Compared with front engine vehicle, the windward side’s flow field in cooling model of rear engine bus is complicated and it can’t be calculated by means of 1D model. For this problem, this paper has used Star-CCM t...Compared with front engine vehicle, the windward side’s flow field in cooling model of rear engine bus is complicated and it can’t be calculated by means of 1D model. For this problem, this paper has used Star-CCM to build a 3D simulation model of cooling system, engine compartment and complete vehicle. Then, it had a 1D/3D coupling calculation on cooling system with Kuli software. It could be helpful in the optimization design of the flow field of rear engine compartment and optimization match of cooling system.展开更多
The mining loss rate and dilution rate are the key indicators for the mining technology and management level of mining enterprises. Aiming at the practical problems such as the large workload but inaccurate data of th...The mining loss rate and dilution rate are the key indicators for the mining technology and management level of mining enterprises. Aiming at the practical problems such as the large workload but inaccurate data of the traditional loss and dilution calculation method, this thesis introduces the operating principle and process of calculating the loss rate and dilution rate at the mining fields by adopting geological models. As an example, authors establishes 3D models of orebody units in the exhausted area and mining fields in Yangshu Gold Mine in Liaoning Province, and conduct Boolean calculation among the models to obtain the calculation parameters of loss and dilution, and thereby calculate out the dilution rate and loss rate of the mining fields more quickly and accurately.展开更多
A new method of 3D transient eddy current field calculation is proposed. The Maxwell equations with time component elimination (METCE) are derived under the assumption of magnetic quasi static approximation, especia...A new method of 3D transient eddy current field calculation is proposed. The Maxwell equations with time component elimination (METCE) are derived under the assumption of magnetic quasi static approximation, especially for the sample of low conductivity. Based on METCE, we deduce a more efficient reconstruction algorithm of a 3D transient eddy current field. The computational burden is greatly reduced through the new algorithm, and the computational efficiency is improved. This new algorithm decompounds the space-time variables into two individual variables. The idea is to solve the spatial vector component firstly, and then multiply it by the corresponded time component. The iterative methods based on METCE are introduced to recover the distribution of conductivity in magneto-acoustic tomography. The reconstructed images of conductivity are consistent with the original distribution, which validate the new method.展开更多
Piloti is commonly used in tropical and subtropical climate zones to get high wind velocity and create shadowed areas in order to optimize the living environment of residential blocks,but there are few studies to reve...Piloti is commonly used in tropical and subtropical climate zones to get high wind velocity and create shadowed areas in order to optimize the living environment of residential blocks,but there are few studies to reveal the influence of piloti on the radiant environment of residential blocks systematically. Taking the city of Guangzhou as an example,using 3-D Unsteady State Heat Balance Radiation Calculation Method,this paper shows that the mean radiant temperature( MRT) under piloti area increases with the increase of piloti ratio,and especially when piloti ratio is equal to 100%,the MRT increase trend becomes sharp. The MRT of exposed area decreases with the increase of piloti ratio,especially when piloti ratio reaches 100%,the decrease trend of MRT becomes sharp,which offers the reference for the study on piloti design in subtropical climate zones and further research on living environment by CFD simulation in residential blocks.展开更多
After having laid down the Axiom of Algebra, bringing the creation of the square root of -1 by Euler to the entire circle and thus authorizing a simple notation of the nth roots of unity, the author uses it to organiz...After having laid down the Axiom of Algebra, bringing the creation of the square root of -1 by Euler to the entire circle and thus authorizing a simple notation of the nth roots of unity, the author uses it to organize homogeneous divisions of the limited development of the exponential function, that is opening the way to the use of a whole bunch of new primary functions in Differential Calculus. He then shows how new supercomplex products in dimension 3 make it possible to calculate fractals whose connexity depends on the product considered. We recall the geometry of convex polygons and regular polygons.展开更多
