As a novel class of purely organic fluores-cent materials,multiple resonance thermal-ly activated delayed fluorescence(MR-TADF)compounds hold significant promise for next-generation display technologies.The efficiency...As a novel class of purely organic fluores-cent materials,multiple resonance thermal-ly activated delayed fluorescence(MR-TADF)compounds hold significant promise for next-generation display technologies.The efficiency of exciton utilization and the overall performance of organic light-emit-ting devices are closely linked to the singlet-triplet energy gap(ΔE_(ST))of MR-TADF emitters.Identifying an economic and accu-rate theoretical approach to predictΔE_(ST)would be beneficial for high-throughput screening and facilitate the inverse design of MR-TADF molecules.In this study,we evaluated the S_(1)state energy(E(S_(1))),T_(1)state ener-gy(E(T_(1))),andΔE_(ST)using three different physical interpretations:adiabatic excitation ener-gy,vertical absorption energy,and vertical emission energy.We employed the time-depen-dent density functional theory(TDDFT)and delta self-consistent field(ΔSCF)methods to calculate E(S_(1)),E(T_(1)),andΔE_(ST)for 20 MR-TADF molecules reported in the literature.We compared these calculated values with experimental data obtained from fluorescence spec-troscopy at room-temperature(or 77 K)and phosphorescence spectroscopy conducted at 77 K.Our findings indicate that the vertical absorption energy at the S0 state minimum,deter-mined by theΔSCF method,accurately predicts the S_(1)state energy.Similarly,the vertical absorption energy at the S0 state minimum,calculated using the TDDFT method,effectively predicts the T_(1)state energy.TheΔE_(ST)derived from the difference between these two excita-tion energies exhibited the smallest mean absolute error of only 0.039 eV compared to the ex-perimental values.This combination represents the most accurate and cost-effective method reported to date for predicting theΔE_(ST)of MR-TADF molecules,and can be integrated into AI-driven inverse design workflows for new emitters.展开更多
Recently Zheng & Hwang established a series of independence theorems concerning with planar effective elastic properties. It is manifested that the estimation of the effective elastic properties of microcracked so...Recently Zheng & Hwang established a series of independence theorems concerning with planar effective elastic properties. It is manifested that the estimation of the effective elastic properties of microcracked solids through the generalized self-consistent method (GSCM) contradicts with these independence theorems. In this paper it is shown that such contradiction is actually caused by the approximate algorithm adopted, while the exact solution of GSCM is consistent with these rigorously established independence theorems. Since only an approximate algorithm in GCSM is available in dealing with problems involving non-circular inclusions or holes, an intrinsic GSCM is proposed, which can be performed based on an approximate algorithm and the corresponding estimations are consistent with the independence theorems.展开更多
The self-consistent Hartree-Fock equation for the He atom is solved using the pseudospectral method. The Feshbach- type autoionization resonance parameters for doubly excited 2s2, 3s2, and 4s2 IS states of He have bee...The self-consistent Hartree-Fock equation for the He atom is solved using the pseudospectral method. The Feshbach- type autoionization resonance parameters for doubly excited 2s2, 3s2, and 4s2 IS states of He have been determined by adding a complex absorbing potential to the Hamiltonian. The Riss-Meyer iterative and Pad6 extrapolation methods are applied to obtain reliable values for the autoionization resonance parameters, which are compared to previous results in the literature.展开更多
The non-isospectral sine-Gordon equation with self-consistent sources is derived.Its solutions are obtainedby means of Hirota method and Wronskian technique,respectively.Non-isospectral dynamics including one-solitonc...The non-isospectral sine-Gordon equation with self-consistent sources is derived.Its solutions are obtainedby means of Hirota method and Wronskian technique,respectively.Non-isospectral dynamics including one-solitoncharacteristics,two-soliton scattering,and ghost solitons,are investigated.展开更多
Two non-isospectral KdV equations with self-consistent sources are derived. Gauge transformation between the first non-isospectral KdV equation with self-consistent sources （corresponding to λt = -2aA） and its isos...Two non-isospectral KdV equations with self-consistent sources are derived. Gauge transformation between the first non-isospectral KdV equation with self-consistent sources （corresponding to λt = -2aA） and its isospectral counterpart is given, from which exact solutions for the first non-isospectral KdV equation with self-consistent sources is easily listed. Besides, the soliton solutions for the two equations are obtained by means of Hirota＇s method and Wronskian technique, respectively. Meanwhile, the dynamical properties for these solutions are investigated.展开更多
