We have examined the theoretical implications of combining two main and three auxiliary ligands to form several Ir(Ⅲ)complexes featuring a transition metal as their core atom to identify some appropriate organic ligh...We have examined the theoretical implications of combining two main and three auxiliary ligands to form several Ir(Ⅲ)complexes featuring a transition metal as their core atom to identify some appropriate organic lightemitting diode(OLED)materials.By utilizing electronic structure,frontier molecular orbitals,minimum single-line absorption,triplet excited states,and emission spectral data derived from the density functional theory,the usefulness of these Ir(Ⅲ)complexes,including(piq)_(2)Ir(acac),(piq)_(2)Ir(tmd),(piq)_(2)Ir(tpip),(fpiq)_(2)Ir(acac),(fpiq)_(2)Ir(tmd),and(fpiq)_(2)Ir(tpip),in OLEDs was examined,where piq=1-phenylisoquinoline,fpiq=1-(4-fluorophenyl)isoquinoline,acac=(3Z)-4-hydroxypent-3-en-2-one,tmd=(4Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one,and tpip=tetraphenylimido-diphosphonate.These complexes all have low-efficiency roll-off properties,especially(fpiq)_(2)Ir(tpip).Some researchers have successfully synthesized complexes extremely similar to(piq)_(2)Ir(acac)through the Suzuki-Miyaura coupling reaction.展开更多
Recent advancements in additive manufacturing(AM)have revolutionized the design and production of complex engineering microstructures.Despite these advancements,their mathematical modeling and computational analysis r...Recent advancements in additive manufacturing(AM)have revolutionized the design and production of complex engineering microstructures.Despite these advancements,their mathematical modeling and computational analysis remain significant challenges.This research aims to develop an effective computational method for analyzing the free vibration of functionally graded(FG)microplates under high temperatures while resting on a Pasternak foundation(PF).This formulation leverages a new thirdorder shear deformation theory(new TSDT)for improved accuracy without requiring shear correction factors.Additionally,the modified couple stress theory(MCST)is incorporated to account for sizedependent effects in microplates.The PF is characterized by two parameters including spring stiffness(k_(w))and shear layer stiffness(k_(s)).To validate the proposed method,the results obtained are compared with those of the existing literature.Furthermore,numerical examples explore the influence of various factors on the high-temperature free vibration of FG microplates.These factors include the length scale parameter(l),geometric dimensions,material properties,and the presence of the elastic foundation.The findings significantly enhance our comprehension of the free vibration of FG microplates in high thermal environments.In addition,the findings significantly enhance our comprehension of the free vibration of FG microplates in high thermal environments.In addition,the results of this research will have great potential in military and defense applications such as components of submarines,fighter aircraft,and missiles.展开更多
Polarons are widely considered to play a crucial role in the charge transport and photocatalytic performance of materials,but the mechanisms of their formation and the underlying driving factors remain a matter of con...Polarons are widely considered to play a crucial role in the charge transport and photocatalytic performance of materials,but the mechanisms of their formation and the underlying driving factors remain a matter of controversy.This study delves into the formation of polarons in different crystalline forms of TiO_(2) and their connection with the materials'structure.By employing density functional theory calculations with on-site Coulomb interaction correction(DFT+U),we provide a detailed analysis of the electronic polarization behavior in the anatase and rutile forms of TiO_(2).We focus on the polarization properties of defect-induced and photoexcited excess electrons on various TiO_(2) surfaces.The results reveal that the defect electrons can form small polarons on the anatase TiO_(2)(101)surface,while on the rutile TiO_(2)(110)surface,both small and large polarons(hybrid-state polarons)are formed.Photoexcited electrons are capable of forming both small and large polarons on the surfaces of both crystal types.The analysis indicates that the differences in polaron distribution are primarily determined by the intrinsic properties of the crystals;the structural and symmetry differences between anatase and rutile TiO_(2) lead to the distinct polaron behaviors.Further investigation suggests that the polarization behavior of defect electrons is also related to the arrangement of electron orbitals around the Ti atoms,while the polarization of photoexcited electrons is mainly facilitated by the lattice distortions.These findings elucidate the formation mechanisms of different types of polarons and may contribute to understanding the performance of TiO_(2)in different fields.展开更多