With the development and progress of science and technology,road and bridge design has experienced rapid development,from the initial manual drawing design to the popularity of Computer-Aided Design(CAD),and then to t...With the development and progress of science and technology,road and bridge design has experienced rapid development,from the initial manual drawing design to the popularity of Computer-Aided Design(CAD),and then to today’s digital software design era.Early designers relied on hand-drawn paper design forms which was time-consuming and error-prone.Digital support for road and bridge design not only saves the design time but the design quality has also achieved a qualitative leap.This paper engages in the application of digital technology in road and bridge design,to provide technical reference for China’s road and bridge engineering design units,to promote the popularity of Civil3D and other advanced design software in the field of engineering design and development,ultimately contributing to the sustainable development of China’s road and bridge engineering.展开更多
In order to further achieve the balance between the calculation accuracy and efficiency of the transient analysis of the aero-engine disc cavity system,an Optimized Time-adaptive Aerother-mal Coupling calculation(OTAC...In order to further achieve the balance between the calculation accuracy and efficiency of the transient analysis of the aero-engine disc cavity system,an Optimized Time-adaptive Aerother-mal Coupling calculation(OTAC)method has been proposed.It combines one-dimensional tran-sient calculation of air system,Conventional Sequence Staggered(CSS)method,Time-adaptive Aerothermal Coupling calculation(TAC)method and differential evolution optimization algorithm to obtain an efficient and high-precision aerothermal coupling calculation method of air system.Considering both the heat conduction in the solid domain and the flow in the fluid domain as unsteady states in the OTAC,the interaction of fluid-solid information within a single coupling time step size was implemented based on the CSS method.Furthermore,the coupling time step size was automatically adjusted with the number of iterations by using the Proportional-Integral-Deri vative(PID)controller.Results show that when compared with the traditional loosely coupling method with a fixed time step size,the computational accuracy and efficiency of the OTAC method are improved by 8.9%and 30%,respectively.Compared with the tight coupling calculation,the OTAC method can achieve a speedup of 1 to 2 orders of magnitude,while the calculation error is maintained within 6.1%.展开更多
Ab initio calculations with the self-consistent full-potential linearized augmented-plane-wave method (FLAPW), under generalized gradient approximation, have been carried out to describe the electronic and magnetic ...Ab initio calculations with the self-consistent full-potential linearized augmented-plane-wave method (FLAPW), under generalized gradient approximation, have been carried out to describe the electronic and magnetic properties of 3d transition metal dimers. It predicted the antiferromagneticity of Cr2 and ferromagneticity of other species. The Mn2 dimer was shown to be ferromagnetic coupling with a local magnetic moment of 5μB. retaining the value of its free atom state. The V2 and Ni2 exhibited low spin-polarization with local magnetic moment of only 1μB per atom. On the other hand, Fe2 and Co2 were highly spin-polarized with local magnetic moments of 3 and 2μB.展开更多
Based on the statistical model for the tensile statistical strength of unidirectional composite materials and the stress analysis of 3-D braided composites, a new method is proposed to calculate the tensile statistica...Based on the statistical model for the tensile statistical strength of unidirectional composite materials and the stress analysis of 3-D braided composites, a new method is proposed to calculate the tensile statistical strength of the 3-D braided compos- ites. With this method, the strength of 3-D braided composites can be calculated with very large accuracy, and the statistical parameters of 3-D braided composites can be determined. The numerical result shows that the tensile statistical strength of 3-D braided composites can be predicted using this method.展开更多
A three-dimensional viscous code has been developed to solve Reynolds-averaged Navier-Stokes equations. The governing equations in finite volume form are solved by two-step Runge-Kutta scheme with implicit residual sm...A three-dimensional viscous code has been developed to solve Reynolds-averaged Navier-Stokes equations. The governing equations in finite volume form are solved by two-step Runge-Kutta scheme with implicit residual smoothing. The eddy viscous is obtained using the Baldwin-Lomax model. A prediction of the 3-D turbulent flow and the performance in the “all-over controlled vortex distribution” centrifugal impeller with a vaneless diffuser has been made for the compressor at design and off-design condition. The predicted effi-ciency is a little higher than the experiment data. These results suggest that the present calculation code is able to determine the flow development in the impeller and also the turbulence model in the centrifugal im-peller should be improved.展开更多
