary,the expansion of production,living,and ecological spaces toward the sea remains prominent.Scenario A emphasizes reduced land resource dependence,benefiting ecological land protection.Scenario B witnesses an intensified expansion of artificial wetlands.Scenario C sees substantial land needs for living and production,while Scenario D shows coastal forest and grassland shrinkage.Lastly,in Scenario E,the conflict between humans and land intensifies.This study presents pertinent recommendations for the future development,utilization,and management of coastal areas in China.The research contributes valuable scientific support for informed,long-term strategic decision making within coastal regions. 展开更多
关键词 land use and land cover change(LUCC) multi-scenario simulation system dynamic-future land use simulation(SD-FLUS)model SSP-RCP scenarios model coupling China's coastal zone
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Application of Patient Simulators Combined with Internet plus Scenario Simulation Teaching Models on Intravenous Infusion Nursing Education in China
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作者 Ying Wu Yun Chen +5 位作者 Liuyan Zhang Guohua Huang Jinai He Yutong Li Yuzhen Renqing Zhijuan Zhan 《Journal of Biosciences and Medicines》 2024年第1期64-71,共8页
Objective: To explore the effectiveness of applying patient simulators combined with Internet Plus scenario simulation teaching models on intravenous (IV) infusion nursing education, and to provide scientific evidence... Objective: To explore the effectiveness of applying patient simulators combined with Internet Plus scenario simulation teaching models on intravenous (IV) infusion nursing education, and to provide scientific evidence for the implementation of advanced teaching models in future nursing education. Methods: Enrolled 60 nurses who took the IV infusion therapy training program in our hospital from January 2022 to December 2023 for research. 30 nurses who were trained in traditional teaching models from January to December 2022 were selected as the control group, and 30 nurses who were trained with simulation-based teaching models with methods including simulated patients, internet, online meetings which can be replayed and scenario simulation, etc. from January to December 2023 were selected as the experimental group. Evaluated the learning outcomes based on the Competency Inventory for Nursing Students (CINS), Problem-Solving Inventory (PSI), comprehensive learning ability, scientific research ability, and proficiency in the theoretical knowledge and practical skills of IV infusion therapy. Nursing quality, the incidence of IV infusion therapy complications and nurse satisfaction with different teaching models were also measured. Results: The scientific research ability, PSI scores, CINS scores, and comprehensive learning ability of the experimental group were better than those of the control group (P 0.05), and their assessment results of practical skills, nursing quality of IV infusion therapy during training, and satisfaction with teaching models were all better than those of the control group with statistical significance (P < 0.05). The incidence of IV infusion therapy complications in the experimental group was lower than that in the control group, indicating statistical significance (P < 0.05). Conclusions: Teaching models based on patient simulators combined with Internet Plus scenario simulation enable nursing students to learn more directly and practice at any time and in any place, and can improve their proficiency in IV infusion theoretical knowledge and skills (e.g. PICC catheterization), core competencies, problem-solving ability, comprehensive learning ability, scientific research ability and the ability to deal with complicated cases. Also, it helps provide high-quality nursing education, improve the nursing quality of IV therapy, reduce the incidence of related complications, and ensure the safety of patients with IV therapy. 展开更多
关键词 Specialty of Intravenous Infusion Therapy Nursing Education Patient Simulators Internet Plus Scenario simulation Teaching Model
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Application of Modelica Based Multi- Domain Modeling and Simulation for Gravity-1
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作者 ZHANG Chi BU Xiangwei +3 位作者 XU Lijie WU Kao HOU Shiyuan XU Guoguang 《Aerospace China》 2024年第1期47-55,共9页
In the R&D phase of Gravity-1(YL-1), a multi-domain modeling and simulation technology based on Modelica language was introduced, which was a recent attempt in the practice of modeling and simulation method for la... In the R&D phase of Gravity-1(YL-1), a multi-domain modeling and simulation technology based on Modelica language was introduced, which was a recent attempt in the practice of modeling and simulation method for launch vehicles in China. It realizes a complex coupling model within a unified model for different domains, so that technologists can work on one model. It ensured the success of YL-1 first launch mission, supports rapid iteration, full validation, and tight design collaboration. 展开更多
