Ab initio modeling of dynamic structure factors(DSF)and related density response properties in the warm dense matter(WDM)regime is a challenging computational task.The DSF,convolved with a probing X-ray beam and instr...Ab initio modeling of dynamic structure factors(DSF)and related density response properties in the warm dense matter(WDM)regime is a challenging computational task.The DSF,convolved with a probing X-ray beam and instrument function,is measured in X-ray Thom-son scattering(XRTS)experiments,which allow the study of electronic structure properties at the microscopic level.Among the various ab initio methods,linear-response time-dependent density-functional theory(LR-TDDFT)is a key framework for simulating the DSF.The standard approach in LR-TDDFT for computing the DSF relies on the orbital representation.A significant drawback of this method is the unfavorable scaling of the number of required empty bands as the wavenumber increases,making LR-TDDFT impractical for modeling XRTS measurements over large energy scales,such as in backward scattering geometry.In this work,we consider and test an alternative approach to LR-TDDFT that employs the Liouville–Lanczos(LL)method for simulating the DSF of WDM.This approach does not require empty states and allows the DSF at large momentum transfer values and over a broad frequency range to be accessed.We compare the results obtained from the LL method with those from the solution of Dyson’s equation using the standard LR-TDDFT within the projector augmented-wave formalism for isochorically heated aluminum and warm dense hydrogen.Additionally,we utilize exact path integral Monte Carlo results for the imaginary-time density-density correlation function(ITCF)of warm dense hydrogen to rigorously benchmark the LL approach.We discuss the application of the LL method for calculating DSFs and ITCFs at different wavenumbers,the effects of pseudopotentials,and the role of Lorentzian smearing.The successful validation of the LL method under WDM conditions makes it a valuable addition to the ab initio simulation landscape,supporting experimental efforts and advancing WDM theory.展开更多
[Objectives] This study was conducted to investigate the drying methods,functional and structure properties of dietary fiber( DF) from peanut shells.[Methods]Peanut shells were used as a raw material to prepare peanut...[Objectives] This study was conducted to investigate the drying methods,functional and structure properties of dietary fiber( DF) from peanut shells.[Methods]Peanut shells were used as a raw material to prepare peanut shell dietary fiber( DF) by hot air drying( HA) and vacuum freeze drying( VF),respectively,and their functional and structural characteristics were compared in detail. [Results]The solubility,water holding capacity,oil holding capacity and swelling capacity of HA-DF and VF-DF were 2. 15 %,7. 63 g/g,7. 73 g/g,10. 35 ml/g and 3. 85 %,14. 98 g/g,15. 25 g/g,15. 85 ml/g,respectively. The total phenol contents were 2. 623 and 5. 173 mg GAE/g,respectively. The IC(50) values of ·OH,O2^-· and DPPH free radicals were 4. 16 and 4. 09 mg/ml,7. 90 and 3. 32 mg/ml,and 3. 19 and 3. 09 mg/ml,respectively. The molecular weight of VF-DF was smaller,and it had narrow molecular weight distribution and denser particles. Electron microscopy showed that VF-DF had a porous network like honeycomb and swelled structure. [Conclusions]This study can provide a theoretical basis for the functional modification and comprehensive utilization of peanut shell dietary fiber.展开更多
Objective: To explore the effect of video combined with the teach-back method on respiratory function exercise in patients undergoing tumor thoracotomy. Methods: Eligible patients undergoing thoracotomy for tumor were...Objective: To explore the effect of video combined with the teach-back method on respiratory function exercise in patients undergoing tumor thoracotomy. Methods: Eligible patients undergoing thoracotomy for tumor were selected from the thoracic surgery at a level-A tertiary hospital between August 2021 and December 2021 and included in the control group and the observation group (40 patients in each group). To prevent two groups of patients from interacting with each other, the thoracic surgery ward I was distinguished as the control group, which was adopted by the routine instruction. Based on routine instruction, the thoracic surgery ward II conducted respiratory function exercise instruction by video combined with the teach-back method to compare the two groups’ compliance with respiratory function exercise, complication rates, and patient satisfaction. Results: The patient compliance with respiratory function exercise in the observation group was significantly higher (P < 0.05) and the rate of pulmonary complications in the observation group was lower (P < 0.05) than that in the control group, while the observation group had a high level of satisfaction (P Conclusion: Taking video combined with the teach-back method, an effective health education method, can improve the compliance of the respiratory function exercise of patients undergoing thoracotomy for tumor and promote the recovery of pulmonary function to reduce the incidence of postoperative pulmonary complications so as to improve patient satisfaction.展开更多
Optimized calculations of 209 polychlorinated diphenyl ethers （PCDEs） and diphenyl ethers were carried out at the B3LYP/6-31G^＊ level with the Gaussian 98 program. Based on the theoretical linear solvation energy r...Optimized calculations of 209 polychlorinated diphenyl ethers （PCDEs） and diphenyl ethers were carried out at the B3LYP/6-31G^＊ level with the Gaussian 98 program. Based on the theoretical linear solvation energy relationship （TLSER） model, the obtained structural parameters were taken as theoretical descriptors to establish the novel QSPR model for predicting aqueous solubility （-lgSw） of PCDEs. The model obtained in this work contains two variables： mean molecular polarizability （a） and the most positive partial charge on a hydrogen atom （qH^＋）, of which RE = 0.9606 and SD = 0.32. And the results of cross-validation test also show that the model exhibits optimum stability and better predictive power. Moreover, the predictive power of the new model is better than that of MCIs method.展开更多
