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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
文摘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.
基金supported by a grant from the National Science and Technology Council of the Republic of China(Grant Number:MOST 112-2221-E-006-048-MY2).
文摘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.
文摘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.
基金Project(20050003042) supported by Research Fund for the Doctoral Program of Higher Education of China
文摘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.
基金supported by the National Natural Science Foundation of China (Grant No.60877017)the Innovation Program of Shanghai Municipal Education Commission (Grant No.08YZ04)the Shanghai Leading Academic Discipline Project (Grant No.S30107)
文摘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.
文摘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.
文摘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).
基金supported by ‘Qinglan’ Talent Engineering Funds and Key Subject of Inorganic Chemistry by Tianshui Normal University
文摘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.
文摘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
文摘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.
文摘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.
文摘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.
文摘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.
基金support from the Natural Science Foundation of China(No.22073060)support from the Natural Science Foundation of China(No.22273054)This work was performed in part at the Joint School of Nanoscience and Nanoengineering,a member of the National Nanotechnology Coordinated Infrastructure(NNCI),which is supported by the US National Science Foundation(Grant ECCS-2025462).
文摘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.
基金the National Natural Science Foundation of China(No.10772107)theProgram of Science and Technology Commission of Shanghai Municipality of China(No.071605102)
文摘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.
文摘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.
文摘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.
文摘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.
文摘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.