关键词 MODELICA Gravity-1 simulation modeling launch vehicle model
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Integrating AnyLogic Simulation in Emergency Evacuation Management for Enhanced Security
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作者 Lina Liu Songyan Liu Xu Gong 《Journal of Electronic Research and Application》 2024年第3期213-220,共8页
This study introduces an innovative approach by integrating AnyLogic simulation into emergency evacuation strategies to enhance security protocols.The research focuses on leveraging advanced computational models to si... This study introduces an innovative approach by integrating AnyLogic simulation into emergency evacuation strategies to enhance security protocols.The research focuses on leveraging advanced computational models to simulate and optimize evacuation scenarios in various settings,including public venues,residential areas,and urban environments.By integrating real-world data and behavioral models,the simulation accurately represents human movements,decision-making processes,and traffic flow dynamics during evacuation scenarios.The study evaluates the effectiveness of various evacuation strategies,including route planning,crowd behavior,and emergency response coordination,using a scenario-driven approach within the AnyLogic simulation environment.Furthermore,this research contributes to the establishment of optimized emergency response protocols by systematically evaluating and refining evacuation plans.The research frameworks mentioned in the research imply the efficient use of the AnyLogic simulation model to be used in different sectors and fields to enhance the strategies for saving lives and implementing an efficient evacuation management system. 展开更多
关键词 AnyLogic simulation model Evacuation management Security system simulation model
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Refinement of Adaptive Dynamical Simulation of Quantum Mechanical Double Slit Interference Phenomenon
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作者 Tadashi Ando Andrei Khrennikov Ichiro Yamato 《Journal of Modern Physics》 2024年第3期239-249,共11页
We applied adaptive dynamics to double slit interference phenomenon using particle model and obtained partial successful results in our previous report. The patterns qualitatively corresponded well with experiments. S... We applied adaptive dynamics to double slit interference phenomenon using particle model and obtained partial successful results in our previous report. The patterns qualitatively corresponded well with experiments. Several properties such as concave single slit pattern and large influence of slight displacement of the emission position were different from the experimental results. In this study we tried other slit conditions and obtained consistent patterns with experiments. We do not claim that the adaptive dynamics is the principle of quantum mechanics, but the present results support the probability of adaptive dynamics as the candidate of the basis of quantum mechanics. We discuss the advantages of the adaptive dynamical view for foundations of quantum mechanics. 展开更多
关键词 Double Slit Interference Adaptive Dynamics Quantum Mechanics Particle Model simulation
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Simulation Modelling Study of Self-Assembled Nanoparticle Coatings for Retinal Implants 被引量:1
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作者 TomasMaul Andrzej Bargiela +2 位作者 Yuying Yan Nan Gao Alexander Foss 《Journal of Bionic Engineering》 SCIE EI CSCD 2013年第1期65-76,共12页
The electrode resolution of current retinal prostheses is still far from matching the densities of retinal neurons. Decreasing electrode diameter increases impedance levels thus deterring effective stimulation of neur... The electrode resolution of current retinal prostheses is still far from matching the densities of retinal neurons. Decreasing electrode diameter increases impedance levels thus deterring effective stimulation of neurons. One solution is to increase the surface roughness of electrodes, which can be done via nanoparticle coatings. This paper explores a Lattice Gas Model of the drying-mediated self-assembly of nanoparticle mixtures. The model includes representations for different types of nanoparti- cles, solvent, vapour, substrate and the energetic relationships between these elements. The dynamical aspect of the model is determined by energy minimization, stochastic fluctuations and physical constraints. The model attempts to unravel the rela- tionships between different experimental conditions (e.g. evaporation rate, substrate characteristics and solvent viscosity) and the surface roughness of resulting assemblies. Some of the main results include the facts that the assemblies formed by nanoparticles of different sizes can boost roughness in specific circumstances and that the optimized assemblies can exhibit walled or stalagmite structures. This study provides a set of simulation modelling experiments that if confirmed in the laboratory may result in new and useful materials. 展开更多