Following the Materials Genome Initiative project,materials research has embarked a new research paradigm centered around material repositories,significantly accelerating the discovery of novel materials,such as therm...Following the Materials Genome Initiative project,materials research has embarked a new research paradigm centered around material repositories,significantly accelerating the discovery of novel materials,such as thermoelectrics.Thermoelectric materials,capable of directly converting heat into electricity,are garnering increasing attention in applications like waste heat recovery and refrigeration.To facilitate research in this emerging paradigm,we have established the Materials Hub with Three-Dimensional Structures(MatHub-3d)repository,which serves as the foundation for high-throughput(HTP)calculations,property analysis,and the design of thermoelectric materials.In this review,we summarize recent advancements in thermoelectric materials powered by the MatHub-3d,specifically HTP calculations of transport properties and material design on key factors.For HTP calculations,we develop the electrical transport package for HTP purpose,and utilize it for materials screening.In some works,we investigate the relationship between transport properties and chemical bonds for particular types of thermoelectric compounds based on HTP results,enhancing the fundamental understanding about interested compounds.In our work associated with material design,we primarily utilize key factors beyond transport properties to further expedite materials screening and speedily identify specific materials for further theoretical/experimental analyses.Finally,we discuss the future developments of the MatHub-3d and the evolving directions of database-driven thermoelectric research.展开更多
The inferior conductivity and drastic volume expansion of silicon still remain the bottleneck in achieving high energy density Lithium-ion Batteries(LIBs).The design of the three-dimensional structure of electrodes by...The inferior conductivity and drastic volume expansion of silicon still remain the bottleneck in achieving high energy density Lithium-ion Batteries(LIBs).The design of the three-dimensional structure of electrodes by compositing silicon and carbon materials has been employed to tackle the above challenges,however,the exorbitant costs and the uncertainty of the conductive structure persist,leaving ample room for improvement.Herein,silicon nanoparticles were innovatively composited with eco-friendly biochar sourced from cotton to fabricate a 3D globally consecutive conductive network.The network serves a dual purpose:enhancing overall electrode conductivity and serving as a scaffold to maintain electrode integrity.The conductivity of the network was further augmented by introducing P-doping at the optimum doping temperature of 350℃.Unlike the local conductive sites formed by the mere mixing of silicon and conductive agents,the consecutive network can affirm the improvement of the conductivity at a macro level.Moreover,first-principle calculations further validated that the rapid diffusion of Li^(+)is attributed to the tailored electronic microstructure and charge rearrangement of the fiber.The prepared consecutive conductive Si@P-doped carbonized cotton fiber anode outperforms the inconsecutive Si@Graphite anode in both cycling performance(capacity retention of 1777.15 mAh g^(-1) vs.682.56 mAh g^(-1) after 150 cycles at 0.3 C)and rate performance(1244.24 mAh g^(-1) vs.370.28 mAh g^(-1) at 2.0 C).The findings of this study may open up new avenues for the development of globally interconnected conductive networks in Si-based anodes,thereby enabling the fabrication of high-performance LIBs.展开更多
A simple approach to calculate the amplitude component of a wave front propagating in space from a hologram is proposed. It is able to calculate the amplitude distribution on a plane at any distance rapidly using a st...A simple approach to calculate the amplitude component of a wave front propagating in space from a hologram is proposed. It is able to calculate the amplitude distribution on a plane at any distance rapidly using a standard GPU. This is useful for analyzing and reconstructing the 3D image encoded on a hologram.展开更多
