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Promoting sustainable consumption and circular economy:the intention of Vietnamese youth consumers to purchase products made from recycled plastics
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作者 Hong Thi Thu Nguyen 《Chinese Journal of Population,Resources and Environment》 2024年第2期194-203,共10页
Recycling is viewed as a key component in a circular economy and serves as an ideal solution for promoting sustainability.During the global plastic crisis,plastic recycling practices have been adopted worldwide,leadin... Recycling is viewed as a key component in a circular economy and serves as an ideal solution for promoting sustainability.During the global plastic crisis,plastic recycling practices have been adopted worldwide,leading to the production of various products made from recycled plastics(PRP).Nevertheless,a gap persists between consumption and demand for such products,which is primarily attributed to a lack of comprehension from the consumer perspective.Given the pivotal role consumers play in the adoption of these products,this study explores consumers’intentions to purchase PRP.This is particularly significant in Vietnam,which is an emerging economy aspiring to achieve the objectives of a circular economy and sustainable development.Utilizing an integrated cognitive-emotional framework comprising the Valence Theory and the Norm Activation Model,data from 564 Vietnamese students were gathered and analyzed using structural equation modeling.The results show that awareness of consequences is a major driver of consumer purchase intentions,followed by perceived ease of application and monetary incentives.The results also indicate that health concerns have the strongest effect on purchase intention and in the negative side,meaning that the health-related risk is the primary concern for consumers during the decision-making process.This research holds substantial value for academics and managers,as it aids in the theoretical exploration and the formulation of strategies to improve consumer acceptance of PRP. 展开更多
关键词 Recycled plastics Purchase intention Sustainable consumption Circular economy valence theory Norm activation model
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AHermitian C^(2) Differential Reproducing Kernel Interpolation Meshless Method for the 3D Microstructure-Dependent Static Flexural Analysis of Simply Supported and Functionally Graded Microplates
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作者 Chih-Ping Wu Ruei-Syuan Chang 《Computer Modeling in Engineering & Sciences》 SCIE EI 2024年第10期917-949,共33页
This work develops a Hermitian C^(2) differential reproducing kernel interpolation meshless(DRKIM)method within the consistent couple stress theory(CCST)framework to study the three-dimensional(3D)microstructuredepend... This work develops a Hermitian C^(2) differential reproducing kernel interpolation meshless(DRKIM)method within the consistent couple stress theory(CCST)framework to study the three-dimensional(3D)microstructuredependent static flexural behavior of a functionally graded(FG)microplate subjected to mechanical loads and placed under full simple supports.In the formulation,we select the transverse stress and displacement components and their first-and second-order derivatives as primary variables.Then,we set up the differential reproducing conditions(DRCs)to obtain the shape functions of the Hermitian C^(2) differential reproducing kernel(DRK)interpolant’s derivatives without using direct differentiation.The interpolant’s shape function is combined with a primitive function that possesses Kronecker delta properties and an enrichment function that constituents DRCs.As a result,the primary variables and their first-and second-order derivatives satisfy the nodal interpolation properties.Subsequently,incorporating ourHermitianC^(2)DRKinterpolant intothe strong formof the3DCCST,we develop a DRKIM method to analyze the FG microplate’s 3D microstructure-dependent static flexural behavior.The Hermitian C^(2) DRKIM method is confirmed to be accurate and fast in its convergence rate by comparing the solutions it produces with the relevant 3D solutions available in the literature.Finally,the impact of essential factors on the transverse stresses,in-plane stresses,displacements,and couple stresses that are induced in the loaded microplate is examined.These factors include the length-to-thickness ratio,the material length-scale parameter,and the inhomogeneity index,which appear to be significant. 展开更多
关键词 Consistent/modified couple stress theory differential reproducing kernel methods microplates point collocation methods static flexural 3D microstructure-dependent analysis