An analytical method for analyzing the thermal vibration of multi-directional functionally graded porous rectangular plates in fluid media with novel porosity patterns is developed in this study.Mechanical properties ...An analytical method for analyzing the thermal vibration of multi-directional functionally graded porous rectangular plates in fluid media with novel porosity patterns is developed in this study.Mechanical properties of MFG porous plates change according to the length,width,and thickness directions for various materials and the porosity distribution which can be widely applied in many fields of engineering and defence technology.Especially,new porous rules that depend on spatial coordinates and grading indexes are proposed in the present work.Applying Hamilton's principle and the refined higher-order shear deformation plate theory,the governing equation of motion of an MFG porous rectangular plate in a fluid medium(the fluid-plate system)is obtained.The fluid velocity potential is derived from the boundary conditions of the fluid-plate system and is used to compute the extra mass.The GalerkinVlasov solution is used to solve and give natural frequencies of MFG porous plates with various boundary conditions in a fluid medium.The validity and reliability of the suggested method are confirmed by comparing numerical results of the present work with those from available works in the literature.The effects of different parameters on the thermal vibration response of MFG porous rectangular plates are studied in detail.These findings demonstrate that the behavior of the structure within a liquid medium differs significantly from that within a vacuum medium.Thereby,they offer appropriate operational approaches for the structure when employed in various mediums.展开更多
Chemical concepts such as structure,bonding,reactivity,etc.have been widely used in the literature and text books to appreciate molecular properties and chemical transformations.Even though modern theoretical and comp...Chemical concepts such as structure,bonding,reactivity,etc.have been widely used in the literature and text books to appreciate molecular properties and chemical transformations.Even though modern theoretical and computational chemistry is well established from the perspective of accuracy and complexity,how to quantify these concepts is a still unresolved task.Conceptual density functional theory and its related recent developments provide unique opportunities to tackle this problem.In this Special Issue,27 contributions from top investigators over the world are collected to highlight the state-of-art research on this topic,which not only showcases the status of where we are now but also unveils a number to possible future directions to be pursued.展开更多
Various incorporation of Au in pyrite and its effects on the geometrical structure,electronic structure and flotability of pyrite were theoretically investigated and fully discussed by performing density functional th...Various incorporation of Au in pyrite and its effects on the geometrical structure,electronic structure and flotability of pyrite were theoretically investigated and fully discussed by performing density functional theory(DFT).The calculated incorporation energy shows that gold would most likely exist in pyrite via incorporating into interstitial lattice sites in the absence of As impurity.As a result of incorporated Au,the covalence levels of the S—Fe and S—S bonds are changed,and the tonicity of Au—S bonds and antibonding of Au—Fe bonds are found to form in the pyrite,which would change the natural flotability of pyrite.The Au impurity energy levels are introduced into the energy band and result in the transformation of pyrite semiconductivity type.The calculated band-gap value suggests that the incorporated Au significantly decreases pyrite semiconductivity level,which enhances the formation and the adsorption stability of dixanthogen during pyrite flotation.The DOS results reveal that the stability and depression difficulty level of pyrites increases in the following order:Fe_(32)S_(63)As<Fe_(32)S_(64)<Fe_(32)S_(63)As Au<Fe_(32)S_(64)Au.展开更多
Based on the pseudo potential plane-wave method of density functional theory （DFT）, Ti1-xNbxAk （x=0, 0.062 5, 0.083 3, 0.125, 0.250） crystals＇ geometry structure, elastic constants, electronic structure and Mulli...Based on the pseudo potential plane-wave method of density functional theory （DFT）, Ti1-xNbxAk （x=0, 0.062 5, 0.083 3, 0.125, 0.250） crystals＇ geometry structure, elastic constants, electronic structure and Mulliken populations were calculated, and the effects of doping on the geometric structure, electronic structure and bond strength were systematically analyzed. The results show that the influence of Nb on the geometric structure is little in terms of the plasticity, and with the increase of Nb content, the covalent bond strength remarkably reduces, and Ti-Al, Nb-M （M=Ti, Al） and other hybrid bonds enhance; meanwhile, the peak district increases and the pseudo-energy gap first decreases and then increases, the overall band structure narrows, the covalent bond and direction of bonds reduce. The population analysis also shows that the results are consistent with the electronic structure analysis. The density of states of TiAINb shows that Nb doping can enhance the activity of Al and benefit the form of Al2O3 film. All the calculations reveal that the room temperature plasticity and the antioxidation properties of the compounds can be improved with the Nb content of 8.33%-12.5% （mole fraction）.展开更多
Pyrite （FeS2） bulk and （100） surface properties and the oxygen adsorption on the surface were studied by using density functional theory methods. The results show that in the formation of FeS2 （100） surface, the...Pyrite （FeS2） bulk and （100） surface properties and the oxygen adsorption on the surface were studied by using density functional theory methods. The results show that in the formation of FeS2 （100） surface, there exists a process of electron transfer from Fe dangling bond to S dangling bond. In this situation, surface Fe and S atoms have more ionic properties. Both Fe2+ and S2- have high electrochemistry reduction activity, which is the base for oxygen adsorption. From the viewpoint of adsorption energy, the parallel form oxygen adsorption is in preference. The result also shows that the state of oxygen absorbed on FeS2 surface acts as peroxides rather than O2.展开更多