The structures and isomerization of magnesium fluorosilylenoid H2SiFMgF were investigated by ab initio molecular orbital theory. Four equilibrium structures and three isomeric transition states were located and fully ...The structures and isomerization of magnesium fluorosilylenoid H2SiFMgF were investigated by ab initio molecular orbital theory. Four equilibrium structures and three isomeric transition states were located and fully optimized at the B3LYP/6-31G(d,p) and G3MP2B3 levels, respectively. Based on the B3LYP/6- 31G(d,p) optimized geometries, harmonic frequencies of various structures were obtained and 29Si chemical shifts were calculated. The solvent effects were investigated by means of the polarizable continuum model using THF as a solvent at B3LYP/6-31G(d,p) level. Isomerization paths for isomers were confirmed by intrinsic reaction coordinate calculations. The calculated results show that tetrahedral structure has the lowest energy and is the most stable; tetrahedral, three-membered ring, and p-complex structures are suggested to be the experimentally detectable ones; and a-complex structure has the highest energy and will not exist.展开更多
Three-dimentional(3D)transition metal selenides with sufficient channels could produce significant superiority on enhancing reaction kinetics for sodium-ion batteries.However,the thorough exploration of 3D architectur...Three-dimentional(3D)transition metal selenides with sufficient channels could produce significant superiority on enhancing reaction kinetics for sodium-ion batteries.However,the thorough exploration of 3D architecture with a facile strategy is still challenging.Here we report that a polycrystalline Cu_(2-x)Se film was epitaxial grown on(220)facets-exposed Cu by direct selenization of a nanoporous Cu skeleton,which is obtained by dealloying rolled Cu Mn@Cu alloy foil.Density functional theory calculation result shows strong adsorption energy for Se atoms on Cu(220)planes during selenization reaction,rendering a low energy consumption.By virtue of this core-shell 3D nanoporous architecture to offer abundant active sites and endow fast electron/ion transportation,the nanoporous Cu_(2-x)Se@Cu-0.15 composite electrode exhibits remarkable sodium-ion storage properties with high reversible capacity of 950.6μAh/cm^(2)at 50μA/cm^(2),suprior rate capability of 457.6μAh/cm^(2)at 500μA/cm^(2),as well as an ultra-long stability at a high current density.Mechanism investigation reveals that the electrochemical reaction is a typical conversion-type reaction with different intermediates.This novel electrode synthetic strategy provides useful instructions to design the high-performance anode material for sodium-ion batteries.展开更多
文摘Compared with front engine vehicle, the windward side’s flow field in cooling model of rear engine bus is complicated and it can’t be calculated by means of 1D model. For this problem, this paper has used Star-CCM to build a 3D simulation model of cooling system, engine compartment and complete vehicle. Then, it had a 1D/3D coupling calculation on cooling system with Kuli software. It could be helpful in the optimization design of the flow field of rear engine compartment and optimization match of cooling system.
文摘The mining loss rate and dilution rate are the key indicators for the mining technology and management level of mining enterprises. Aiming at the practical problems such as the large workload but inaccurate data of the traditional loss and dilution calculation method, this thesis introduces the operating principle and process of calculating the loss rate and dilution rate at the mining fields by adopting geological models. As an example, authors establishes 3D models of orebody units in the exhausted area and mining fields in Yangshu Gold Mine in Liaoning Province, and conduct Boolean calculation among the models to obtain the calculation parameters of loss and dilution, and thereby calculate out the dilution rate and loss rate of the mining fields more quickly and accurately.
基金Supported by the National Natural Science Foundation of China under Grant Nos 51137004,61427806 and 51577184the Equipment Development Project of Chinese Academy of Sciences under Grant No YZ201507
文摘A new method of 3D transient eddy current field calculation is proposed. The Maxwell equations with time component elimination (METCE) are derived under the assumption of magnetic quasi static approximation, especially for the sample of low conductivity. Based on METCE, we deduce a more efficient reconstruction algorithm of a 3D transient eddy current field. The computational burden is greatly reduced through the new algorithm, and the computational efficiency is improved. This new algorithm decompounds the space-time variables into two individual variables. The idea is to solve the spatial vector component firstly, and then multiply it by the corresponded time component. The iterative methods based on METCE are introduced to recover the distribution of conductivity in magneto-acoustic tomography. The reconstructed images of conductivity are consistent with the original distribution, which validate the new method.