关键词 nanoparticle assemblies simulation modelling Lattice Gas Models retinal prostheses
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A Guide to Population Modelling for Simulation 被引量:2
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作者 Leif Gustafsson Mikael Sternad 《Open Journal of Modelling and Simulation》 2016年第2期55-92,共38页
This paper outlines the fundamentals of a consistent theory of numerical modelling of a population system under study. The focus is on the systematic work to construct an executable simulation model. There are six fun... This paper outlines the fundamentals of a consistent theory of numerical modelling of a population system under study. The focus is on the systematic work to construct an executable simulation model. There are six fundamental choices of model category and model constituents to make. These choices have a profound impact on how the model is structured, what can be studied, possible introduction of bias, lucidity and comprehensibility, size, expandability, performance of the model, required information about the system studied and its range of validity. The first choice concerns a discrete versus a continuous description of the population system under study—a choice that leads to different model categories. The second choice is the model representation (based on agents, entities, compartments or situations) used to describe the properties and behaviours of the objects in the studied population. Third, incomplete information about structure, transitions, signals, initial conditions or parameter values in the system under study must be addressed by alternative structures and statistical means. Fourth, the purpose of the study must be explicitly formulated in terms of the quantities used in the model. Fifth, irrespective of the choice of representation, there are three possible types of time handling: Event Scheduling, Time Slicing or Micro Time Slicing. Sixth, start and termination criteria for the simulation must be stated. The termination can be at a fixed end time or determined by a logical condition. Population models can thereby be classified within a unified framework, and population models of one type can be translated into another type in a consistent way. Understanding the pros and cons for different choices of model category, representation, time handling etc. will help the modeller to select the most appropriate type of model for a given purpose and population system under study. By understanding the rules for consistent population modelling, an appropriate model can be created in a systematic way and a number of pitfalls can be avoided. 展开更多
关键词 Population Model simulation Methodology simulation modelling Theory of simulation
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Multiscale modelling and simulation of single crystal superalloy turbine blade casting during directional solidification process 被引量:2
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作者 Xu Qingyan Zhang Hang Liu Baicheng 《China Foundry》 SCIE CAS 2014年第4期268-276,共9页
As the key parts of an aero-engine,single crystal(SX)superalloy turbine blades have been the focus of much attention.However,casting defects often occur during the manufacturing process of the SX turbine blades.Modeli... As the key parts of an aero-engine,single crystal(SX)superalloy turbine blades have been the focus of much attention.However,casting defects often occur during the manufacturing process of the SX turbine blades.Modeling and simulation technology can help to optimize the manufacturing process of SX blades.Multiscale coupled models were proposed and used to simulate the physical phenomena occurring during the directional solidification(DS)process.Coupled with heat transfer(macroscale)and grain growth(meso-scale),3D dendritic grain growth was calculated to show the competitive grain growth at micro-scale.SX grain selection behavior was studied by the simulation and experiments.The results show that the geometrical structure and technical parameters had strong influences on the grain selection effectiveness.Based on the coupled models,heat transfer,grain growth and microstructure evolution of a complex hollow SX blade were simulated.Both the simulated and experimental results show that the stray grain occurred at the platform of the SX blade when a constant withdrawal rate was used in manufacturing process.In order to avoid the formation of the stray crystal,the multi-scale coupled models and the withdrawal rate optimized technique were applied to the same SX turbine blade.The modeling results indicated that the optimized variable withdrawal rate can achieve SX blade castings with no stray grains,which was also proved by the experiments. 展开更多
