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Anomaly Models of Spatial Structures for Copper-Molybdenum Ore Deposits and their Application 被引量:11
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作者 MA Shengming ZHU Lixin +2 位作者 LIU Chongmin XI Mingjie TANG Shixin 《Acta Geologica Sinica(English Edition)》 SCIE CAS CSCD 2013年第3期843-857,共15页
This paper discusses the enrichment and depletion regularities for porphyry coppermolybdenum ore deposits in different regions and varied deposit genetic types in the same area, taking three porphyry copper-molybdenum... This paper discusses the enrichment and depletion regularities for porphyry coppermolybdenum ore deposits in different regions and varied deposit genetic types in the same area, taking three porphyry copper-molybdenum ore deposits (i.e., the Chengmenshan in Jiangxi, Wunugetushan in Inner Mongolia, Baishantang in Gansu) and two copper deposits in Gansu Province (the Huitongshan skarn deposit and Gongpoquan composite deposit) as case studies. The results show that porphyry Cu-Mo deposits or skarn copper deposits include both enrichment of the ore-forming elements and associated elements, and depletion of some lithophile dispersed elements, rare earth elements (REE) and some major elements. And the depleted elements vary with deposits, having generality and their own features. On a deposit scale, the positive anomalies of enriched elements and negative anomalies of depleted elements follow in a sequence to comprise regular anomaly models of spatial structures. The exploration in the Tongchang deposit in Jiangxi and Huitongshan deposit in Gansu suggests that anomaly models play a key role in the identification of mineral occurrences and deposits compared to one single enriched element anomaly. And the anomaly models exert a critical effect on the optimization of prospecting targets and their potential evaluation. 展开更多
关键词 copper-molybdenum deposits enrichment and depletion anomaly models of spatial structures case studies
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Performance Comparison of Two Meta-Model for the Application to Finite Element Model Updating of Structures 被引量:1
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作者 Yang Liu De-Jun Wang +1 位作者 Jun Ma Yang Li 《Journal of Harbin Institute of Technology(New Series)》 EI CAS 2014年第3期68-78,共11页
To investigate the application of meta-model for finite element( FE) model updating of structures,the performance of two popular meta-model,i. e.,Kriging model and response surface model( RSM),were compared in detail.... To investigate the application of meta-model for finite element( FE) model updating of structures,the performance of two popular meta-model,i. e.,Kriging model and response surface model( RSM),were compared in detail. Firstly,above two kinds of meta-model were introduced briefly. Secondly,some key issues of the application of meta-model to FE model updating of structures were proposed and discussed,and then some advices were presented in order to select a reasonable meta-model for the purpose of updating the FE model of structures. Finally,the procedure of FE model updating based on meta-model was implemented by updating the FE model of a truss bridge model with the measured modal parameters. The results showed that the Kriging model was more proper for FE model updating of complex structures. 展开更多
关键词 finite element model updating of structures META-model kriging model response surface model
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A FUZZY MODEL FOR THE FAILURE OF COMPOSITE STRUCTURES
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作者 潘敬哲 罗祖道 《Applied Mathematics and Mechanics(English Edition)》 SCIE EI 1990年第6期537-542,共6页
In this paper, the fuzzy theory is used to describe the uncertainty in failure definition of composite structures. The concept of structural failure level (SFL) is suggested and a method of evaluation is presented.