Problem-oriented teaching is a widely used teaching method in the process of nursing teaching so far, which is of great significance to nursing teaching. In this paper, four kinds of nursing intervention models, famil...Problem-oriented teaching is a widely used teaching method in the process of nursing teaching so far, which is of great significance to nursing teaching. In this paper, four kinds of nursing intervention models, family-centered nursing, evidence-based nursing, self-care and emotional nursing, were selected for classroom teaching in higher vocational colleges. The specific teaching significance of problem-oriented teaching in learning these four kinds of nursing intervention models was discussed respectively, so as to provide reference and guidance for clinical nursing. This article selected four common nursing interventions in clinical nursing: family-centered nursing and self-nursing, which are suitable for home relatives of discharged patients to take care of them or patients to take self-care after orthopedic replacement. Emotional nursing is suitable for psychological counseling of patients with benign and malignant tumors;Evidence-based nursing is suitable for clinical nursing intervention based on evidence, and is commonly used in TCM diagnosis and treatment.展开更多
Layered intercalated functional materials of layered double hydroxide type are an important class of functional materials developed in recent years. Based on long term studies on these materials in the State Key Labor...Layered intercalated functional materials of layered double hydroxide type are an important class of functional materials developed in recent years. Based on long term studies on these materials in the State Key Laboratory of Chemical Resource Engineering in Beiiing University of Chemical Technology, the orinciole for the design of controlled intercalation processes in the light of tuture production processing requirements has been developed. Intercalation assembly methods and technologies have been invented to control the intercalation process for preparing layered intercalated materials with various structures and functions.展开更多
Using density functional methods,some properties were studied such as the energies and compositions of frontier molecular orbitals and the atomic charges,which are related to the reactive behavior of thioureas contain...Using density functional methods,some properties were studied such as the energies and compositions of frontier molecular orbitals and the atomic charges,which are related to the reactive behavior of thioureas containing different N-substituent groupings.The calculation results indicate that the N-substituent groupings have significant effect on the flotation performance of thiourea collectors.The order of electron-donating ability is N-propyl-N'-benzyl-thiourea(PBZYTU)>N-propyl-N'-ethyl-thiourea (PETU)>N-propyl-N'-allyl-thiourea(PALTU)>>N-propyl-N'-acetyl-thiourea(PACTU)>N-propyl-N'-ethoxycarbonyl-thiourea (PECTU)>N-propyl-N'-benzoyl-thiourea(PBZOYTU),and the order of feedback-electron-accepting ability is PBZOYTU> PACTU>PECTU>>PALTU>PETU>PBZYTU.This implies that PBZOYTU,PACTU or PECTU can react with copper atoms having(t2g) 6 (eg) 3Cu(II)or t 6e 4Cu(I)configuration on the surfaces of copper sulfide minerals through normal covalent bond and back donation covalent bond,and exhibit excellently collecting performance for copper sulfide minerals.These are consistent with the experimental data reported in the literatures.展开更多
Twenty eight alkyl(1-phenylsulfonyl) cycloalkane carboxylates were computed at the B3LYP/6-31G* level. Based on linear solvation energy theory, two quantitative correlation equations of the molecular structures of alk...Twenty eight alkyl(1-phenylsulfonyl) cycloalkane carboxylates were computed at the B3LYP/6-31G* level. Based on linear solvation energy theory, two quantitative correlation equations of the molecular structures of alkyl(1-phenylsulfonyl) cycloalkane carboxylate com- pounds to their chromatographic retention (capacity factor lgKW) and the toxicity for photo- bacterium phosphoreum (–lgEC50) were developed by using the molecular structural parameters as theoretical descriptors (r2 = 0.9501, 0.9488). The two quantitative correlation equations were consequently cross validated by leave-one-out (LOO) validation method with q2 of 0.9113 and 0.9281, respectively. The result showed that the two equations achieved in this work by B3LYP/6-31G* are both more advantageous than those from AM1, and can be used to predict the lgKW and –lgEC50 of congeneric organics.展开更多
The Ira （n=1-13） clusters are studied using the relativistic density functional method with generalized gradient approximation. A series of low-lying structures with different spin multiplicities have been considere...The Ira （n=1-13） clusters are studied using the relativistic density functional method with generalized gradient approximation. A series of low-lying structures with different spin multiplicities have been considered. It is found that all the lowest-energy Ira （n=4-13） geometries prefer non-compact structures rather than compact structure growth pattern. And the cube structure is a very stable cell for the lowest-energy Ira （n 〉 8） clusters. The second-order difference of energy, the vertical ionization potentials, the electron affinities and the atomic average magnetic moments for the lowest-energy Ira geometries all show odd even alternative behaviours.展开更多