关键词 directional solidification single crystal superalloy turbine blade casting grain selection modeling and simulation
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Glutathione Peroxidase Revisited—Simulation of the Catalytic Cycle by Computer-Assisted Molecular Modelling 被引量:6
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作者 K. -D. AUMANN N. BEDORF +3 位作者 R. BRIGELIUS-FLOHED D. SCHOMBURG AND L. FLOHE(Gesellschaft fur Biotechnologische Forschung mbH (GBF) Mascheroder Weg 1, D-38124 Braunschweig, Germany Deutsches Institut fur Ernahrungsforschung (DIfE) Arthur-Scheunert-Allee 114 《Biomedical and Environmental Sciences》 SCIE CAS CSCD 1997年第2期136-155,共20页
Glutathione peroxidase, the first example of selenoproteins identified in mammals, was subjected to force field calculations and molecular dynamics in order to enable a clearer comprehension of enzymatic selenium cata... Glutathione peroxidase, the first example of selenoproteins identified in mammals, was subjected to force field calculations and molecular dynamics in order to enable a clearer comprehension of enzymatic selenium catalysis. Starting from the established X-ray structure of bovine GPX, all kinetically defined intermediates and enzyme substrate complexes were modelled. The models thus obtained support the hypothesis that the essential steps of the catalysis are three distinct redox changes of the active site selenium which, in the ground state, presents itself at the surface of selenoperoxidases as the center of a characteristic triad built by selenocysteine, glutarnine and tryptophan. In GPX, four arginine residues and a lysine residue provide an electrostatic architecture which, in each reductive step, directs the donor substrate GSH towards the catalytic center in such a way that 1ts sulfhydryl group must react with the selenium moiety. To this end, different equally efficient modes of substrate binding appear possible. The models are consistent with substrate specificity data, kinetic pattern and other functional characteristics of the enzyme. Comparison of molecular models of GPX with those of other members of the GPX superfamily reveals that the cosubstrate binding mechanisrns are unique for the classical type of cytosolic glutathione peroxidases but cannot operate e. g. in plasma GPX and phospholipid hydroperoxide GPX. The structural differences between the selenoperoxidases, shown to be relevant to their specificities, are discussed in terms of functional diversification within the GPX superfamily 展开更多
关键词 GPX Glutathione Peroxidase Revisited simulation of the Catalytic Cycle by Computer-Assisted Molecular modelling
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Numerical simulation of materials-oriented ultra-precision diamond cutting:review and outlook 被引量:3
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作者 Liang Zhao Junjie Zhang +3 位作者 Jianguo Zhang Houfu Dai Alexander Hartmaier Tao Sun 《International Journal of Extreme Manufacturing》 SCIE EI CAS CSCD 2023年第2期1-21,共21页
Ultra-precision diamond cutting is a promising machining technique for realizing ultra-smooth surface of different kinds of materials.While fundamental understanding of the impact of workpiece material properties on c... Ultra-precision diamond cutting is a promising machining technique for realizing ultra-smooth surface of different kinds of materials.While fundamental understanding of the impact of workpiece material properties on cutting mechanisms is crucial for promoting the capability of the machining technique,numerical simulation methods at different length and time scales act as important supplements to experimental investigations.In this work,we present a compact review on recent advancements in the numerical simulations of material-oriented diamond cutting,in which representative machining phenomena are systematically summarized and discussed by multiscale simulations such as molecular dynamics simulation and finite element simulation:the anisotropy cutting behavior of polycrystalline material,the thermo-mechanical coupling tool-chip friction states,the synergetic cutting responses of individual phase in composite materials,and the impact of various external energetic fields on cutting processes.In particular,the novel physics-based numerical models,which involve the high precision constitutive law associated with heterogeneous deformation behavior,the thermo-mechanical coupling algorithm associated with tool-chip friction,the configurations of individual phases in line with real microstructural characteristics of composite materials,and the integration of external energetic fields into cutting models,are highlighted.Finally,insights into the future development of advanced numerical simulation techniques for diamond cutting of advanced structured materials are also provided.The aspects reported in this review present guidelines for the numerical simulations of ultra-precision mechanical machining responses for a variety of materials. 展开更多