关键词 A FUZZY model FOR THE FAILURE OF COMPOSITE structures SFL
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The Impact of Chinese Teachers’ Career Calling on Job Burnout: A Dual Path Model of Career Adaptability and Work Engagement 被引量:1
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作者 Huaruo Chen Wanru Song +3 位作者 Jian Xie Huadi Wang Feifei Zheng Ya Wen 《International Journal of Mental Health Promotion》 2025年第3期379-400,共22页
Objectives:Teachers are facing unprecedented new challenges leading them to face an increasing number of tasks that are not part of their job,as well as having to cope with the additional skills acquisition that comes... Objectives:Teachers are facing unprecedented new challenges leading them to face an increasing number of tasks that are not part of their job,as well as having to cope with the additional skills acquisition that comes with non-traditional forms of teaching and learning,and increased work pressure leading to an increase in the rate of teachers leaving the profession.Therefore,this study aims to explore the mechanism of the career calling on job burnout through career adaptability and work engagement.Methods:This study conducted a cross-sectional survey of 465 primary and secondary school teachers(PSST)in China's Mainland from the perspective of work adjustment and used structural equation modeling(SEM)to examine the mediating roles of career adaptability and work engagement in the relationship between teachers’career calling and job burnout.Results:The results show that PSSTs are above average in career calling,career adaptability,and work engagement,while job burnout is below average.A significant positive or negative correlation exists between career calling,career adaptability,work engagement,and job burnout.The result of path analysis indicates that career adaptability and work engagement exert an indirect influence on the job burnout of PSST through three paths:namely,the independent intermediary role of career adaptability(EV=−0.144),the independent intermediary role of work engagement(EV=0.172)and the chain intermediary role of the two(EV=0.176).Conclusion:This study emphasizes the importance of career adaptability and work engagement in teacher development in regulating career calling and job burnout.Therefore,on the one hand,we think that if managers want to reduce teachers’job burnout,they need to pay more attention to teachers’career adaptability and work engagement,rather than relying solely on teachers’career calling.On the other hand,it is to remind teachers not to rely on their adjustment to adapt to the work,but also to need outside help as much as possible. 展开更多
关键词 Career calling job burnout career adaptability work engagement structural equation model(SEM)
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Evaluation of three-dimensional structure modeling of key enzymes in endogenous catabolism of polyamines
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作者 GUO Baolin XUE Qian +1 位作者 WANG Bing ZHAO Yuan 《化学研究》 2025年第3期268-277,共10页
The acetylpolyamine oxidase(APAO),spermine oxidase(SMO),and spermidine/spermine N1-acetyltransferase(SSAT)are pivotal enzymes in polyamine metabolism,exerting direct influence on polyamine homeostasis regulation.Dysfu... The acetylpolyamine oxidase(APAO),spermine oxidase(SMO),and spermidine/spermine N1-acetyltransferase(SSAT)are pivotal enzymes in polyamine metabolism,exerting direct influence on polyamine homeostasis regulation.Dysfunctions in these enzymes are intricately linked to inflammatory diseases and cancers.Establishing their three-dimensional structures is essential for exploring enzymatic catalytic mechanisms and designing inhibitors at the atomic level.This article primarily assesses the precision of AlphaFold2 and molecular dynamics simulations in determining the three-dimensional structures of these enzymes,utilizing protein conformation rationality assessment,residue correlation matrix,and other techniques.This provides robust models for subsequent polyamine catabolic metabolism calculations and offers valuable insights for modeling proteins that have yet to acquire crystal structures. 展开更多
关键词 AlphaFold2 molecular dynamics simulation polyamine metabolism ENZYME structure modeling
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Porosity prediction based on improved structural modeling deep learning method guided by petrophysical information
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作者 Bo-Cheng Tao Huai-Lai Zhou +3 位作者 Wen-Yue Wu Gan Zhang Bing Liu Xing-Ye Liu 《Petroleum Science》 2025年第6期2325-2338,共14页