With the continuous advancement in topology optimization and additive manufacturing(AM)technology,the capability to fabricate functionally graded materials and intricate cellular structures with spatially varying micr...With the continuous advancement in topology optimization and additive manufacturing(AM)technology,the capability to fabricate functionally graded materials and intricate cellular structures with spatially varying microstructures has grown significantly.However,a critical challenge is encountered in the design of these structures–the absence of robust interface connections between adjacent microstructures,potentially resulting in diminished efficiency or macroscopic failure.A Hybrid Level Set Method(HLSM)is proposed,specifically designed to enhance connectivity among non-uniform microstructures,contributing to the design of functionally graded cellular structures.The HLSM introduces a pioneering algorithm for effectively blending heterogeneous microstructure interfaces.Initially,an interpolation algorithm is presented to construct transition microstructures seamlessly connected on both sides.Subsequently,the algorithm enables the morphing of non-uniform unit cells to seamlessly adapt to interconnected adjacent microstructures.The method,seamlessly integrated into a multi-scale topology optimization framework using the level set method,exhibits its efficacy through numerical examples,showcasing its prowess in optimizing 2D and 3D functionally graded materials(FGM)and multi-scale topology optimization.In essence,the pressing issue of interface connections in complex structure design is not only addressed but also a robust methodology is introduced,substantiated by numerical evidence,advancing optimization capabilities in the realm of functionally graded materials and cellular structures.展开更多
Many materials have been used in nanostructured devices;the goal of attaining high-efficiency thin-film solar cells in such a way has yet to be achieved. Heterojunctions based on ZnO/Cu2O oxides have recently emerged ...Many materials have been used in nanostructured devices;the goal of attaining high-efficiency thin-film solar cells in such a way has yet to be achieved. Heterojunctions based on ZnO/Cu2O oxides have recently emerged as promising materials for high-efficiency nanostructured devices. In this work, we are interested in the characterization of the surface and interface through nano-scale modeling based on ab initio (Density Functional Theory (DFT), Local Density Approximation (LDA), Generalized Gradient Approximation (GGA-PBE), and Pseudopotential (PP)). This study aims also to build a supercell containing a ZnO/Cu2O heterojunction and study the structural properties and the discontinuity of the valence band (band offset) from a semiconductor to an-other. We investigate crystal terminations of ZnO (0001) and Cu2O (0001). We calculate the energies of the polar surfaces and the work function in the c-axis for both oxides. We built a zinc oxide layer in the wurtzite structure along the [0001] direction, on which we placed a copper oxide layer in the hexagonal structure (CdI2-type). We choose the method of Van de Walle and Martin to calcu-late the energy offset. This approach fits well with the DFT. Our calculations give us a value that corresponds to other experimental and theoretical values.展开更多
We report results from ab-initio, self-consistent density functional theory (DFT) calculations of electronic, transport and bulk properties of rock salt magnesium sulfide (MgS). In the absence of experimental data on ...We report results from ab-initio, self-consistent density functional theory (DFT) calculations of electronic, transport and bulk properties of rock salt magnesium sulfide (MgS). In the absence of experimental data on these properties, except for the bulk modulus, these results are predictions. Our calculations utilized the Ceperley and Alder local density approximation (LDA) potential and the linear combination of Gaussian orbitals (LCGO). The key difference between our computations and other previous ab-initio DFT ones stems from our use of successively larger basis sets, in consecutive, self-consistent calculations, to attain the ground state of the material. We predicted an indirect (Γ-X) band gap of 3.278 eV for a room temperature lattice constant of 5.200Å. We obtained a predicted low temperature indirect (Γ-X) band gap of 3.512 eV, using the equilibrium lattice constant of 5.183Å. We found a theoretical value of 79.76 GPa for the bulk modulus;it agrees very well with the experimental finding of 78 ±3.7 GPa.展开更多
The inherent teaching approach can no longer meet the demands of society.In this paper,current issues within the teaching landscape of architectural engineering technology in higher vocational colleges as well as the ...The inherent teaching approach can no longer meet the demands of society.In this paper,current issues within the teaching landscape of architectural engineering technology in higher vocational colleges as well as the policies and teaching demands that formed the basis of this model were analyzed.The study shows the importance of the implementation of the teaching model“promoting teaching and learning through competitions.”This model puts emphasis on the curriculum and teaching resources,while also integrating the teaching process and evaluation with competition.These efforts aim to drive education reform in order to better align with the objectives of vocational education personnel training,while also acting as a reference for similar courses.展开更多
This paper is devoted to a new approach—the dynamic response of Soil-Structure System (SSS), the far field of which is discretized by decay or mapped elastodynamic infinite elements, based on scaling modified Bessel ...This paper is devoted to a new approach—the dynamic response of Soil-Structure System (SSS), the far field of which is discretized by decay or mapped elastodynamic infinite elements, based on scaling modified Bessel shape functions are to be calculated. These elements are appropriate for Soil-Structure Interaction problems, solved in time or frequency domain and can be treated as a new form of the recently proposed elastodynamic infinite elements with united shape functions (EIEUSF) infinite elements. Here the time domain form of the equations of motion is demonstrated and used in the numerical example. In the paper only the formulation of 2D horizontal type infinite elements (HIE) is used, but by similar techniques 2D vertical (VIE) and 2D corner (CIE) infinite elements can also be added. Continuity along the artificial boundary (the line between finite and infinite elements) is discussed as well and the application of the proposed elastodynamical infinite elements in the Finite element method is explained in brief. A numerical example shows the computational efficiency and accuracy of the proposed infinite elements, based on scaling Bessel shape functions.展开更多