关键词 diamond cutting ultra-smooth surface material-oriented physics-based simulation model molecular dynamics finite element
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Spatiotemporal Characteristics and Future Scenario Simulation of the Trade-offs and Synergies of Mountain Ecosystem Services: A Case Study of the Dabie Mountains Area, China 被引量:3
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作者 FANG Lin LIU Yanxiao +1 位作者 LI Canfeng CAI Jun 《Chinese Geographical Science》 SCIE CSCD 2023年第1期144-160,共17页
Mountain ecosystems play an essential role in supporting regional sustainable development and improving local ecological environments. However, economic development in mountainous areas has long been lagging, and mult... Mountain ecosystems play an essential role in supporting regional sustainable development and improving local ecological environments. However, economic development in mountainous areas has long been lagging, and multiple conflicts related to resource assurance, ecological protection, and economic development have emerged. An accurate grasp of the current status and evolutionary trends of mountain ecosystems is essential to enhance the overall benefits of ecosystem services and maintain regional ecological security. Based on the In VEST(Integrated Valuation of Ecosystem Services and Trade-offs) model, this study analyzed the spatiotemporal evolution patterns and the trade-offs and synergies among ecosystem services(ES) in the Dabie Mountains Area(DMA) of eastern China. The Markov-PLUS(Patch-generating Land Use Simulation) model was used to conduct a multi-scenario simulation of the area's future development. Water yield(WY) and soil conservation(SC) had overall increasing trends during 2000-2020, carbon storage(CS)decreased overall but slowed with time, and habitat quality(HQ) increased and then decreased. The ecological protection scenario is the best scenario for improving ES in the DMA by 2030;compared to 2020, the total WY would decrease by 3.77 × 10^(8) m^(3), SC would increase by 0.65 × 10^(6) t, CS would increase by 1.33 × 10^(6) t, and HQ would increase by 0.06%. The comprehensive development scenario is the second-most effective scenario for ecological improvement, while the natural development scenario did not have a significant effect. However, as the comprehensive development scenario considers both environmental protection and economic development, which are both vital for the sustainable development of the mountainous areas, this scenario is considered the most suitable path for future development. There are trade-offs between WY, CS, and HQ, while there are synergies between SC, CS, and HQ. Spatially, the DMA's central core district is the main strong synergistic area, the marginal zone is the weak synergistic area, and trade-offs are mainly distributed in the transition zone. 展开更多
关键词 ecosystem services trade-offs InVEST(Integrated Valuation of Ecosystem Services and Trade-offs)model PLUS(Patchgenerating Land Use simulation)model scenario projection Dabie Mountains China
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Simulation Analysis of Flue Gas Waste Heat Utilization Retrofit Based on ORC System 被引量:1
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作者 Liqing Yan Jiang Liu +1 位作者 Guangwei Ying Ning Zhang 《Energy Engineering》 EI 2023年第8期1919-1938,共20页
Recovery of waste heat from boiler flue gas is an effective way to improve energy utilization efficiency.Taking a heating station heating project as an example,the existing heating system of this heating station was a... Recovery of waste heat from boiler flue gas is an effective way to improve energy utilization efficiency.Taking a heating station heating project as an example,the existing heating system of this heating station was analyzed for its underutilized flue gas waste heat and low energy utilization rate.Rankine cycle is an effective waste heat recovery method,and a steam boiler organic Rankine cycle(ORC)cogeneration waste heat utilization method is proposed.The system model simulation is constructed and verified.First,a thermodynamic model was constructed in MATLAB and five suitable work gases were selected to analyze the effects of evaporation temperature and condensation temperature on the network and thermal efficiency of the waste heat cycle power system.Secondly,the ORC model is invoked in TRNSYS to construct the improved cogeneration system,and the rationality of the remaining heat utilization methods is determined by calculating and analyzing the thermal performance,economy,and environmental protection of the improved system.The simulation results show that the system can generate about 552,000 kWh of electricity per year,and improving the energy utilization rate from 0.72 to 0.78. 展开更多