Porosity is an important attribute for evaluating the petrophysical properties of reservoirs, and has guiding significance for the exploration and development of oil and gas. The seismic inversion is a key method for ... Porosity is an important attribute for evaluating the petrophysical properties of reservoirs, and has guiding significance for the exploration and development of oil and gas. The seismic inversion is a key method for comprehensively obtaining the porosity. Deep learning methods provide an intelligent approach to suppress the ambiguity of the conventional inversion method. However, under the trace-bytrace inversion strategy, there is a lack of constraints from geological structural information, resulting in poor lateral continuity of prediction results. In addition, the heterogeneity and the sedimentary variability of subsurface media also lead to uncertainty in intelligent prediction. To achieve fine prediction of porosity, we consider the lateral continuity and variability and propose an improved structural modeling deep learning porosity prediction method. First, we combine well data, waveform attributes, and structural information as constraints to model geophysical parameters, constructing a high-quality training dataset with sedimentary facies-controlled significance. Subsequently, we introduce a gated axial attention mechanism to enhance the features of dataset and design a bidirectional closed-loop network system constrained by inversion and forward processes. The constraint coefficient is adaptively adjusted by the petrophysical information contained between the porosity and impedance in the study area. We demonstrate the effectiveness of the adaptive coefficient through numerical experiments.Finally, we compare the performance differences between the proposed method and conventional deep learning methods using data from two study areas. The proposed method achieves better consistency with the logging porosity, demonstrating the superiority of the proposed method. 展开更多
关键词 Porosity prediction Deep learning Improved structural modeling Petrophysical information
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Structural Ore-controlling Model for the Super-large Hadamengou Gold Deposit in Inner Mongolia,China
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作者 WANG Da YANG Biao +8 位作者 XU Daxing LI Xiaoshuang FAN Songhao SU Panyun MA Huchao WANG Guilong WANG Gaotian MA Lei LIU Wencan 《Acta Geologica Sinica(English Edition)》 2025年第2期499-521,共23页
Controversy is ongoing regarding the relationship between ore formation and the structural evolution of the Hadamengou gold deposit.To address this issue,we conducted a comprehensive investigation of mineralization-re... Controversy is ongoing regarding the relationship between ore formation and the structural evolution of the Hadamengou gold deposit.To address this issue,we conducted a comprehensive investigation of mineralization-related structures,geochronology and Fe isotopes.From the perspective of spatial evolution,hydrothermal fluids originating from the Shadegai and Xishadegai plutons have extracted accumulated ore-forming elements from the Wulashan Group(Ar2WL)and then evolved,initiating at Exploration Line 11 and migrating eastwards and westwards along the EW-trending thrust fault system to form orebodies.From the temporal evolution standpoint,the Wulashan Group(Ar_(2)WL)experienced diagenesis(2591.00 Ma to 2204.00 Ma)and metamorphism(2074.00 Ma to 1625.00 Ma)from late Neoarchean to early Paleoproterozoic,when ore-forming materials were initially accumulated;in the early Paleozoic(440.71 Ma to 425.00 Ma),the collision led to the formation of early-stage EW-trending imbricated thrust faults,which established a fundamental structural framework for the orefield and further accumulated ore-forming materials;from the late Paleozoic to the Mesozoic,multiple subsequent episodes of regional tectonic-magmatic-hydrothermal events have superimposed,modified and reactivated the thrust fault system.Notably,the Triassic period,particularly between 245.00 Ma and 217.90 Ma,is considered to be a primary ore-forming stage.In summary,the intricate relationship between ore-formation and structural evolution has been fundamentally elucidated. 展开更多
关键词 Fe isotope GEOCHRONOLOGY thrust fault system structural ore-controlling model Hadamnegou Au deposit
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The Association between Problematic Internet Use,Resilience,and Fatigue in First-Year Medical College Students in China:A Moderated Mediation Model
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作者 Xiumei Chen Xiaobing Lu +6 位作者 Yufu Ning Lifeng Wang Jeffrey H.Gamble Xianhe Chen Xingyong Jiang I-Hua Chen Peijin Lin 《International Journal of Mental Health Promotion》 2025年第1期51-63,共13页
Background:Resilience is crucial for medical college students to thrive in the highly stressful environment of medical education.However,the prevalence of problematic internet use(PIU)in this population may negatively... Background:Resilience is crucial for medical college students to thrive in the highly stressful environment of medical education.However,the prevalence of problematic internet use(PIU)in this population may negatively impact their resilience.This study investigated the influence of problematic online gaming(PG)and problematic social media use(PSMU)on the resilience of medical college students in China.Methods:A sample of 5075 first-year medical college students from four Chinese universities was studied.PG served as the independent variable,resilience as the dependent variable,fatigue as the mediator,and PSMU as the moderator.Structural equation modeling was conducted using LISREL 8.80.Additionally,a moderated mediation