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Integrating the valence theory and the norm activation theory to understand consumers’ e-waste recycling intention
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作者 Hong Thi Thu Nguyen 《Chinese Journal of Population,Resources and Environment》 2023年第1期26-36,共11页
Electrical and electronic waste(e-waste)is a growing challenge,matching the widespread boom in the use of information and communication technology.Opposite to an alarming increasing amount of e-waste,a low rate of con... Electrical and electronic waste(e-waste)is a growing challenge,matching the widespread boom in the use of information and communication technology.Opposite to an alarming increasing amount of e-waste,a low rate of consumer engagement in ensuring the proper disposal of such materials intensifies the pressure on the exist‐ing e-waste crisis.To deal with this thorny problem,it is of great interest to grasp consumers’disposal and re‐cycling behavioral intentions.Therefore,this study attempts to understand complementary perspectives around consumers’e-waste recycling intention based on the integration of the valence theory and the norm activation theory.Four data mining models using classification and prediction-based algorithms,namely Chi squared automatic interaction detector(CHAID),Neural network,Discriminant analysis,and Quick,unbiased,efficient statistical tree(QUEST),were employed to analyze a set of the 398 data collected in Vietnam.The re‐sults revealed that the social support value is by far the most critical predictor,followed by the utilitarian value,task difficulty,and monetary risk.It is also noteworthy that the awareness of consequences,education background,the ascription of responsibility,and age were also ranked as critical affecting factors.The lowest influential predictors found in this study were income and gender.In addition,a comparison was made in terms of the classification performance of the four utilized data mining techniques.Based on several evalua‐tion measurements(confusion matrix,accuracy,precision,recall,specificity,F-measure,ROC curve,and AUC),the aggregated results suggested that CHAID and Neural network performed the best.The findings of this research are expected to assist policymakers and future researchers in updating all information surround‐ing consumer behavioral intention-related topics focusing on e-waste.Furthermore,the adoption of data min‐ing algorithms for prediction is another insight of this study,which may shed the light on data mining applica‐tions in such environmental studies in the future. 展开更多
关键词 CHAID Discriminant analysis E-waste recycling intention Neural network Norm activation theory QUEST Sustainable development goals valence theory
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Differences of grain-refining effect of Sc and Ti additions in aluminum by empirical electron theory analysis 被引量:5
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作者 叶益聪 何良菊 李培杰 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2010年第3期465-470,共6页
The differences of grain-refining effect between Sc and Ti additions in aluminum,which cannot be substantially explained by traditional theories,were carefully studied.The empirical electron theory(EET) of solids and ... The differences of grain-refining effect between Sc and Ti additions in aluminum,which cannot be substantially explained by traditional theories,were carefully studied.The empirical electron theory(EET) of solids and molecules was employed to calculate the valence electron structures(VES) of Al3Ti and Al3Sc.The conclusions can be drawn that,in the two alloys Al-Ti and Al-Sc,the different valence electron structures of Al3Ti and Al3Sc and the consequent differences of growth habit of the two particles,and the different interfacial electron density between particles and matrix fundamentally lead to the differences of grain-refining effect between Sc and Ti additions on aluminum and make Sr the better grain-refiner of aluminum. 展开更多
关键词 grain refining empirical electron theory(EET) valence electron structure(VES) AL3SC AL3TI
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Valence band offsets of the strained and longitudinally relaxed diamond/c-BN superlattices
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作者 汤敏燕 徐闰 +1 位作者 高永超 王林军 《Journal of Shanghai University(English Edition)》 CAS 2011年第3期218-222,共5页