基金Sponsored by the Strategic Japanese-Chinese Cooperation Program (Grant No.2011DFA91210)the Fundamental Research Funds for the Central Universities (Grant No.HIT.NSRIF.2014075),the Fundamental Research Funds for the Central Universities (Grant No.HIT.KISTP.201419)the Natural Science Foundation of Heilongjiang Province (Grant No.E201316)
文摘Piloti is commonly used in tropical and subtropical climate zones to get high wind velocity and create shadowed areas in order to optimize the living environment of residential blocks,but there are few studies to reveal the influence of piloti on the radiant environment of residential blocks systematically. Taking the city of Guangzhou as an example,using 3-D Unsteady State Heat Balance Radiation Calculation Method,this paper shows that the mean radiant temperature( MRT) under piloti area increases with the increase of piloti ratio,and especially when piloti ratio is equal to 100%,the MRT increase trend becomes sharp. The MRT of exposed area decreases with the increase of piloti ratio,especially when piloti ratio reaches 100%,the decrease trend of MRT becomes sharp,which offers the reference for the study on piloti design in subtropical climate zones and further research on living environment by CFD simulation in residential blocks.
文摘After having laid down the Axiom of Algebra, bringing the creation of the square root of -1 by Euler to the entire circle and thus authorizing a simple notation of the nth roots of unity, the author uses it to organize homogeneous divisions of the limited development of the exponential function, that is opening the way to the use of a whole bunch of new primary functions in Differential Calculus. He then shows how new supercomplex products in dimension 3 make it possible to calculate fractals whose connexity depends on the product considered. We recall the geometry of convex polygons and regular polygons.
文摘With the development and progress of science and technology,road and bridge design has experienced rapid development,from the initial manual drawing design to the popularity of Computer-Aided Design(CAD),and then to today’s digital software design era.Early designers relied on hand-drawn paper design forms which was time-consuming and error-prone.Digital support for road and bridge design not only saves the design time but the design quality has also achieved a qualitative leap.This paper engages in the application of digital technology in road and bridge design,to provide technical reference for China’s road and bridge engineering design units,to promote the popularity of Civil3D and other advanced design software in the field of engineering design and development,ultimately contributing to the sustainable development of China’s road and bridge engineering.
基金support of the National Natural Science Foundation of China (No.52007002)the Science Center for Gas Turbine Project,China (No.P2022-A-II-007-001)the Fundamental Research Funds for the Central Universities,China (No.NS2023010).
文摘In order to further achieve the balance between the calculation accuracy and efficiency of the transient analysis of the aero-engine disc cavity system,an Optimized Time-adaptive Aerother-mal Coupling calculation(OTAC)method has been proposed.It combines one-dimensional tran-sient calculation of air system,Conventional Sequence Staggered(CSS)method,Time-adaptive Aerothermal Coupling calculation(TAC)method and differential evolution optimization algorithm to obtain an efficient and high-precision aerothermal coupling calculation method of air system.Considering both the heat conduction in the solid domain and the flow in the fluid domain as unsteady states in the OTAC,the interaction of fluid-solid information within a single coupling time step size was implemented based on the CSS method.Furthermore,the coupling time step size was automatically adjusted with the number of iterations by using the Proportional-Integral-Deri vative(PID)controller.Results show that when compared with the traditional loosely coupling method with a fixed time step size,the computational accuracy and efficiency of the OTAC method are improved by 8.9%and 30%,respectively.Compared with the tight coupling calculation,the OTAC method can achieve a speedup of 1 to 2 orders of magnitude,while the calculation error is maintained within 6.1%.
文摘Ab initio calculations with the self-consistent full-potential linearized augmented-plane-wave method (FLAPW), under generalized gradient approximation, have been carried out to describe the electronic and magnetic properties of 3d transition metal dimers. It predicted the antiferromagneticity of Cr2 and ferromagneticity of other species. The Mn2 dimer was shown to be ferromagnetic coupling with a local magnetic moment of 5μB. retaining the value of its free atom state. The V2 and Ni2 exhibited low spin-polarization with local magnetic moment of only 1μB per atom. On the other hand, Fe2 and Co2 were highly spin-polarized with local magnetic moments of 3 and 2μB.