This study focusses on establishing the finite element model based on a new hyperbolic sheareformation theory to investigate the static bending,free vibration,and buckling of the functionally graded sandwich plates wi...This study focusses on establishing the finite element model based on a new hyperbolic sheareformation theory to investigate the static bending,free vibration,and buckling of the functionally graded sandwich plates with porosity.The novel sandwich plate consists of one homogenous ceramic core and two different functionally graded face sheets which can be widely applied in many fields of engineering and defence technology.The discrete governing equations of motion are carried out via Hamilton’s principle and finite element method.The computation program is coded in MATLAB software and used to study the mechanical behavior of the functionally graded sandwich plate with porosity.The present finite element algorithm can be employed to study the plates with arbitrary shape and boundary conditions.The obtained results are compared with available results in the literature to confirm the reliability of the present algorithm.Also,a comprehensive investigation of the effects of several parameters on the bending,free vibration,and buckling response of functionally graded sandwich plates is presented.The numerical results shows that the distribution of porosity plays significant role on the mechanical behavior of the functionally graded sandwich plates。展开更多
In Quantum Information Theory(QIT) the classical measures of information content in probability distributions are replaced by the corresponding resultant entropic descriptors containing the nonclassical terms generate...In Quantum Information Theory(QIT) the classical measures of information content in probability distributions are replaced by the corresponding resultant entropic descriptors containing the nonclassical terms generated by the state phase or its gradient(electronic current). The classical Shannon(S[p]) and Fisher(I[p]) information terms probe the entropic content of incoherent local events of the particle localization, embodied in the probability distribution p, while their nonclassical phase-companions, S[ Φ ] and I[ Φ ], provide relevant coherence information supplements.Thermodynamic-like couplings between the entropic and energetic descriptors of molecular states are shown to be precluded by the principles of quantum mechanics. The maximum of resultant entropy determines the phase-equilibrium state, defined by "thermodynamic" phase related to electronic density,which can be used to describe reactants in hypothetical stages of a bimolecular chemical reaction.Information channels of molecular systems and their entropic bond indices are summarized, the complete-bridge propagations are examined, and sequential cascades involving the complete sets of the atomic-orbital intermediates are interpreted as Markov chains. The QIT description is applied to reactive systems R = A―B, composed of the Acidic(A) and Basic(B) reactants. The electronegativity equalization processes are investigated and implications of the concerted patterns of electronic flows in equilibrium states of the complementarily arranged substrates are investigated. Quantum communications between reactants are explored and the QIT descriptors of the A―B bond multiplicity/composition are extracted.展开更多
This manuscript presents the comprehensive study of thickness stretching effects on the free vibration,static stability and bending of multilayer functionally graded(FG)carbon nanotubes reinforced composite(CNTRC)nano...This manuscript presents the comprehensive study of thickness stretching effects on the free vibration,static stability and bending of multilayer functionally graded(FG)carbon nanotubes reinforced composite(CNTRC)nanoplates.The nanoscale and microstructure influences are considered through a modified nonlocal strain gradient continuum model.Based on power-law functions,four different patterns of CNTs distribution are considered in this analysis,a uniform distribution UD,FG-V CNTRC,FG-X CNTRC,and FG-O CNTRC.A 3D kinematic shear deformation theory is proposed to include the stretching influence,which is neglected in classical theories.Hamilton's principle is applied to derive the governing equations of motion and associated boundary conditions.Analytical solutions are developed based on Galerkin method to solve the governing equilibrium equations based on the generalized higher-order shear deformation theory and the nonlocal strain gradient theory and get the static bending,buckling loads,and natural frequencies of nanoplates.Verification with previous works is presented.A detailed parametric analysis is carried out to highlight the impact of thickness stretching,length scale parameter(nonlocal),material scale parameter(gradient),CNTs distribution pattern,geometry of the plate,various boundary conditions and the total number of layers on the stresses,deformation,critical buckling loads and vibration frequencies.Many new results are also reported in the current study,which will serve as a benchmark for future research.展开更多