The valence band offsets of the strained and longitudinally relaxed diamond/cubic boron-nitride (c-BN) (110) superlattice are investigated by the plane wave density functional theory approach and using the on-site... The valence band offsets of the strained and longitudinally relaxed diamond/cubic boron-nitride (c-BN) (110) superlattice are investigated by the plane wave density functional theory approach and using the on-site core electron as a reference energy level. For the strained diamond/c-BN superlattice, the valence band offset of around 1.50 eV is in good agreement with those using all the electrons methods. As for the longitudinally relaxed superlattice, the valence band offset of around 1.28 eV is smaller than that of the strained superlattice. The reason for this is mainly due to the split of the valence band maximum caused by the anisotropic strain. 展开更多
关键词 diamond/cubic boron-nitride(c-BN) SUPERLATTICE valence band offsets density functional theory core level
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Basic Concepts of Graph Theory as the Instruments of Mathematical Formalization of Woven Structures
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作者 Otabek Kasimov 《World Journal of Engineering and Technology》 2015年第3期344-347,共4页
The paper presents the prerequisites of involving of topological elements and graph theory as an instrument of mathematical formalization of woven structures and technology of textile fabrics. Present research is base... The paper presents the prerequisites of involving of topological elements and graph theory as an instrument of mathematical formalization of woven structures and technology of textile fabrics. Present research is based on analysis and comparison of the main concepts and conditions of textile technology and graph theory. 展开更多
关键词 Textile WEAVING Structure Plain Weave Twill Weave RAPPORT Topology Graph theory Vertex VALENCY Edge WARP WEFT
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A Valence Electron Structure Criterion of Ionic Conductivity of Sr- and Mg-doped LaGaO_3 Ceramics 被引量:1
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作者 Min SHI Ning LIU +3 位作者 Yudong XU Can WANG Yupeng YUAN P.Majewski 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 2006年第2期215-219,共5页
The valence electron structures of Sr- and Mg-doped LaGaO3 ceramics with different compositions were calculated by Empirical Electron Theory of Solids and Molecules (EET). A criterion for the ionic conductivity was ... The valence electron structures of Sr- and Mg-doped LaGaO3 ceramics with different compositions were calculated by Empirical Electron Theory of Solids and Molecules (EET). A criterion for the ionic conductivity was proposed, i.e. the 1/(nAnB) increases with increasing the ionic conductivity when x or y〈20% (in molar fraction). 展开更多
关键词 Empirical electron theory of solids and molecules (EET) valence electron structure LaGaO3 ceramics Ionic conductivity
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Theoretical Study on the Excited-state Intramolecular Hydrogen Abstraction Reactions of Butanal 被引量:1
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作者 吕玲玲 杨声 +2 位作者 袁琨 王小芳 王永成 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2009年第10期1226-1235,共10页
The excited-state intramolecular hydrogen abstraction reactions of butanal have been investigated using the CAS-MP2/6-311+G^*//CASSCF/6-31G^* methods. Calculated results show that the hydrogen transfer induced fluo... The excited-state intramolecular hydrogen abstraction reactions of butanal have been investigated using the CAS-MP2/6-311+G^*//CASSCF/6-31G^* methods. Calculated results show that the hydrogen transfer induced fluorescence quenching of the n,π^*-excited state of covalent butanal with three paths: (1) The first path corresponds to direct S0-react reconstitution, which involves the first S1 decay by partial hydrogen atom transfer. (2) The second stepwise mechanism can be viewed as a full hydrogen atom transfer followed by a partial hydrogen atom back transfer, electron transfer (near S1/S0 or S0-TS) and finally a proton transfer to S0-react. (3) On the triplet surface, the surface crossing to the singlet state would be clearly much efficient at the T1/S0 region due to the large SOC value of 8.3 cm^-1. The S0-react decay route from T1/S0 was studied with an intrinsic reaction coordinate (IRC) calculation at the CASSCF level, resulting in the S0-React minimum. 展开更多
关键词 butanal valence bond theory (VB) state correlation diagram hydrogen abstraction mechanism
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A New Group Theoretical Approach to the Nonorthogonal Problem in Valence Bond Theory
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作者 LI Jia-bo and WU Wei (Department of Chemistry, Xiamen University, Xiamen, 361005) 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 1992年第3期298-300,共3页