基金Supported by the National Natural Science Foundation of China(51075031)
文摘Based on the statistical model for the tensile statistical strength of unidirectional composite materials and the stress analysis of 3-D braided composites, a new method is proposed to calculate the tensile statistical strength of the 3-D braided compos- ites. With this method, the strength of 3-D braided composites can be calculated with very large accuracy, and the statistical parameters of 3-D braided composites can be determined. The numerical result shows that the tensile statistical strength of 3-D braided composites can be predicted using this method.
文摘A three-dimensional viscous code has been developed to solve Reynolds-averaged Navier-Stokes equations. The governing equations in finite volume form are solved by two-step Runge-Kutta scheme with implicit residual smoothing. The eddy viscous is obtained using the Baldwin-Lomax model. A prediction of the 3-D turbulent flow and the performance in the “all-over controlled vortex distribution” centrifugal impeller with a vaneless diffuser has been made for the compressor at design and off-design condition. The predicted effi-ciency is a little higher than the experiment data. These results suggest that the present calculation code is able to determine the flow development in the impeller and also the turbulence model in the centrifugal im-peller should be improved.
基金supported by the National Key Research and Development Program of China(2021YFB3502200,2018YFB0703600,and 2019YFA0704901)the National Natural Science Foundation of China(52172216,92163212,and 12174242)+3 种基金the Key Research Project of Zhejiang Laboratory(2021PE0AC02)Zhang W also acknowledges the support from Guangdong Innovation Research Team Project(2017ZT07C062)Guangdong Provincial Key-Lab program(2019B030301001)Shenzhen Municipal Key-Lab program(ZDSYS20190902092905285).
文摘Following the Materials Genome Initiative project,materials research has embarked a new research paradigm centered around material repositories,significantly accelerating the discovery of novel materials,such as thermoelectrics.Thermoelectric materials,capable of directly converting heat into electricity,are garnering increasing attention in applications like waste heat recovery and refrigeration.To facilitate research in this emerging paradigm,we have established the Materials Hub with Three-Dimensional Structures(MatHub-3d)repository,which serves as the foundation for high-throughput(HTP)calculations,property analysis,and the design of thermoelectric materials.In this review,we summarize recent advancements in thermoelectric materials powered by the MatHub-3d,specifically HTP calculations of transport properties and material design on key factors.For HTP calculations,we develop the electrical transport package for HTP purpose,and utilize it for materials screening.In some works,we investigate the relationship between transport properties and chemical bonds for particular types of thermoelectric compounds based on HTP results,enhancing the fundamental understanding about interested compounds.In our work associated with material design,we primarily utilize key factors beyond transport properties to further expedite materials screening and speedily identify specific materials for further theoretical/experimental analyses.Finally,we discuss the future developments of the MatHub-3d and the evolving directions of database-driven thermoelectric research.
基金supported by the National Natural Science Foundation of China(No.12205252)the Basic Public Welfare Re-search Special Project of Zhejiang Province(No.LZY22B040001)+4 种基金the Quzhou Science and Technology Plan Project(No.2022K39)Science and Technology Project of Quzhou Research Institute,Zhejiang University(Nos.IZQ2021KJ2032,IZQ2022KJ3014,and IZQ2022KJ3002)Independent scientific Research Project of Quzhou Research Institute,Zhejiang University(No.IZQ2021RCZX007)New“115 talents”Project ofQuzhou,National Nature Science Foundation of China(No.52172244)Fundamental Research Funds for the Central University(No.226202200053).