关键词 COGENERATION waste heat recovery organic Rankine cycle simulation model
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Studies on crop growth modelling and simulation models in China
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作者 Wang Shili and Wang FutangChinese Academy of Meteorological Science, SMA , Beijing 100081, China 《Journal of Environmental Sciences》 SCIE EI CAS CSCD 1992年第1期60-65,共6页
There is a close relationship between agricultural production and environmental meteorological conditions. In the study of the correlation between them, the simulation models are paid more attention to the crop growth... There is a close relationship between agricultural production and environmental meteorological conditions. In the study of the correlation between them, the simulation models are paid more attention to the crop growth. In this paper the development of the studies on the crop growth dynamic simulation model in China is briefly reviewed. The relationships between meteorological conditions and each process of crop growth (such as photosynthesis, respiration, accumulation and distribution of assimilation products and growth of leaf area) are studied and simulated basing on the results from field experiments. Preliminary models for rice, wheat, maize and soybean have been developed, and some investigations about modelling methods, procedures and parameters in simulation models are made. 展开更多
关键词 simulation model crop growth modelling.
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Finite Element Simulation of Temperature Variations in Concrete Bridge Girders
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作者 Hongzhi Liu Shasha Wu +1 位作者 Yongjun Zhang Tongxu Hu 《Fluid Dynamics & Materials Processing》 EI 2023年第6期1551-1572,共22页
The internal temperature of cast-in-place concrete bridges undergoes strong variations during the construction as a result of environmental factors.In order to determine precisely such variations,the present study rel... The internal temperature of cast-in-place concrete bridges undergoes strong variations during the construction as a result of environmental factors.In order to determine precisely such variations,the present study relies on the finite element method,used to model the bridge box girder section and simulate the internal temperature distribution during construction.The numerical results display good agreement with measured temperature values.It is shown that when the external temperature is higher,and the internal and external temperature difference is relatively small,the deviation of the fitting line from existing specifications(Chinese specification,American specification,New Zealand specification)is relatively large and vice versa. 展开更多
关键词 Concrete temperature gradient FE model simulation AASHTO and Chinese temperature norm temperature formula exponential monitoring
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Antithetic Power Transformed Random Variables in Computer Simulations: An Error Correction Mechanism
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作者 Dennis Ridley Pierre Ngnepieba 《Journal of Applied Mathematics and Physics》 2023年第6期1707-1727,共21页
A traditional method of Monte Carlo computer simulation is to obtain uniformly distributed random numbers on the interval from zero to one from a linear congruential generator (LCG) or other methods. Random variates c... A traditional method of Monte Carlo computer simulation is to obtain uniformly distributed random numbers on the interval from zero to one from a linear congruential generator (LCG) or other methods. Random variates can then be obtained by the inverse transformation technique applied to random numbers. The random variates can then be used as input to a computer simulation. A response variable is obtained from the simulation results. The response variable may be biased for various reasons. One reason may be the presence of small traces of serial correlation in the random numbers. The purpose of this paper is to introduce an alternative method of response variable acquisition by a power transformation applied to the response variable. The power transformation produces a new variable that is negatively correlated with the response variable. The response variable is then regressed on its power transformation to convert the units of the power transformed variable back to those of the original response variable. A weighted combination of these two variables gives the final estimate. The combined estimate is shown to have negligible bias. The correlations of various antithetic variates obtained from the power transformation are derived and illustrated to provide insights for this research and for future research into this method. 展开更多
关键词 Inverse Correlation Variance Reduction Antithetic Random Variates simulation Model Bias Bias Reduction
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