Introduction There has been a very significarnt resurgence of interest in ab initio valence bond calculations recently. This is because the VB calculation based on nonorthogonal basis can provide intuitive understandi... Introduction There has been a very significarnt resurgence of interest in ab initio valence bond calculations recently. This is because the VB calculation based on nonorthogonal basis can provide intuitive understanding about many very important phenomena in chemistry. However, practical calculation based on nonorthogonal basis is still a great challenge even to deal with a quite small system due to the well-known N! (or 展开更多
关键词 valence bond theory N-factorial problem Group theory
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THE CALCULATION OF THE COHESIVE ENERGY OFГPHASE IN THE TRANSITIONAL LAYER FE ZN OF HEAT GALVANIZED SHEET USED IN CARS
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作者 W.M. Ma1) , C.F. Qian2) and X.F. Cheng2) 1) Shenyang University ,Shenyang 110044 ,China 2) Northeastern University ,Shenyang 110006 , China 《Acta Metallurgica Sinica(English Letters)》 SCIE EI CAS CSCD 1999年第4期539-543,共5页
hethesisanalysesthevalenceelectronstructuresof phase Γin Fe Zn transitionallayerof heat galvanized sheet used in cars by applying the Empirical Electron Theory of Solids andMolecules, and calculatesthebond energy o... hethesisanalysesthevalenceelectronstructuresof phase Γin Fe Zn transitionallayerof heat galvanized sheet used in cars by applying the Empirical Electron Theory of Solids andMolecules, and calculatesthebond energy ofthe major bondsand cohesiveenergy ofcrystals,from which we draw theconclusion:sincecrystal has alargercohesiveenergy, it has higherhardness, butsinceitsbondenergyisratherlow ,itiseasytobreak under pressurefrom out side, and thecrackiseasytocome up andspreadin phase Γ. 展开更多
关键词 the empirical electron theory of solids and molecules valence electron structures bond energy cohesiveenergy
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Valences of Cu in Y_(1-x)Ca_(x)Ba_(2)Cu_(3)O_(6+y)
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作者 WU Zhi-jian MENG Qing-bo ZHANG Si-yuan 《Chinese Physics Letters》 SCIE CAS CSCD 1998年第7期528-529,共2页
The valences of Cu in Y_(1-x)Ca_(x)Ba_(2)Cu_(3)O_(6+y) have been investigated by using complex chemical bond theory.The results for the valences of Cu(1)and Cu(2)in the calculation suggest that the holes introduced by... The valences of Cu in Y_(1-x)Ca_(x)Ba_(2)Cu_(3)O_(6+y) have been investigated by using complex chemical bond theory.The results for the valences of Cu(1)and Cu(2)in the calculation suggest that the holes introduced by calcium substitution only reside in CuO_(2) planes,and there is a competition mechanism for the hole density in CuO_(2) planes between Ca doping and oxygen depletion.These conclusions are satisfactorily in agreement with experiments. 展开更多
关键词 theory valence satis
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The Calculation of Stress-Strain State of Anisotropic Composite Finite-Element Area with Different Boundary Conditions on the Surface
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作者 Bergulyov Anton 《World Journal of Mechanics》 2014年第1期31-36,共6页
The numerical analytic research approach of stress-strain state of anisotropic composite finite element area with different boundary conditions on the surface, is represented below. The problem is solved by using a sp... The numerical analytic research approach of stress-strain state of anisotropic composite finite element area with different boundary conditions on the surface, is represented below. The problem is solved by using a spatial model of the elasticity theory. Differential equation system in partial derivatives reduces to one-dimensional problem using spline collocation method in two coordinate directions. Boundary problem for the system of ordinary higher-order differential equation is solved by using the stable numerical technique of discrete orthogonalization. 展开更多
关键词 COMPOSITE FINITE-ELEMENT Areas Boundary Conditions ELASTICITY theory SPLINE Approximation collocation Methods
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Mathematical Approaches to the Structural Analysis and Formalization of Woven Fabrics
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作者 Askarali Daminov Otabek Kasimov 《World Journal of Engineering and Technology》 2016年第3期263-269,共7页