This paper for first time proposes an isogeometric analysis (IGA) for free vibration response of bi-directional functionally graded (BDFG) rectangular plates in the fluid medium. Material properties of the BDFG plate ...This paper for first time proposes an isogeometric analysis (IGA) for free vibration response of bi-directional functionally graded (BDFG) rectangular plates in the fluid medium. Material properties of the BDFG plate change in both the thickness and length directions via power-law distributions and Mori-Tanaka model. The governing equation of motion of BDFG plate in the fluid-plate system is formulated basing on Hamilton's principle and the refined quasi three-dimensional (3D) plate theory with improved function f(z). The fluid velocity potential is derived from the boundary conditions of the fluid-plate system and is used to determine the added mass. The discrete system of equations is derived from the Galerkin weak form and numerically analyzed by IGA. The accuracy and reliability of the proposed solutions are verified by comparing the obtained results with those published in the literature. Moreover, the effects of the various parameters such as the interaction boundary condition, geometric parameter, submerged depth of plate, fluid density, fluid level, and the material volume control coefficients on the free vibration behavior of BDFG plate in the fluid medium are investigated in detail. Some major findings regarding the numerical results are withdrawn in conclusions.展开更多
Structural and electronic properties of Pb_(n)Ag_(n)(n=2–12)clusters were investigated by density functional theory with generalized gradient approximation at BLYP level in DMol3 program package.The optimized bimetal...Structural and electronic properties of Pb_(n)Ag_(n)(n=2–12)clusters were investigated by density functional theory with generalized gradient approximation at BLYP level in DMol3 program package.The optimized bimetallic Pb_(n)Ag_(n)(n=2–12)clusters were viewed as the initial structures,then,those were calculated by ab initio molecular dynamics(AIMD)to search possible global minimum energy structures of Pb_(n)Ag_(n)clusters,finally,the ground state structures of Pb_(n)Ag_(n)(n=2–12)clusters were achieved.According to the structural evolution of lowest energy structures,Ag atoms prefer gather in the central sites while Pb atoms prefer external positions in Pb_(n)Ag_(n)(n=2–12)clusters,which is in excellent agreement with experimental results from literature and the application in metallurgy.The average binding energies,HOMO-LUMO gaps,vertical ionization potentials,vertical electron affinities,chemical hardnessη,HOMO orbits,LUMO orbits and density of states of Pb_(n)Ag_(n)(n=2–12)clusters were calculated.The results indicate that the values of HOMO-LUMO gaps,vertical ionization potentials,vertical electron affinities and chemical hardnessηshow obvious odd-even oscillations when n≤5,Pb_(n)Ag_(n)(n=2–12)clusters become less chemically stable and show insulator-to-metal transition with the variation of cluster size n,Pb_(n)Ag_(n)(n≥9)cluster are good candidates to study the properties of PbAg alloys.Those can be well explained by the density of states(DOS)distributions of Pb atoms and Ag atoms between–0.5 Ha and 0.25 Ha in Pb_(n)Ag_(n)(n=2–12)clusters.展开更多
Polynitrogen compounds, comprising only nitrogen atoms, are rare. They are considered as promising candidates of clean(green) high energy density materials because of their high energy content and their sole decomposi...Polynitrogen compounds, comprising only nitrogen atoms, are rare. They are considered as promising candidates of clean(green) high energy density materials because of their high energy content and their sole decomposition product is N_2. Extending the previous work which was on cyclic N_8 isomers, in this study some cyclic N_(10) isomers having 1-4 cycles are considered within the limitations of density functional theory at the levels of B3LYP/6-311++G(d,p) and B3LYP/cc-PVTZ. Some of the structures,including the monocyclic one, decompose by eliminating certain number of N_2 units while some remain intact. All the stable isomers(1-3, 6-8) investigated presently are highly endothermic that they are candidates for clean high energy materials. Certain quantum chemical properties, IR and UV-VIS spectra as well as the specific impulse values for the stable structures are reported.展开更多
The structures, infrared spectra and cation stability of seven 5,5′-azotetrazolate nonmetallic salts are investigated by using B3LYP method with 6-311+G (d) basis set. The salts are guanidinium (GZT), aminoguanidiniu...The structures, infrared spectra and cation stability of seven 5,5′-azotetrazolate nonmetallic salts are investigated by using B3LYP method with 6-311+G (d) basis set. The salts are guanidinium (GZT), aminoguanidinium (AGZT), diaminoguanidinium (DAGZT), triaminoguanidinium (TAGZT), azidoformamidinium (AFZT), ammonium (AZT), and hydrazinium (HZT), respectively. The calculated results indicate that the carbon and nitrogen atoms of the cations in seven nonmetallic salts are characterized to be sp2 hybrid atoms, and the ranges of characteristic absorption peaks in IR spectra of the seven nonmetallic salts are approximative consistent. All their cations are stable and their stabilities decrease with the increase in their nitrogen contents.展开更多