文摘The inferior conductivity and drastic volume expansion of silicon still remain the bottleneck in achieving high energy density Lithium-ion Batteries(LIBs).The design of the three-dimensional structure of electrodes by compositing silicon and carbon materials has been employed to tackle the above challenges,however,the exorbitant costs and the uncertainty of the conductive structure persist,leaving ample room for improvement.Herein,silicon nanoparticles were innovatively composited with eco-friendly biochar sourced from cotton to fabricate a 3D globally consecutive conductive network.The network serves a dual purpose:enhancing overall electrode conductivity and serving as a scaffold to maintain electrode integrity.The conductivity of the network was further augmented by introducing P-doping at the optimum doping temperature of 350℃.Unlike the local conductive sites formed by the mere mixing of silicon and conductive agents,the consecutive network can affirm the improvement of the conductivity at a macro level.Moreover,first-principle calculations further validated that the rapid diffusion of Li^(+)is attributed to the tailored electronic microstructure and charge rearrangement of the fiber.The prepared consecutive conductive Si@P-doped carbonized cotton fiber anode outperforms the inconsecutive Si@Graphite anode in both cycling performance(capacity retention of 1777.15 mAh g^(-1) vs.682.56 mAh g^(-1) after 150 cycles at 0.3 C)and rate performance(1244.24 mAh g^(-1) vs.370.28 mAh g^(-1) at 2.0 C).The findings of this study may open up new avenues for the development of globally interconnected conductive networks in Si-based anodes,thereby enabling the fabrication of high-performance LIBs.
基金the UK Engineering and Physical Sciences Research Council (EPSRC) for the support through the Platform Grant in Liquid Crystal Photonics
文摘A simple approach to calculate the amplitude component of a wave front propagating in space from a hologram is proposed. It is able to calculate the amplitude distribution on a plane at any distance rapidly using a standard GPU. This is useful for analyzing and reconstructing the 3D image encoded on a hologram.
基金ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China (No.20574043) and the Natural Science Foundation of Shandong Province (No.Z2007B02).
文摘The structures and isomerization of magnesium fluorosilylenoid H2SiFMgF were investigated by ab initio molecular orbital theory. Four equilibrium structures and three isomeric transition states were located and fully optimized at the B3LYP/6-31G(d,p) and G3MP2B3 levels, respectively. Based on the B3LYP/6- 31G(d,p) optimized geometries, harmonic frequencies of various structures were obtained and 29Si chemical shifts were calculated. The solvent effects were investigated by means of the polarizable continuum model using THF as a solvent at B3LYP/6-31G(d,p) level. Isomerization paths for isomers were confirmed by intrinsic reaction coordinate calculations. The calculated results show that tetrahedral structure has the lowest energy and is the most stable; tetrahedral, three-membered ring, and p-complex structures are suggested to be the experimentally detectable ones; and a-complex structure has the highest energy and will not exist.
基金financially supported by the National Natural Science Foundation of China(Nos.52271011,52102291,52101251)。
文摘Three-dimentional(3D)transition metal selenides with sufficient channels could produce significant superiority on enhancing reaction kinetics for sodium-ion batteries.However,the thorough exploration of 3D architecture with a facile strategy is still challenging.Here we report that a polycrystalline Cu_(2-x)Se film was epitaxial grown on(220)facets-exposed Cu by direct selenization of a nanoporous Cu skeleton,which is obtained by dealloying rolled Cu Mn@Cu alloy foil.Density functional theory calculation result shows strong adsorption energy for Se atoms on Cu(220)planes during selenization reaction,rendering a low energy consumption.By virtue of this core-shell 3D nanoporous architecture to offer abundant active sites and endow fast electron/ion transportation,the nanoporous Cu_(2-x)Se@Cu-0.15 composite electrode exhibits remarkable sodium-ion storage properties with high reversible capacity of 950.6μAh/cm^(2)at 50μA/cm^(2),suprior rate capability of 457.6μAh/cm^(2)at 500μA/cm^(2),as well as an ultra-long stability at a high current density.Mechanism investigation reveals that the electrochemical reaction is a typical conversion-type reaction with different intermediates.This novel electrode synthetic strategy provides useful instructions to design the high-performance anode material for sodium-ion batteries.