model was evaluated using the jAMM module in jamovi 2.6.13.Results:The study’s findings revealed significant negative correlations between resilience and the variables of PG,PSMU,and fatigue.Fatigue mediated the relationship between PG and resilience(B=−0.04,95%CI=[−0.05,−0.03]).PSMU moderated the direct relationship between PG and resilience with the interaction term PG×PSMU significant(B=−0.004,t=−6.501,p<0.001)and the first stage(PG→fatigue)of the mediation with PG×PSMU significant(B=0.055,t=8.351,p<0.001).The detrimental effects of PG on resilience were more pronounced among individuals with lower levels of PSMU.Conclusion:This study concluded that addressing PIU,particularly PG,is essential for fostering resilience in medical college students.While PSMU itself is maladaptive,the underlying social media engagement may serve a protective role through social support in mitigating the adverse effects of PG on resilience. 展开更多
关键词 Problematic internet use problematic online gaming problematic social media use FATIGUE RESILIENCE structural equation modeling conditional mediation
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Factors in Work-Related Musculoskeletal Disorders in Dentists:A Structural Equation Model
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作者 Shunhang Li Jian Li +6 位作者 Xin Xu Yushan Huang Yilin Zhang Xiaoshuang Xu Weizhen Guan Xiaoping Liu Jing Li 《Biomedical and Environmental Sciences》 2025年第5期639-643,共5页
Dentistry is a profession with a high prevalence of work-related musculoskeletal disorders(WMSDs),with symptoms often appearing very early in one’s career[1].WMSDs are conditions affecting the muscles,bones,and nervo... Dentistry is a profession with a high prevalence of work-related musculoskeletal disorders(WMSDs),with symptoms often appearing very early in one’s career[1].WMSDs are conditions affecting the muscles,bones,and nervous system due to occupational factors.In 2002,the International Labor Organization included musculoskeletal diseases in the International List of Occupational Diseases.China’s recently updated Classification and Catalog of Occupational Diseases has introduced two new categories of occupational illnesses,including occupational musculoskeletal disorders.WMSDs significantly impact the health and work of dentists,reducing their quality of life and causing economic losses.These disorders are multifactorial in nature,influenced by personal,psychosocial,biomechanical,and environmental factors.Dentists frequently maintain static or awkward postures during procedures,which leads to musculoskeletal strain and discomfort;additionally,long working hours contribute to psychological stress,further increasing the risk of WMSDs[2]. 展开更多
关键词 DENTISTS occupational factors classification catalog occupational diseases musculoskeletal disorders wmsds awkward postures work related musculoskeletal disorders structural equation model static postures
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Model Reference Variable Structure Autopilot Design for Homing Missile 被引量:1
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作者 宋建梅 《Journal of Beijing Institute of Technology》 EI CAS 2001年第4期364-369,共6页
To design the control system for some homing missile so that the autopilot can transfer guidance command correctly and be robust to disturbances, such as the measurement noises and parameter variation caused by areody... To design the control system for some homing missile so that the autopilot can transfer guidance command correctly and be robust to disturbances, such as the measurement noises and parameter variation caused by areodynamic floating. The model reference adaptive control was combined with the variable structure control to design a model reference variable structure (MRVS) control system whose control structure is simple and can be realized easily. The simulation results indicate that MRVS can complete the task of transferring guidance command and suppress the distrubances effectively. 展开更多
关键词 model reference variable structure variable structure control AUTOPILOT
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Modeling Rice rgMT as a Plant Metallothionein-Like Protein by the Distance Geometry and Homology Methods
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作者 吕暾 刘进元 +1 位作者 张日清 赵南明 《Acta Botanica Sinica》 CSCD 2003年第11期1297-1306,共10页
Rice metallothionein-like protein (rgMT) shows characteristics of a three-section pattern composed of two highly conserved cysteine rich (CR) domains in the terminals and a spacer without cysteine (cys) residues in th... Rice metallothionein-like protein (rgMT) shows characteristics of a three-section pattern composed of two highly conserved cysteine rich (CR) domains in the terminals and a spacer without cysteine (cys) residues in the center of the molecule. In this paper, the two CR domains and the spacer region were modeled by the distance geometry and homology methods separately. For the CR domains, twenty random models were generated for each cys combination based on the constraint conditions of CXC (C represents cys, X represents any amino acid other than cys), and CXXC motifs and a metal-sulfur chelating