The present paper shows the mathematical approach of formalization of textile fabrics, based on concepts and elements of graph theory and the structural analysis of woven structures and possibility of numerical evalua... The present paper shows the mathematical approach of formalization of textile fabrics, based on concepts and elements of graph theory and the structural analysis of woven structures and possibility of numerical evaluation of interlacing factor of warp and weft threads in woven structures through the weight of a structural graph vertex. Research observes quantitative aspect of structural evaluation of threads topology in fabric focusing in graph theory, in order to present an application productivity of this theory to solve the technological tasks. 展开更多
关键词 Textile WEAVING Structure Plain Weave Twill Weave RAPPORT WARP Weft Topology Graph theory Vertex VALENCY Edge
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“邓小平理论”就是Deng Xiaoping Theory吗?——从词语搭配的视角谈 被引量:6
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作者 唐义均 《上海翻译》 CSSCI 北大核心 2013年第1期61-65,共5页
词语搭配几乎是每一种语言所独特的,一种语言中可搭配的词语在另一种语言中不一定可搭配。因此,在翻译实践中,词语搭配句型在大多数情况下不能进行简单的语际转换。这样做很可能会产生搭配冲突,甚至会在不同程度上改变源语文本的意义,... 词语搭配几乎是每一种语言所独特的,一种语言中可搭配的词语在另一种语言中不一定可搭配。因此,在翻译实践中,词语搭配句型在大多数情况下不能进行简单的语际转换。这样做很可能会产生搭配冲突,甚至会在不同程度上改变源语文本的意义,从而降低译文的精确度。本文拟讨论英汉两种语言不同的词语搭配句型,并由此探讨"邓小平理论"译文的正确性。本文通过对两个目标语语料库中的"noun+theory/theories"的调查发现,"邓小平理论"译为DengXiaoping's Theory/legacy更贴近英语读者的语言思维习惯。 展开更多
关键词 邓小平理论 词语搭配 搭配句型
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Metastability of π-π stacking between the closed-shell ions of like charges
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作者 Jiayao Li Xinru Peng +2 位作者 Shiwei Yin Changwei Wang Yirong Mo 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2024年第5期22-29,共8页
Planar cations or anions can form stacks in crystals or solutions,where the surrounding or environment plays a decisive role as demonstrated in previous studies.However,it remains unclear whether these counterintuitiv... Planar cations or anions can form stacks in crystals or solutions,where the surrounding or environment plays a decisive role as demonstrated in previous studies.However,it remains unclear whether these counterintuitive interactions possess any inherent stability or are thoroughly repulsive if the constraint of environment is removed.In this work,we explored the inherent stability ofπ-πstacking between closed-shell ions of like charges with prototypes derived from experimental studies.The inherent metastability was identified by the characteristic local minima and the transition states preventing their dissociation and verified by ab initio molecular dynamics(AIMD)simulations.The nature of involved interactions was deciphered with the energy decomposition approach based on the block-localized wavefunction method(BLW-ED).Like the conventional neutralπ-πstacking interactions,electron correlation is the most attractive energy component.But it is overturned by the Coulombic repulsion between net charges for all modes of dimerization,resulting in the overall repulsive inter-cation or anion in-teractions.Contributions from van der Waals interactions were also observed in the reduced density gradient analysis.The origin of the metastability was elucidated by examining the contributions of individual physical factors to the well-depths.The inherent metastability originates from the electron correlation,which dramatically increases due to the enhanced overlap between ions from a transition state to its corresponding minimum. 展开更多
关键词 π-πstacking interactions METASTABILITY valence bond theory Energy decomposition analysis Electron correlation
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Floquet instability of a large density ratio liquid-gas coaxial jet with periodic fluctuation
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作者 李振 胡国辉 周哲玮 《Applied Mathematics and Mechanics(English Edition)》 SCIE EI 2008年第8期975-984,共10页
By numerical simulation of basic flow, this paper extends Floquet stability analysis of interracial flow with periodic fluctuation into large density ratio range. Stability of a liquid aluminum jet in a coaxial nitrog... By numerical simulation of basic flow, this paper extends Floquet stability analysis of interracial flow with periodic fluctuation into large density ratio range. Stability of a liquid aluminum jet in a coaxial nitrogen stream with velocity fluctuation is investigated by Chebyshev collocation method and the Floquet theory. Parametric resonance of the jet and the influences of different physical parameters on the instability are discussed. The results show qualitative agreement with the available experimental data. 展开更多
关键词 jet stability Chebyshev collocation Floquet theory parametric resonance large density ratio
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Decoding of Basic Emotions from Dynamic Visual Displays in Dementia: A Sign of Loss of Positivity Bias in Emotional Processing in Cognitively Unhealthy Aging?