This article presents the investigation of nonlinear vibration analysis of tapered porous functionally graded skew(TPFGS)plate considering the effects of geometrical non-uniformities to optimize the thickness in the s...This article presents the investigation of nonlinear vibration analysis of tapered porous functionally graded skew(TPFGS)plate considering the effects of geometrical non-uniformities to optimize the thickness in the structural design.The TPFGS plate is analyzed considering linearly,bi-linearly,and exponentially varying thicknesses.The plate’s effective material properties are tailor-made using a modified power-law distribution in which gradation varies along the thickness direction of the TPFGS plate.Incorporating the non-linear finite element formulation to develop the kinematic equation’s displacement model for the TPFGS plate is based on the first-order shear deformation theory(FSDT)in conjunction with von Karman’s nonlinearity.The nonlinear governing equations are established by Hamilton’s principle.The direct iterative method is adopted to solve the nonlinear mathematical relations to obtain the nonlinear frequencies.The influence of the porosity distributions and porosity parameter indices on the nonlinear frequency responses of the TPFGS plate for different skew angles and variable thicknesses are studied for various geometrical parameters.The influence of taper ratio,variable thickness,skewness,porosity distributions,gradation,and boundary conditions on the plate’s nonlinear vibration is demonstrated.The nonlinear frequency analysis reveals that the geometrical nonuniformities and porosities significantly influence the porous functionally graded plates with varying thickness than the uniform thickness.Besides,exponentially and linearly variable thicknesses can be considered for the thickness optimizations of TPFGS plates in the structural design.展开更多
文摘We have examined the theoretical implications of combining two main and three auxiliary ligands to form several Ir(Ⅲ)complexes featuring a transition metal as their core atom to identify some appropriate organic lightemitting diode(OLED)materials.By utilizing electronic structure,frontier molecular orbitals,minimum single-line absorption,triplet excited states,and emission spectral data derived from the density functional theory,the usefulness of these Ir(Ⅲ)complexes,including(piq)_(2)Ir(acac),(piq)_(2)Ir(tmd),(piq)_(2)Ir(tpip),(fpiq)_(2)Ir(acac),(fpiq)_(2)Ir(tmd),and(fpiq)_(2)Ir(tpip),in OLEDs was examined,where piq=1-phenylisoquinoline,fpiq=1-(4-fluorophenyl)isoquinoline,acac=(3Z)-4-hydroxypent-3-en-2-one,tmd=(4Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one,and tpip=tetraphenylimido-diphosphonate.These complexes all have low-efficiency roll-off properties,especially(fpiq)_(2)Ir(tpip).Some researchers have successfully synthesized complexes extremely similar to(piq)_(2)Ir(acac)through the Suzuki-Miyaura coupling reaction.
文摘Recent advancements in additive manufacturing(AM)have revolutionized the design and production of complex engineering microstructures.Despite these advancements,their mathematical modeling and computational analysis remain significant challenges.This research aims to develop an effective computational method for analyzing the free vibration of functionally graded(FG)microplates under high temperatures while resting on a Pasternak foundation(PF).This formulation leverages a new thirdorder shear deformation theory(new TSDT)for improved accuracy without requiring shear correction factors.Additionally,the modified couple stress theory(MCST)is incorporated to account for sizedependent effects in microplates.The PF is characterized by two parameters including spring stiffness(k_(w))and shear layer stiffness(k_(s)).To validate the proposed method,the results obtained are compared with those of the existing literature.Furthermore,numerical examples explore the influence of various factors on the high-temperature free vibration of FG microplates.These factors include the length scale parameter(l),geometric dimensions,material properties,and the presence of the elastic foundation.The findings significantly enhance our comprehension of the free vibration of FG microplates in high thermal environments.In addition,the findings significantly enhance our comprehension of the free vibration of FG microplates in high thermal environments.In addition,the results of this research will have great potential in military and defense applications such as components of submarines,fighter aircraft,and missiles.
文摘Polarons are widely considered to play a crucial role in the charge transport and photocatalytic performance of materials,but the mechanisms of their formation and the underlying driving factors remain a matter of controversy.This study delves into the formation of polarons in different crystalline forms of TiO_(2) and their connection with the materials'structure.By employing density functional theory calculations with on-site Coulomb interaction correction(DFT+U),we provide a detailed analysis of the electronic polarization behavior in the anatase and rutile forms of TiO_(2).We focus on the polarization properties of defect-induced and photoexcited excess electrons on various TiO_(2) surfaces.The results reveal that the defect electrons can form small polarons on the anatase TiO_(2)(101)surface,while on the rutile TiO_(2)(110)surface,both small and large polarons(hybrid-state polarons)are formed.Photoexcited electrons are capable of forming both small and large polarons on the surfaces of both crystal types.The analysis indicates that the differences in polaron distribution are primarily determined by the intrinsic properties of the crystals;the structural and symmetry differences between anatase and rutile TiO_(2) lead to the distinct polaron behaviors.Further investigation suggests that the polarization behavior of defect electrons is also related to the arrangement of electron orbitals around the Ti atoms,while the polarization of photoexcited electrons is mainly facilitated by the lattice distortions.These findings elucidate the formation mechanisms of different types of polarons and may contribute to understanding the performance of TiO_(2)in different fields.