The stripped solar sail whose membrane is divided into separate narrow membrane strips is believed to have the best structural efficiency.In this paper,the stripped solar sail structure is regarded as an assembly made...The stripped solar sail whose membrane is divided into separate narrow membrane strips is believed to have the best structural efficiency.In this paper,the stripped solar sail structure is regarded as an assembly made by connecting a number of boom-strip components in sequence.Considering the coupling effects between booms and membrane strips,an exact and semianalytical method to calculate structural dynamic responses of the stripped solar sail subjected to solar radiation pressure is established.The case study of a 100 m stripped solar sail shows that the stripped architecture helps to reduce the static deflections and amplitudes of the steady-state dynamic response.Larger prestress of the membrane strips will decrease stiffness of the sail and increase amplitudes of the steady-state dynamic response.Increasing thickness of the boom will benefit to stability of the sail and reduce the resonant amplitudes.This proposed semi-analytical method provides an efficient analysis tool for structure design and attitude control of the stripped solar sail.展开更多
Electronic structure and magnetic properties of wurtzite ZnO semiconductor doped with rare earth （RE=La, Ce, Pr, Pm, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm and Yb） atoms were studied using spin-polarized density functio...Electronic structure and magnetic properties of wurtzite ZnO semiconductor doped with rare earth （RE=La, Ce, Pr, Pm, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm and Yb） atoms were studied using spin-polarized density functional theory based on the full-potential linear augmented plane wave （FP-LAPW） method as implemented in the Wien2k code. In this approach the generalized gradient approximation （GGA） was used for the exchange-correlation （XC） potential. Our results showed that the substitution of RE ions in ZnO induced spins polarized localized states in the band gap. Moreover, the studied DMSs compounds retained half metallicity at dopant concentration x=0.625%for most of the studied elements, with 100%spin polarization at the Fermi level （EF）. The total magnetic moments of these compounds existed due to RE 4f states present at EF, while small induced magnetic moments existed on other non-magnetic atoms as well. Finally, the energy difference between far and near configurations was investigated. It was found that the room temperature ferromagnetism was possible for RE-doped ZnO at near configuration. Since the RE-RE separation was long enough （far configuration） for magnetic coupling, the system became paramagnetic or antiferromagnetic ground state.展开更多
The precise integration method proposed for linear time-invariant homogeneous dynamic systems can provide accurate numerical results that approach an exact solution at integration points. However, difficulties arise w...The precise integration method proposed for linear time-invariant homogeneous dynamic systems can provide accurate numerical results that approach an exact solution at integration points. However, difficulties arise when the algorithm is used for non-homogeneous dynamic systems due to the inverse matrix calculation required. In this paper, the structural dynamic equalibrium equations are converted into a special form, the inverse matrix calculation is replaced by the Crout decomposition method to solve the dynamic equilibrium equations, and the precise integration method without the inverse matrix calculation is obtained. The new algorithm enhances the present precise integration method by improving both the computational accuracy and efficiency. Two numerical examples are given to demonstrate the validity and efficiency of the proposed algorithm.展开更多
As is well known,any condition change in a network model will affect the research method and result.This paper studies an arbitrary m×n apple surface network with a pair of non-uniform boundary resistors,which is...As is well known,any condition change in a network model will affect the research method and result.This paper studies an arbitrary m×n apple surface network with a pair of non-uniform boundary resistors,which is a complex network that has not been solved before.The research process of this paper consists of four strict basic steps according to RT-V theory.With the breakthrough of matrix transformation and eigenvector solution,two exact potential function formulae and two equivalent resistance formulae are derived.A series of applications and special cases are given to help readers understand the results.In particular,we have drawn eight visualized potential function images,which can intuitively understand the changing characteristics of potential function.The establishment of theoretical results provides a new theoretical basis for related interdisciplinary research.展开更多
Aiming at the reliability analysis of small sample data or implicit structural function,a novel structural reliability analysis model based on support vector machine(SVM)and neural network direct integration method(DN...Aiming at the reliability analysis of small sample data or implicit structural function,a novel structural reliability analysis model based on support vector machine(SVM)and neural network direct integration method(DNN)is proposed.Firstly,SVM with good small sample learning ability is used to train small sample data,fit structural performance functions and establish regular integration regions.Secondly,DNN is approximated the integral function to achieve multiple integration in the integration region.Finally,structural reliability was obtained by DNN.Numerical examples are investigated to demonstrate the effectiveness of the present method,which provides a feasible way for the structural reliability analysis.展开更多
基金supported by the Center for Advanced Systems Understanding(CASUS),financed by Germany’s Federal Ministry of Education and Research(BMBF)and the Saxon State Government out of the State Budget approved by the Saxon State Parliamentfunding from the European Research Council(ERC)under the European Union’s Horizon 2022 research and innovation programme(Grant Agreement No.101076233,“PREXTREME”)funding from the European Union’s Just Transition Fund(JTF)within the project Röntgenlaser-Optimierung der Laserfusion(ROLF),Contract No.5086999001,co-financed by the Saxon State Government out of the State Budget approved by the Saxon State Parliament.