cluster. Four models for the N-terminal and two for C-terminal CR domain containing metal chelating structures formed by different combinations of cys were selected from 900 possible conformations. The GOR method was used to predict the secondary structure of the spacer region and its model was built by the homology method. After three parts of the protein were modeled, they were connected to form a three-dimensional structure model of rgMT. The whole conformation showed that rgMT could form two independent metal-sulfur chelating structures connected by a spacer peptide, without a structural or energy barrier for them to form two independent metal-chelating clusters just as mammalian metallothionein (MT) proteins. As all plant metallothionein-like (MT-L) proteins have the same primary structural characteristic, two CR domains connected by a spacer region, and many have the same cys arrangement pattern as rgMT, the three-dimensional structure model of rgMT will provide an important reference for the structural study of other plant MT-L proteins. 展开更多
关键词 distance geometry homology method rice metallothionein-like protein structural modeling
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Model Simplification and Parameter Modification for Offshore Platforms Using Experiment Data
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作者 Xu, Bin Tian, Qianli 《China Ocean Engineering》 SCIE EI 1993年第2期157-166,共10页
In this paper, a computation method has been developed so as to compare the finite element method (FEM) with the test results directly. The structure is divided into the 'master' and 'slave' degrees of... In this paper, a computation method has been developed so as to compare the finite element method (FEM) with the test results directly. The structure is divided into the 'master' and 'slave' degrees of freedom. The simplified model can be obtained with modal reduction. Then the design sensitivity analysis of the eigenvalues and eigenvectors has been carried out using the modal frequency and modal shape of the test. A two-story frame structure and a jacket model structure have been calculated. Meanwhile, the modified coefficient, the FEM computational and experimental values have been given. It has been shown that the FEM model modified using the test modal value is efficient. 展开更多
关键词 Degrees of freedom (mechanics) Dynamics Eigenvalues and eigenfunctions Finite element method Mathematical models model structures MODIFICATION Sensitivity analysis
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Analysis on Application of Pragmatic Translation Skill Structure Model in Translation Teaching
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作者 宋俐娟 《疯狂英语(理论版)》 2016年第3期155-156,共2页
As the core content of pragmatic translation teaching research,pragmatic translation skill is closely correlated with translation technique and operation field.Viewed from the current English teaching situation in col... As the core content of pragmatic translation teaching research,pragmatic translation skill is closely correlated with translation technique and operation field.Viewed from the current English teaching situation in colleges and universities,translation skill is not cultivated as an independent language competence.Moreover,its research is insufficient.On account of this,the author first gives an introduction to pragmatic translation skill and pragmatic translation skill structure model in this paper.On this basis,the author also analyzes the application of pragmatic translation skill structure model in translation teaching. 展开更多
关键词 pragmatic translation skill structure model translation teaching APPLICATION
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A Morphologically Structured Model for Mycelial Growth and Secondary Metabolite Formation 被引量:12
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作者 刘刚 徐志南 岑沛霖 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2000年第1期46-51,共6页
A morphologically structured model is proposed to describe the batch fermentation of lovastatin according to the growth kinetics of filamentous microorganisms. Three kinds of hyphae are considered in the model: active... A morphologically structured model is proposed to describe the batch fermentation of lovastatin according to the growth kinetics of filamentous microorganisms. Three kinds of hyphae are considered in the model: actively growing hyphae, non-growing hyphae and deactivated hyphae. Furthermore, actively growing hyphae consist of three morphological compartments: apical compartment which gives rise to hyphal tip extension; subapical compartment which is related to hyphal branching; and hyphal compartment which is only responsible for secondary metabolite formation. The kinetics of mycelial growth mechanism is summarized and applied in modeling lovastatin fermentation. A Michaelis-Menten kinetic model with substrate inhibition is proposed for product formation. As expected, the model simulations fit well with experimental data obtained either from a laboratory scale 10L fer-menter or from a pilot-plant scale fermenter. 展开更多
关键词 LOVASTATIN Aspergillus terreus filamentous microorganism morphologically structured model KINETICS