文摘An analytical method for analyzing the thermal vibration of multi-directional functionally graded porous rectangular plates in fluid media with novel porosity patterns is developed in this study.Mechanical properties of MFG porous plates change according to the length,width,and thickness directions for various materials and the porosity distribution which can be widely applied in many fields of engineering and defence technology.Especially,new porous rules that depend on spatial coordinates and grading indexes are proposed in the present work.Applying Hamilton's principle and the refined higher-order shear deformation plate theory,the governing equation of motion of an MFG porous rectangular plate in a fluid medium(the fluid-plate system)is obtained.The fluid velocity potential is derived from the boundary conditions of the fluid-plate system and is used to compute the extra mass.The GalerkinVlasov solution is used to solve and give natural frequencies of MFG porous plates with various boundary conditions in a fluid medium.The validity and reliability of the suggested method are confirmed by comparing numerical results of the present work with those from available works in the literature.The effects of different parameters on the thermal vibration response of MFG porous rectangular plates are studied in detail.These findings demonstrate that the behavior of the structure within a liquid medium differs significantly from that within a vacuum medium.Thereby,they offer appropriate operational approaches for the structure when employed in various mediums.
基金We are immensely indebted to the Editor-in-Chief as well as the entire crew of the Editorial Office of Acta Physico-Chimica Sinica for making the Special Issue possible. I am in particular grateful to Dr. Xiaojuan Zhang, the Managing Editor, and Dr. Ying
文摘Chemical concepts such as structure,bonding,reactivity,etc.have been widely used in the literature and text books to appreciate molecular properties and chemical transformations.Even though modern theoretical and computational chemistry is well established from the perspective of accuracy and complexity,how to quantify these concepts is a still unresolved task.Conceptual density functional theory and its related recent developments provide unique opportunities to tackle this problem.In this Special Issue,27 contributions from top investigators over the world are collected to highlight the state-of-art research on this topic,which not only showcases the status of where we are now but also unveils a number to possible future directions to be pursued.
基金Projects(51504109,51504107)supported by the National Natural Science Foundation of China
文摘Various incorporation of Au in pyrite and its effects on the geometrical structure,electronic structure and flotability of pyrite were theoretically investigated and fully discussed by performing density functional theory(DFT).The calculated incorporation energy shows that gold would most likely exist in pyrite via incorporating into interstitial lattice sites in the absence of As impurity.As a result of incorporated Au,the covalence levels of the S—Fe and S—S bonds are changed,and the tonicity of Au—S bonds and antibonding of Au—Fe bonds are found to form in the pyrite,which would change the natural flotability of pyrite.The Au impurity energy levels are introduced into the energy band and result in the transformation of pyrite semiconductivity type.The calculated band-gap value suggests that the incorporated Au significantly decreases pyrite semiconductivity level,which enhances the formation and the adsorption stability of dixanthogen during pyrite flotation.The DOS results reveal that the stability and depression difficulty level of pyrites increases in the following order:Fe_(32)S_(63)As<Fe_(32)S_(64)<Fe_(32)S_(63)As Au<Fe_(32)S_(64)Au.
基金Project(07JJ3102) supported by Hunan Provincial Natural Science Foundation,ChinaProject(k0902132-11) supported by Changsha Municipal Science and Technology,China
文摘Based on the pseudo potential plane-wave method of density functional theory （DFT）, Ti1-xNbxAk （x=0, 0.062 5, 0.083 3, 0.125, 0.250） crystals＇ geometry structure, elastic constants, electronic structure and Mulliken populations were calculated, and the effects of doping on the geometric structure, electronic structure and bond strength were systematically analyzed. The results show that the influence of Nb on the geometric structure is little in terms of the plasticity, and with the increase of Nb content, the covalent bond strength remarkably reduces, and Ti-Al, Nb-M （M=Ti, Al） and other hybrid bonds enhance; meanwhile, the peak district increases and the pseudo-energy gap first decreases and then increases, the overall band structure narrows, the covalent bond and direction of bonds reduce. The population analysis also shows that the results are consistent with the electronic structure analysis. The density of states of TiAINb shows that Nb doping can enhance the activity of Al and benefit the form of Al2O3 film. All the calculations reveal that the room temperature plasticity and the antioxidation properties of the compounds can be improved with the Nb content of 8.33%-12.5% （mole fraction）.
文摘Pyrite （FeS2） bulk and （100） surface properties and the oxygen adsorption on the surface were studied by using density functional theory methods. The results show that in the formation of FeS2 （100） surface, there exists a process of electron transfer from Fe dangling bond to S dangling bond. In this situation, surface Fe and S atoms have more ionic properties. Both Fe2+ and S2- have high electrochemistry reduction activity, which is the base for oxygen adsorption. From the viewpoint of adsorption energy, the parallel form oxygen adsorption is in preference. The result also shows that the state of oxygen absorbed on FeS2 surface acts as peroxides rather than O2.