文摘Ab initio modeling of dynamic structure factors(DSF)and related density response properties in the warm dense matter(WDM)regime is a challenging computational task.The DSF,convolved with a probing X-ray beam and instrument function,is measured in X-ray Thom-son scattering(XRTS)experiments,which allow the study of electronic structure properties at the microscopic level.Among the various ab initio methods,linear-response time-dependent density-functional theory(LR-TDDFT)is a key framework for simulating the DSF.The standard approach in LR-TDDFT for computing the DSF relies on the orbital representation.A significant drawback of this method is the unfavorable scaling of the number of required empty bands as the wavenumber increases,making LR-TDDFT impractical for modeling XRTS measurements over large energy scales,such as in backward scattering geometry.In this work,we consider and test an alternative approach to LR-TDDFT that employs the Liouville–Lanczos(LL)method for simulating the DSF of WDM.This approach does not require empty states and allows the DSF at large momentum transfer values and over a broad frequency range to be accessed.We compare the results obtained from the LL method with those from the solution of Dyson’s equation using the standard LR-TDDFT within the projector augmented-wave formalism for isochorically heated aluminum and warm dense hydrogen.Additionally,we utilize exact path integral Monte Carlo results for the imaginary-time density-density correlation function(ITCF)of warm dense hydrogen to rigorously benchmark the LL approach.We discuss the application of the LL method for calculating DSFs and ITCFs at different wavenumbers,the effects of pseudopotentials,and the role of Lorentzian smearing.The successful validation of the LL method under WDM conditions makes it a valuable addition to the ab initio simulation landscape,supporting experimental efforts and advancing WDM theory.
基金Supported by Tangshan Science Project (19150204E)。
文摘[Objectives] This study was conducted to investigate the drying methods,functional and structure properties of dietary fiber( DF) from peanut shells.[Methods]Peanut shells were used as a raw material to prepare peanut shell dietary fiber( DF) by hot air drying( HA) and vacuum freeze drying( VF),respectively,and their functional and structural characteristics were compared in detail. [Results]The solubility,water holding capacity,oil holding capacity and swelling capacity of HA-DF and VF-DF were 2. 15 %,7. 63 g/g,7. 73 g/g,10. 35 ml/g and 3. 85 %,14. 98 g/g,15. 25 g/g,15. 85 ml/g,respectively. The total phenol contents were 2. 623 and 5. 173 mg GAE/g,respectively. The IC(50) values of ·OH,O2^-· and DPPH free radicals were 4. 16 and 4. 09 mg/ml,7. 90 and 3. 32 mg/ml,and 3. 19 and 3. 09 mg/ml,respectively. The molecular weight of VF-DF was smaller,and it had narrow molecular weight distribution and denser particles. Electron microscopy showed that VF-DF had a porous network like honeycomb and swelled structure. [Conclusions]This study can provide a theoretical basis for the functional modification and comprehensive utilization of peanut shell dietary fiber.
文摘Objective: To explore the effect of video combined with the teach-back method on respiratory function exercise in patients undergoing tumor thoracotomy. Methods: Eligible patients undergoing thoracotomy for tumor were selected from the thoracic surgery at a level-A tertiary hospital between August 2021 and December 2021 and included in the control group and the observation group (40 patients in each group). To prevent two groups of patients from interacting with each other, the thoracic surgery ward I was distinguished as the control group, which was adopted by the routine instruction. Based on routine instruction, the thoracic surgery ward II conducted respiratory function exercise instruction by video combined with the teach-back method to compare the two groups’ compliance with respiratory function exercise, complication rates, and patient satisfaction. Results: The patient compliance with respiratory function exercise in the observation group was significantly higher (P < 0.05) and the rate of pulmonary complications in the observation group was lower (P < 0.05) than that in the control group, while the observation group had a high level of satisfaction (P Conclusion: Taking video combined with the teach-back method, an effective health education method, can improve the compliance of the respiratory function exercise of patients undergoing thoracotomy for tumor and promote the recovery of pulmonary function to reduce the incidence of postoperative pulmonary complications so as to improve patient satisfaction.