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Structural Modeling and Aeroelastic Analysis of High-Aspect-Ratio Composite Wings 被引量:9
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作者 赵永辉 胡海岩 《Chinese Journal of Aeronautics》 SCIE EI CAS CSCD 2005年第1期25-30,共6页
A unified structural model for high-aspect-ratio composite wing with arbitrary cross-section is developed. Two types of lay-ups of the composite wing, namely, circumferentially uniform stiffness (CUS) configuration ... A unified structural model for high-aspect-ratio composite wing with arbitrary cross-section is developed. Two types of lay-ups of the composite wing, namely, circumferentially uniform stiffness (CUS) configuration and circumferentially asymmetric stiffness (CAS) configuration, are investigated. The present structural modeling method is validated through ANSYS FEM software for the case of a composite box beam. Then, the case of a single-cell composite wing with NACA0012 airfoil shape is considered. To investigate the aeroelastic problem of high-aspect-ratio composite wings, the linear ONERA aerodynamic model is used to model the unsteady aerodynamic loads under the case of small angle of attack. Finally, flutter speeds of the high-aspect-ratio wing with various composite ply angles are determined by using U-g method. 展开更多
关键词 structural modeling aeroelastic analysis high-aspect-ratio composite wing
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EVOLUTIONARY MODEL OF FREE ECONOMIC ZONES——Different Generations and Structural Features 被引量:10
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作者 MENGGuang-wen 《Chinese Geographical Science》 SCIE CSCD 2005年第2期103-112,共10页
Free economic zone (FEZ) has a long history and plays a more and more important role in the world economy. Most studies, however, focused on the theoretical analysis of benefit and cost as well as the economic role of... Free economic zone (FEZ) has a long history and plays a more and more important role in the world economy. Most studies, however, focused on the theoretical analysis of benefit and cost as well as the economic role of FEZ in the less developed countries and little attention has been paid to the evolution of FEZ. This paper will improve the above-mentioned studies and put forward the structural and spatial evolutionary model of FEZ by analyzing the development of objectives, preferential policy, governance structure, industrial sectors and location of FEZs based on the international economic and political development. FEZs develop towards: 1) more comprehensive and macro objectives, 2) more industry-oriented and multi-preferential policies, 3) more cross-national and combination zones with administrative areas, 4) more technology-intensive and multi-industries, 5) more flexible location and larger spatial dimensions, 6) more rapid evolution and typologies, and 7) more economic integration to the host economy. 展开更多
关键词 free economic zone structural evolutionary model spatial evolution
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New advances in coal structure model 被引量:11
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作者 Qin Zhihong 《International Journal of Mining Science and Technology》 EI CSCD 2018年第4期541-559,共19页
Although human beings have come to understand and utilize coal for a very long history, no theoretical breakthrough in the study of coal structure has been made, which still needs continuous efforts of coal chemical w... Although human beings have come to understand and utilize coal for a very long history, no theoretical breakthrough in the study of coal structure has been made, which still needs continuous efforts of coal chemical workers. Based on the viewpoint of ‘vague/clear', the species classification and accurate analysis on coal were conducted by using the natural clustering all-component separation method. A more systematic and detailed coal embedded structure model theory which is suitable for coal of all ranks was developed from the previous one and a more complete theoretical system about the component and structure of coal was constructed. The whole establishment process of the theory was summarized and some of the main support data and analysis test results, including TEM, AFM, FTIR, GC/MS, MALDI/TOF/MS, DART/MSD, fractal analysis and so on were provided. The coal embedded structure theory fully considers both the identity and the particularity of all-rank coal, reflects the coal component and structure in the full range of coal rank, solves the systematic cognitive problem of coal component and structure on macro and micro level, and provides a valuable and meaningful theoretical approach for the coal processing and conversion technology. 展开更多
关键词 Coal structure Embedded structure model Theory construction All group components separation Coal of all coal ranks
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IFC-based integration tool for supporting information exchange from architectural model to structural model 被引量:5
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作者 刘照球 李云贵 张汉义 《Journal of Central South University》 SCIE EI CAS 2010年第6期1344-1350,共7页