文摘This study focusses on establishing the finite element model based on a new hyperbolic sheareformation theory to investigate the static bending,free vibration,and buckling of the functionally graded sandwich plates with porosity.The novel sandwich plate consists of one homogenous ceramic core and two different functionally graded face sheets which can be widely applied in many fields of engineering and defence technology.The discrete governing equations of motion are carried out via Hamilton’s principle and finite element method.The computation program is coded in MATLAB software and used to study the mechanical behavior of the functionally graded sandwich plate with porosity.The present finite element algorithm can be employed to study the plates with arbitrary shape and boundary conditions.The obtained results are compared with available results in the literature to confirm the reliability of the present algorithm.Also,a comprehensive investigation of the effects of several parameters on the bending,free vibration,and buckling response of functionally graded sandwich plates is presented.The numerical results shows that the distribution of porosity plays significant role on the mechanical behavior of the functionally graded sandwich plates。
文摘In Quantum Information Theory(QIT) the classical measures of information content in probability distributions are replaced by the corresponding resultant entropic descriptors containing the nonclassical terms generated by the state phase or its gradient(electronic current). The classical Shannon(S[p]) and Fisher(I[p]) information terms probe the entropic content of incoherent local events of the particle localization, embodied in the probability distribution p, while their nonclassical phase-companions, S[ Φ ] and I[ Φ ], provide relevant coherence information supplements.Thermodynamic-like couplings between the entropic and energetic descriptors of molecular states are shown to be precluded by the principles of quantum mechanics. The maximum of resultant entropy determines the phase-equilibrium state, defined by "thermodynamic" phase related to electronic density,which can be used to describe reactants in hypothetical stages of a bimolecular chemical reaction.Information channels of molecular systems and their entropic bond indices are summarized, the complete-bridge propagations are examined, and sequential cascades involving the complete sets of the atomic-orbital intermediates are interpreted as Markov chains. The QIT description is applied to reactive systems R = A―B, composed of the Acidic(A) and Basic(B) reactants. The electronegativity equalization processes are investigated and implications of the concerted patterns of electronic flows in equilibrium states of the complementarily arranged substrates are investigated. Quantum communications between reactants are explored and the QIT descriptors of the A―B bond multiplicity/composition are extracted.
基金supported by The Algerian General Directorate of Scientific Research and Technological Development(DGRSDT)University of Mustapha Stambouli of Mascara(UMS Mascara)in Algeria。
文摘This manuscript presents the comprehensive study of thickness stretching effects on the free vibration,static stability and bending of multilayer functionally graded(FG)carbon nanotubes reinforced composite(CNTRC)nanoplates.The nanoscale and microstructure influences are considered through a modified nonlocal strain gradient continuum model.Based on power-law functions,four different patterns of CNTs distribution are considered in this analysis,a uniform distribution UD,FG-V CNTRC,FG-X CNTRC,and FG-O CNTRC.A 3D kinematic shear deformation theory is proposed to include the stretching influence,which is neglected in classical theories.Hamilton's principle is applied to derive the governing equations of motion and associated boundary conditions.Analytical solutions are developed based on Galerkin method to solve the governing equilibrium equations based on the generalized higher-order shear deformation theory and the nonlocal strain gradient theory and get the static bending,buckling loads,and natural frequencies of nanoplates.Verification with previous works is presented.A detailed parametric analysis is carried out to highlight the impact of thickness stretching,length scale parameter(nonlocal),material scale parameter(gradient),CNTs distribution pattern,geometry of the plate,various boundary conditions and the total number of layers on the stresses,deformation,critical buckling loads and vibration frequencies.Many new results are also reported in the current study,which will serve as a benchmark for future research.
基金This research is funded by Vietnam National Foundation for Science and Technology Development(NAFOSTED)under Grant number 107.02-2019.330.
文摘This paper for first time proposes an isogeometric analysis (IGA) for free vibration response of bi-directional functionally graded (BDFG) rectangular plates in the fluid medium. Material properties of the BDFG plate change in both the thickness and length directions via power-law distributions and Mori-Tanaka model. The governing equation of motion of BDFG plate in the fluid-plate system is formulated basing on Hamilton's principle and the refined quasi three-dimensional (3D) plate theory with improved function f(z). The fluid velocity potential is derived from the boundary conditions of the fluid-plate system and is used to determine the added mass. The discrete system of equations is derived from the Galerkin weak form and numerically analyzed by IGA. The accuracy and reliability of the proposed solutions are verified by comparing the obtained results with those published in the literature. Moreover, the effects of the various parameters such as the interaction boundary condition, geometric parameter, submerged depth of plate, fluid density, fluid level, and the material volume control coefficients on the free vibration behavior of BDFG plate in the fluid medium are investigated in detail. Some major findings regarding the numerical results are withdrawn in conclusions.