基金funded by the 973 National Basic Research Program of China (2003CB415002)China Postdoctoral Science Foundation (No. 2003033486)
文摘Optimized calculations of 209 polychlorinated diphenyl ethers （PCDEs） and diphenyl ethers were carried out at the B3LYP/6-31G^＊ level with the Gaussian 98 program. Based on the theoretical linear solvation energy relationship （TLSER） model, the obtained structural parameters were taken as theoretical descriptors to establish the novel QSPR model for predicting aqueous solubility （-lgSw） of PCDEs. The model obtained in this work contains two variables： mean molecular polarizability （a） and the most positive partial charge on a hydrogen atom （qH^＋）, of which RE = 0.9606 and SD = 0.32. And the results of cross-validation test also show that the model exhibits optimum stability and better predictive power. Moreover, the predictive power of the new model is better than that of MCIs method.
文摘Problem-oriented teaching is a widely used teaching method in the process of nursing teaching so far, which is of great significance to nursing teaching. In this paper, four kinds of nursing intervention models, family-centered nursing, evidence-based nursing, self-care and emotional nursing, were selected for classroom teaching in higher vocational colleges. The specific teaching significance of problem-oriented teaching in learning these four kinds of nursing intervention models was discussed respectively, so as to provide reference and guidance for clinical nursing. This article selected four common nursing interventions in clinical nursing: family-centered nursing and self-nursing, which are suitable for home relatives of discharged patients to take care of them or patients to take self-care after orthopedic replacement. Emotional nursing is suitable for psychological counseling of patients with benign and malignant tumors;Evidence-based nursing is suitable for clinical nursing intervention based on evidence, and is commonly used in TCM diagnosis and treatment.
基金Supported by the National Key Technologies R＆D Program （2011BAE28B01） and the National Natural Science Foundation of China （21276016）.
文摘Layered intercalated functional materials of layered double hydroxide type are an important class of functional materials developed in recent years. Based on long term studies on these materials in the State Key Laboratory of Chemical Resource Engineering in Beiiing University of Chemical Technology, the orinciole for the design of controlled intercalation processes in the light of tuture production processing requirements has been developed. Intercalation assembly methods and technologies have been invented to control the intercalation process for preparing layered intercalated materials with various structures and functions.
基金Project(50604016)supported by the National Natural Science Foundation of ChinaProject(2007B52)supported by the Foundation for the Author of National Excellent Doctoral Dissertation of China+3 种基金Project(NCET-08-0568)supported by the Program for New Century Excellent Talents in Chinese UniversityProject(2007CB613602)supported by the National Basic Research Program of ChinaProject(2007AA06Z122)supported by the National High-tech Research and Development Program of ChinaProject(2007BAB22B01)supported by the National Science and Technology Support Project of China
文摘Using density functional methods,some properties were studied such as the energies and compositions of frontier molecular orbitals and the atomic charges,which are related to the reactive behavior of thioureas containing different N-substituent groupings.The calculation results indicate that the N-substituent groupings have significant effect on the flotation performance of thiourea collectors.The order of electron-donating ability is N-propyl-N'-benzyl-thiourea(PBZYTU)>N-propyl-N'-ethyl-thiourea (PETU)>N-propyl-N'-allyl-thiourea(PALTU)>>N-propyl-N'-acetyl-thiourea(PACTU)>N-propyl-N'-ethoxycarbonyl-thiourea (PECTU)>N-propyl-N'-benzoyl-thiourea(PBZOYTU),and the order of feedback-electron-accepting ability is PBZOYTU> PACTU>PECTU>>PALTU>PETU>PBZYTU.This implies that PBZOYTU,PACTU or PECTU can react with copper atoms having(t2g) 6 (eg) 3Cu(II)or t 6e 4Cu(I)configuration on the surfaces of copper sulfide minerals through normal covalent bond and back donation covalent bond,and exhibit excellently collecting performance for copper sulfide minerals.These are consistent with the experimental data reported in the literatures.
基金This work was financially supported by the National Basic Research Program of China (2003CB415002), the China Postdoctoral Science Foundation (No. 2003033486) and the Natural Science Research Fund of University in Jiangsu (04KJB150149)
文摘Twenty eight alkyl(1-phenylsulfonyl) cycloalkane carboxylates were computed at the B3LYP/6-31G* level. Based on linear solvation energy theory, two quantitative correlation equations of the molecular structures of alkyl(1-phenylsulfonyl) cycloalkane carboxylate com- pounds to their chromatographic retention (capacity factor lgKW) and the toxicity for photo- bacterium phosphoreum (–lgEC50) were developed by using the molecular structural parameters as theoretical descriptors (r2 = 0.9501, 0.9488). The two quantitative correlation equations were consequently cross validated by leave-one-out (LOO) validation method with q2 of 0.9113 and 0.9281, respectively. The result showed that the two equations achieved in this work by B3LYP/6-31G* are both more advantageous than those from AM1, and can be used to predict the lgKW and –lgEC50 of congeneric organics.