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作者 Theofilos Gkinopoulos Despina Moraitou +3 位作者 Georgia Papantoniou Magdalini Nigritinou Pantelis Ginos Daphni Kotselidou 《Open Journal of Medical Psychology》 2014年第5期325-336,共12页
Difficulties in recognizing emotional signals might have serious implications for social interactions. Neurodegenerative diseases that affect neural networks involved in emotional displays processing might thus be con... Difficulties in recognizing emotional signals might have serious implications for social interactions. Neurodegenerative diseases that affect neural networks involved in emotional displays processing might thus be connected with a disproportionate impairment in social life. This study aimed at examining the ability to decode basic emotions from dynamic visual displays in mild to moderate dementia. Thirty old adults diagnosed as demented, and 30 gender-matched healthy controls were administered a measure of emotion evaluation. The groups did not differ significantly in age and educational level. The emotion evaluation test was designed to examine a person’s ability to visually identify basic emotions and discriminate these from neutral expressions, when they were expressed as dynamic, subtle, day-to-day expressions. Results showed that demented participants had a great difficulty in recognizing the positively valenced emotions of happiness and pleasant surprise, while sadness, anger, and anxiety were the easiest emotions to recognize. Healthy controls were almost excellent on happiness recognition, while discrimination of non-emotional displays was the most difficult condition often mislabeled as anxiety or pleasant surprise. Results were mainly discussed in terms of socio-emotional selectivity theory positing that only older adults capable of exerting cognitive controlled favor emotional over non-emotional and positive over negative information. 展开更多
关键词 Aging DEMENTIA EMOTIONAL valence EMOTION Recognition Socio-Emotional SELECTIVITY theory
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Transmission and Reflection of Water-Wave on a Floating Ship in Vast Oceans
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作者 Amel A.Alaidrous 《Computers, Materials & Continua》 SCIE EI 2021年第6期2971-2988,共18页
In this paper,we study the water-wave flow under a floating body of an incident wave in a fluid.This model simulates the phenomenon of waves abording a floating ship in a vast ocean.The same model,also simulates the p... In this paper,we study the water-wave flow under a floating body of an incident wave in a fluid.This model simulates the phenomenon of waves abording a floating ship in a vast ocean.The same model,also simulates the phenomenon of fluid-structure interaction of a large ice sheet in waves.According to this method.We divide the region of the problem into three subregions.Solutions,satisfying the equation in the fluid mass and a part of the boundary conditions in each subregion,are given.We obtain such solutions as infinite series including unknown coefficients.We consider a limited number only of the coefficients by truncating the infinite series and satisfy the remaining boundary conditions approximately.Numerical experiments show that the results are acceptable.Tables are given along with the graph of the system of the resulting streamlines and the dynamical pressure acting on the obstacle.The drawn system of streamlines shows the correctness of the solution and the pressure is maximum on the side facing the upstream extremity of the channel.The same procedure can be adequately applied for problems with more complicated geometry and other phenomenon can thus be simulated. 展开更多
关键词 Potential flow linear theory fixed floating obstacle fourier transformation boundary collocation technique spectral method
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Design of a Simulator for Enhanced Oil Recovery Process Using a Nigerian Reservoir as a Case Study
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作者 Kamilu Folorunsho Oyedeko Alfred Akpoveta Susu 《Advances in Chemical Engineering and Science》 2014年第4期430-453,共24页