基金Project(51664032)supported by the Regional Foundation of the National Natural Science Foundation of ChinaProject(51474116)supported by the General Program of the National Natural Science Foundation of China+5 种基金Project(U1502271)supported by the Joint Foundation of the NSFC-Yunnan Province,ChinaProject(2014HA003)supported by the Cultivating Plan Program for the Leader in Science and Technology of Yunnan Province,ChinaProject(2014RA4018)supported by the Program for Nonferrous Metals Vacuum Metallurgy Innovation Team of Ministry of Science and Technology,ChinaProject(2016YFC0400404)supported by the National Key Research and Development Program of ChinaProject(51504115)supported by the Youth Program of National Natural Science Foundation of ChinaProject(IRT_17R48)supported by the Program for Innovative Research Team in University of Ministry of Education of China
文摘Structural and electronic properties of Pb_(n)Ag_(n)(n=2–12)clusters were investigated by density functional theory with generalized gradient approximation at BLYP level in DMol3 program package.The optimized bimetallic Pb_(n)Ag_(n)(n=2–12)clusters were viewed as the initial structures,then,those were calculated by ab initio molecular dynamics(AIMD)to search possible global minimum energy structures of Pb_(n)Ag_(n)clusters,finally,the ground state structures of Pb_(n)Ag_(n)(n=2–12)clusters were achieved.According to the structural evolution of lowest energy structures,Ag atoms prefer gather in the central sites while Pb atoms prefer external positions in Pb_(n)Ag_(n)(n=2–12)clusters,which is in excellent agreement with experimental results from literature and the application in metallurgy.The average binding energies,HOMO-LUMO gaps,vertical ionization potentials,vertical electron affinities,chemical hardnessη,HOMO orbits,LUMO orbits and density of states of Pb_(n)Ag_(n)(n=2–12)clusters were calculated.The results indicate that the values of HOMO-LUMO gaps,vertical ionization potentials,vertical electron affinities and chemical hardnessηshow obvious odd-even oscillations when n≤5,Pb_(n)Ag_(n)(n=2–12)clusters become less chemically stable and show insulator-to-metal transition with the variation of cluster size n,Pb_(n)Ag_(n)(n≥9)cluster are good candidates to study the properties of PbAg alloys.Those can be well explained by the density of states(DOS)distributions of Pb atoms and Ag atoms between–0.5 Ha and 0.25 Ha in Pb_(n)Ag_(n)(n=2–12)clusters.
文摘Polynitrogen compounds, comprising only nitrogen atoms, are rare. They are considered as promising candidates of clean(green) high energy density materials because of their high energy content and their sole decomposition product is N_2. Extending the previous work which was on cyclic N_8 isomers, in this study some cyclic N_(10) isomers having 1-4 cycles are considered within the limitations of density functional theory at the levels of B3LYP/6-311++G(d,p) and B3LYP/cc-PVTZ. Some of the structures,including the monocyclic one, decompose by eliminating certain number of N_2 units while some remain intact. All the stable isomers(1-3, 6-8) investigated presently are highly endothermic that they are candidates for clean high energy materials. Certain quantum chemical properties, IR and UV-VIS spectra as well as the specific impulse values for the stable structures are reported.
文摘The structures, infrared spectra and cation stability of seven 5,5′-azotetrazolate nonmetallic salts are investigated by using B3LYP method with 6-311+G (d) basis set. The salts are guanidinium (GZT), aminoguanidinium (AGZT), diaminoguanidinium (DAGZT), triaminoguanidinium (TAGZT), azidoformamidinium (AFZT), ammonium (AZT), and hydrazinium (HZT), respectively. The calculated results indicate that the carbon and nitrogen atoms of the cations in seven nonmetallic salts are characterized to be sp2 hybrid atoms, and the ranges of characteristic absorption peaks in IR spectra of the seven nonmetallic salts are approximative consistent. All their cations are stable and their stabilities decrease with the increase in their nitrogen contents.
文摘This article presents the investigation of nonlinear vibration analysis of tapered porous functionally graded skew(TPFGS)plate considering the effects of geometrical non-uniformities to optimize the thickness in the structural design.The TPFGS plate is analyzed considering linearly,bi-linearly,and exponentially varying thicknesses.The plate’s effective material properties are tailor-made using a modified power-law distribution in which gradation varies along the thickness direction of the TPFGS plate.Incorporating the non-linear finite element formulation to develop the kinematic equation’s displacement model for the TPFGS plate is based on the first-order shear deformation theory(FSDT)in conjunction with von Karman’s nonlinearity.The nonlinear governing equations are established by Hamilton’s principle.The direct iterative method is adopted to solve the nonlinear mathematical relations to obtain the nonlinear frequencies.The influence of the porosity distributions and porosity parameter indices on the nonlinear frequency responses of the TPFGS plate for different skew angles and variable thicknesses are studied for various geometrical parameters.The influence of taper ratio,variable thickness,skewness,porosity distributions,gradation,and boundary conditions on the plate’s nonlinear vibration is demonstrated.The nonlinear frequency analysis reveals that the geometrical nonuniformities and porosities significantly influence the porous functionally graded plates with varying thickness than the uniform thickness.Besides,exponentially and linearly variable thicknesses can be considered for the thickness optimizations of TPFGS plates in the structural design.