基金Project supported by the National Natural Science Foundation of China for Young Scientists(Grant No.10904123)the National Natural Science Foundation of China(Grant Nos.10774118 and 10974152)the Special Item Foundation of Educational Committee of Shaanxi Province,China(Grant No.08JK471)
文摘The Ira （n=1-13） clusters are studied using the relativistic density functional method with generalized gradient approximation. A series of low-lying structures with different spin multiplicities have been considered. It is found that all the lowest-energy Ira （n=4-13） geometries prefer non-compact structures rather than compact structure growth pattern. And the cube structure is a very stable cell for the lowest-energy Ira （n 〉 8） clusters. The second-order difference of energy, the vertical ionization potentials, the electron affinities and the atomic average magnetic moments for the lowest-energy Ira geometries all show odd even alternative behaviours.
基金the National Key Research and Development Program of China(Grant Number 2021YFB1714600)the National Natural Science Foundation of China(Grant Number 52075195)the Fundamental Research Funds for the Central Universities,China through Program No.2172019kfyXJJS078.
文摘With the continuous advancement in topology optimization and additive manufacturing(AM)technology,the capability to fabricate functionally graded materials and intricate cellular structures with spatially varying microstructures has grown significantly.However,a critical challenge is encountered in the design of these structures–the absence of robust interface connections between adjacent microstructures,potentially resulting in diminished efficiency or macroscopic failure.A Hybrid Level Set Method(HLSM)is proposed,specifically designed to enhance connectivity among non-uniform microstructures,contributing to the design of functionally graded cellular structures.The HLSM introduces a pioneering algorithm for effectively blending heterogeneous microstructure interfaces.Initially,an interpolation algorithm is presented to construct transition microstructures seamlessly connected on both sides.Subsequently,the algorithm enables the morphing of non-uniform unit cells to seamlessly adapt to interconnected adjacent microstructures.The method,seamlessly integrated into a multi-scale topology optimization framework using the level set method,exhibits its efficacy through numerical examples,showcasing its prowess in optimizing 2D and 3D functionally graded materials(FGM)and multi-scale topology optimization.In essence,the pressing issue of interface connections in complex structure design is not only addressed but also a robust methodology is introduced,substantiated by numerical evidence,advancing optimization capabilities in the realm of functionally graded materials and cellular structures.
文摘Many materials have been used in nanostructured devices;the goal of attaining high-efficiency thin-film solar cells in such a way has yet to be achieved. Heterojunctions based on ZnO/Cu2O oxides have recently emerged as promising materials for high-efficiency nanostructured devices. In this work, we are interested in the characterization of the surface and interface through nano-scale modeling based on ab initio (Density Functional Theory (DFT), Local Density Approximation (LDA), Generalized Gradient Approximation (GGA-PBE), and Pseudopotential (PP)). This study aims also to build a supercell containing a ZnO/Cu2O heterojunction and study the structural properties and the discontinuity of the valence band (band offset) from a semiconductor to an-other. We investigate crystal terminations of ZnO (0001) and Cu2O (0001). We calculate the energies of the polar surfaces and the work function in the c-axis for both oxides. We built a zinc oxide layer in the wurtzite structure along the [0001] direction, on which we placed a copper oxide layer in the hexagonal structure (CdI2-type). We choose the method of Van de Walle and Martin to calcu-late the energy offset. This approach fits well with the DFT. Our calculations give us a value that corresponds to other experimental and theoretical values.
文摘We report results from ab-initio, self-consistent density functional theory (DFT) calculations of electronic, transport and bulk properties of rock salt magnesium sulfide (MgS). In the absence of experimental data on these properties, except for the bulk modulus, these results are predictions. Our calculations utilized the Ceperley and Alder local density approximation (LDA) potential and the linear combination of Gaussian orbitals (LCGO). The key difference between our computations and other previous ab-initio DFT ones stems from our use of successively larger basis sets, in consecutive, self-consistent calculations, to attain the ground state of the material. We predicted an indirect (Γ-X) band gap of 3.278 eV for a room temperature lattice constant of 5.200Å. We obtained a predicted low temperature indirect (Γ-X) band gap of 3.512 eV, using the equilibrium lattice constant of 5.183Å. We found a theoretical value of 79.76 GPa for the bulk modulus;it agrees very well with the experimental finding of 78 ±3.7 GPa.
文摘The inherent teaching approach can no longer meet the demands of society.In this paper,current issues within the teaching landscape of architectural engineering technology in higher vocational colleges as well as the policies and teaching demands that formed the basis of this model were analyzed.The study shows the importance of the implementation of the teaching model“promoting teaching and learning through competitions.”This model puts emphasis on the curriculum and teaching resources,while also integrating the teaching process and evaluation with competition.These efforts aim to drive education reform in order to better align with the objectives of vocational education personnel training,while also acting as a reference for similar courses.