This study involves the applications of different numerical techniques in a more general way to the design of a simulator for an enhanced oil recovery process with surfactant assisted water flooding. The data from a h... This study involves the applications of different numerical techniques in a more general way to the design of a simulator for an enhanced oil recovery process with surfactant assisted water flooding. The data from a hypothetical oil well and a Nigerian oil well were used for the validation of the simulator. The process is represented by a system of nonlinear partial differential equations: the continuity equation for the transport of the components and Darcy’s equation for the phase flow. The orthogonal collocation, finite difference and coherence theory techniques were used in solving the equations that characterized the multidimensional, multiphase and multicomponent flow problem. Matlab computer programs were used for the numerical solution of the model equ- ations. The predicted simulator, obtained from the resulting numerical exercise confers uncondi- tional stability and more insight into the physical reservoir description. The results of the ortho- gonal collocation solution were compared with those of finite difference and coherence solutions. The results indicate that the concentration of surfactants for orthogonal collocation show more features than the predictions of the coherence solution and the finite difference, offering more opportunities for further understanding of the physical nature of the complex problem. We have found out that the partition of the three components between the two-phases determines other physical property data and hence the oil recovery. The oil recovery for the Nigerian oil reservoir is higher than the recovery predicted for the hypothetical crude. The displacement mechanism for the multicomponent and multiphase system is stable in the Nigerian oil reservoir due to the mod- erate value of the oil/water viscosity instead of the hypothetical reservoir with high value of oil/water ratio. 展开更多
关键词 Enhanced oil Recovery SIMULATOR DESIGN Multidimensional MULTICOMPONENT and Multiphase System Surfactant Assisted Flooding Orthogonal collocation Finite Difference Coherence theory Hypothetical RESERVOIR NIGERIAN RESERVOIR
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Multiply Charged Anions,Maximum Charge Acceptance,and Higher Electron Affinities of Molecules,Superatoms,and Clusters
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作者 VON SZENTPáLY László 《物理化学学报》 SCIE CAS CSCD 北大核心 2018年第6期675-682,共8页
The addition of electrons to form gas-phase multiply charged anions(MCAs)normally requires sophisticated experiments or calculations.In this work,the factors stabilizing the MCAs,the maximum electron uptake of gas-pha... The addition of electrons to form gas-phase multiply charged anions(MCAs)normally requires sophisticated experiments or calculations.In this work,the factors stabilizing the MCAs,the maximum electron uptake of gas-phase molecules,X,and the electronic stability of MCAs X^(Q-),are discussed.The drawbacks encountered when applying computational and/or conceptual density functional theory(DFT)to MCAs are highlighted.We develop and test a different model based on the valence-state concept.As in DFT,the electronic energy,E(N,v_(ex)),is a continuous function of the average electron number,N,and the external potential,v_(ex),of the nuclei.The valence-state-parabola is a second-order polynomial that allows extending E(N,v_(ex))to dianions and higher MCAs.The model expresses the maximum electron acceptance,Q_(max),and the higher electron affinities,A_Q,as simple functions of the firstelectron affinity,A_1,and the ionization energy,I,of the"ancestor"system.Thus,the maximum electron acceptance is Q_(max,calc)=1+12A_1/7(I-A_1).The ground-state parabola model of the conceptual DFT yields approximately half of this value,and it is termed Q_(max,GS)=?+A_1/(I-A_1).A large variety of molecules are evaluated including fullerenes,metal clusters,super-pnictogens,super-halogens(OF_3),super-alkali species(OLi_3),and neutral or charged transition-metal complexes,AB_(m )L_n^(0/+/-).The calculated second electron affinity A_(2,calc)=A_1-(7/12)(I-A_1)is linearly correlated to the literature references A_(2,lit) with a correlation coefficient R=0.998.A_2 or A_3 values are predicted for further 24 species.The appearance sizes,n_(ap)^(3-),of triply charged anionic clusters and fullerenes are calculated in agreement with the literature. 展开更多
关键词 Multiply CHARGED negative ions their appearance sizes Second electron AFFINITY Third electronaffinity Conceptual density-functional theory valence-state PARABOLA model of ELECTRONEGATIVITY
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