With the purpose of enhancing effective collaboration between architects and structural engineers in the building design field, an integration tool was developed for supporting information exchange from architectural ... With the purpose of enhancing effective collaboration between architects and structural engineers in the building design field, an integration tool was developed for supporting information exchange from architectural model to structural model. The PKPM (Bopomofo acronym, a Chinese building design software) structural model and an industry foundation classes (IFC) data model were adopted and analyzed to design the framework of the integration tool. The technique of mixed program languages (C++ and FORTRAN) was applied to developing the tool software, and the connectivity relationships and intersection nodes between the structural elements were optimized and simplified. A case study was implemented to illustrate the method to use the integration tool for information exchange from IFC-format architectural model to PKPM structural model. The results show that the tool can extract the information of architectural model and form a corresponding structural model. The presented method can help to enhance the modeline efficiency at the structural design phase. 展开更多
关键词 architectural model structural model industry foundation classes informatiOn exchange
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Computational Exploration of Conformations of Glycine-Arginine and a Deduced Model on Global Minimum Configurations of Dipeptides in Gas Phase
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作者 杨闿祎 杨兵 林子敬 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2015年第2期161-167,I0001,共8页
An extensive computational study on the conformations of gaseous dipeptide glycine- arginine, GlyArg, has been performed. A large number of trail structures were generated by systematically sampling the potential ener... An extensive computational study on the conformations of gaseous dipeptide glycine- arginine, GlyArg, has been performed. A large number of trail structures were generated by systematically sampling the potential energy surface (PES) of OlyArg. The trial structures were successively optimized with the methods of PM3, HF/3-21G*, BHandHLYP/6-31G* and BHandHLYP/6-311++G** in order to reliably find the low energy conformations. The eonformational energies were finally determined with the methods of BHandHLYP, cam- B3LYP, B97D, and MP2 using the basis set of 6-311++G(3df,3pd). The results establish firmly that gaseous GlyArg exists primarily in its canonical form, in sharp contrast with ArgGly that adopts the zwitterionic form. Important data such as the rotational constants, dipole moments, vertical ionization energies, temperature distributions and IR spectra of the low energy conformers are represented for the understanding of the future experiments. Moreover, considering the global minima of all amino acids and many dipeptides, combined with the hydrophobicities of amino acids, a model predicting whether the global minimum configuration of a dipeptide is canonical or zwitterionic is developed. 展开更多
关键词 Potential energy surface Amino acid OLIGOPEPTIDE Conformation data IRspectrum Structural model
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Using structure restoration maps to comprehensively identify potential faults and fractures in compressional structures 被引量:5
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作者 欧成华 陈伟 李朝纯 《Journal of Central South University》 SCIE EI CAS CSCD 2016年第3期677-684,共8页
Faults and fractures of multiple scales are frequently induced and generated in compressional structural system. Comprehensive identification of these potential faults and fractures that cannot be distinguished direct... Faults and fractures of multiple scales are frequently induced and generated in compressional structural system. Comprehensive identification of these potential faults and fractures that cannot be distinguished directly from seismic profile of the complex structures is still an unanswered problem. Based on the compressional structural geometry and kinematics theories as well as the structural interpretation from seismic data, a set of techniques is established for the identification of potential faults and fractures in compressional structures. Firstly, three-dimensional(3D) patterns and characteristics of the faults directly interpreted from seismic profile were illustrated by 3D structural model. Then, the unfolding index maps, the principal structural curvature maps, and tectonic stress field maps were obtained from structural restoration. Moreover, potential faults and fractures in compressional structures were quantitatively identified relying on comprehensive analysis of these three maps. Successful identification of the potential faults and fractures in Mishrif limestone formation and in Asmari dolomite formation of Buzurgan anticline in Iraq demonstrates the applicability and reliability of these techniques. 展开更多
关键词 potential fault and fracture comprehensive identification structure restoration maps 3D structural modeling compressional structures
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