文摘This paper is devoted to a new approach—the dynamic response of Soil-Structure System (SSS), the far field of which is discretized by decay or mapped elastodynamic infinite elements, based on scaling modified Bessel shape functions are to be calculated. These elements are appropriate for Soil-Structure Interaction problems, solved in time or frequency domain and can be treated as a new form of the recently proposed elastodynamic infinite elements with united shape functions (EIEUSF) infinite elements. Here the time domain form of the equations of motion is demonstrated and used in the numerical example. In the paper only the formulation of 2D horizontal type infinite elements (HIE) is used, but by similar techniques 2D vertical (VIE) and 2D corner (CIE) infinite elements can also be added. Continuity along the artificial boundary (the line between finite and infinite elements) is discussed as well and the application of the proposed elastodynamical infinite elements in the Finite element method is explained in brief. A numerical example shows the computational efficiency and accuracy of the proposed infinite elements, based on scaling Bessel shape functions.
基金supported by the National Natural Science Foundation of China(No.11572001)。
文摘The stripped solar sail whose membrane is divided into separate narrow membrane strips is believed to have the best structural efficiency.In this paper,the stripped solar sail structure is regarded as an assembly made by connecting a number of boom-strip components in sequence.Considering the coupling effects between booms and membrane strips,an exact and semianalytical method to calculate structural dynamic responses of the stripped solar sail subjected to solar radiation pressure is established.The case study of a 100 m stripped solar sail shows that the stripped architecture helps to reduce the static deflections and amplitudes of the steady-state dynamic response.Larger prestress of the membrane strips will decrease stiffness of the sail and increase amplitudes of the steady-state dynamic response.Increasing thickness of the boom will benefit to stability of the sail and reduce the resonant amplitudes.This proposed semi-analytical method provides an efficient analysis tool for structure design and attitude control of the stripped solar sail.
文摘Electronic structure and magnetic properties of wurtzite ZnO semiconductor doped with rare earth （RE=La, Ce, Pr, Pm, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm and Yb） atoms were studied using spin-polarized density functional theory based on the full-potential linear augmented plane wave （FP-LAPW） method as implemented in the Wien2k code. In this approach the generalized gradient approximation （GGA） was used for the exchange-correlation （XC） potential. Our results showed that the substitution of RE ions in ZnO induced spins polarized localized states in the band gap. Moreover, the studied DMSs compounds retained half metallicity at dopant concentration x=0.625%for most of the studied elements, with 100%spin polarization at the Fermi level （EF）. The total magnetic moments of these compounds existed due to RE 4f states present at EF, while small induced magnetic moments existed on other non-magnetic atoms as well. Finally, the energy difference between far and near configurations was investigated. It was found that the room temperature ferromagnetism was possible for RE-doped ZnO at near configuration. Since the RE-RE separation was long enough （far configuration） for magnetic coupling, the system became paramagnetic or antiferromagnetic ground state.
文摘The precise integration method proposed for linear time-invariant homogeneous dynamic systems can provide accurate numerical results that approach an exact solution at integration points. However, difficulties arise when the algorithm is used for non-homogeneous dynamic systems due to the inverse matrix calculation required. In this paper, the structural dynamic equalibrium equations are converted into a special form, the inverse matrix calculation is replaced by the Crout decomposition method to solve the dynamic equilibrium equations, and the precise integration method without the inverse matrix calculation is obtained. The new algorithm enhances the present precise integration method by improving both the computational accuracy and efficiency. Two numerical examples are given to demonstrate the validity and efficiency of the proposed algorithm.
基金supported by the Natural Science Foundation of Jiangsu Province,China(Grant No.BK20161278)
文摘As is well known,any condition change in a network model will affect the research method and result.This paper studies an arbitrary m×n apple surface network with a pair of non-uniform boundary resistors,which is a complex network that has not been solved before.The research process of this paper consists of four strict basic steps according to RT-V theory.With the breakthrough of matrix transformation and eigenvector solution,two exact potential function formulae and two equivalent resistance formulae are derived.A series of applications and special cases are given to help readers understand the results.In particular,we have drawn eight visualized potential function images,which can intuitively understand the changing characteristics of potential function.The establishment of theoretical results provides a new theoretical basis for related interdisciplinary research.
基金National Natural Science Foundation of China(Nos.11262014,11962021 and 51965051)Inner Mongolia Natural Science Foundation,China(No.2019MS05064)+1 种基金Inner Mongolia Earthquake Administration Director Fund Project,China(No.2019YB06)Inner Mongolia University of Technology Foundation,China(No.2020015)。
文摘Aiming at the reliability analysis of small sample data or implicit structural function,a novel structural reliability analysis model based on support vector machine(SVM)and neural network direct integration method(DNN)is proposed.Firstly,SVM with good small sample learning ability is used to train small sample data,fit structural performance functions and establish regular integration regions.Secondly,DNN is approximated the integral function to achieve multiple integration in the integration region.Finally,structural reliability was obtained by DNN.Numerical examples are investigated to demonstrate the effectiveness of the present method,which provides a feasible way for the structural reliability analysis.