In this paper,we develop an adaptive high-order surface finite element method(FEM)incorporating spectral deferred correction method for chain contour discretization to solve polymeric self-consistent field equations o...In this paper,we develop an adaptive high-order surface finite element method(FEM)incorporating spectral deferred correction method for chain contour discretization to solve polymeric self-consistent field equations on general curved surfaces.The high-order surface FEM is obtained by the high-order surface geometrical approximation and the high-order function space approximation.Numerical results demonstrate that the precision order of these methods is consistent with theoretical prediction.In order to describe the sharp interface in the strongly segregated system more accurately,an adaptive FEM equipped with a new Log marking strategy is proposed.The Log marking strategy can not only label the elements that need to be refined or coarsened,but also give the refined or coarsened times,which can make full use of the information of a posterior error estimator and improve the efficiency of the adaptive algorithm.To demonstrate the power of our approach,we investigate the self-assembled patterns of diblock copolymers on several distinct curved surfaces.Numerical results illustrate the efficiency of the proposed method,especially for strongly segregated systems with economical discretization nodes.展开更多
The displacement and the stress states cased by single inclusion are achieved from the fundamental solutions such as nuclei of strain in bimaterals. The elastic field induced by multiple inclusions in dissimilar media...The displacement and the stress states cased by single inclusion are achieved from the fundamental solutions such as nuclei of strain in bimaterals. The elastic field induced by multiple inclusions in dissimilar media could be found from the superstition of that of individual precipitate. In this paper, the effect of the planner interface with parameters of depth from the interface, both pairs of elastic moduli and also shapes of the inclusion are also given, which are of great significance in physical applications.展开更多
It is common knowledge that continental retrieval especially for Qinghai-Xizang Plateau has not been solved todate. In order to explore applicable inverse model and method for continent including the plateau, in this ...It is common knowledge that continental retrieval especially for Qinghai-Xizang Plateau has not been solved todate. In order to explore applicable inverse model and method for continent including the plateau, in this study authors use an improved simultaneous physical retrieval method hereafter referred to as the ISPRM, for computing meteorological parameters from NOAA-10 satellite TOVS data. The retrieval results verified by nearby radiosondesshow that the ISPRM is more applicable for the continental plateau.展开更多
A computational model is proposed for short-fiber reinforced materials with the eigenstrain formulation of the boundary integral equations （BIE） and solved with the newly developed boundary point method （BPM）. The...A computational model is proposed for short-fiber reinforced materials with the eigenstrain formulation of the boundary integral equations （BIE） and solved with the newly developed boundary point method （BPM）. The model is closely derived from the concept of the equivalent inclusion Of Eshelby tensors. Eigenstrains are iteratively determined for each short-fiber embedded in the matrix with various properties via the Eshelby tensors, which can be readily obtained beforehand either through analytical or numerical means. As unknown variables appear only on the boundary of the solution domain, the solution scale of the inhomogeneity problem with the model is greatly reduced. This feature is considered significant because such a traditionally time-consuming problem with inhomogeneity can be solved most cost-effectively compared with existing numerical models of the FEM or the BEM. The numerical examples are presented to compute the overall elastic properties for various short-fiber reinforced composites over a representative volume element （RVE）, showing the validity and the effectiveness of the proposed computational modal and the solution procedure.展开更多
The equivalent elastic modulus of cracked bodies with orderly distributed cracks was computed with the boundary element method. A practical self-consistent scheme has been proposed in consideration of the mutual inter...The equivalent elastic modulus of cracked bodies with orderly distributed cracks was computed with the boundary element method. A practical self-consistent scheme has been proposed in consideration of the mutual interaction effects of the cracks. The Influence of friction coefficients and orientation of cracks has been investigated. Some computational examples have been given, and the results show that the proposed method is adequate and the scheme is efficient.展开更多
Several micromechanics models for the determination of composite moduli are investigated in this paper,including the dilute solution,self-consistent method,generalized self-consistent method,and Mori-Tanaka's meth...Several micromechanics models for the determination of composite moduli are investigated in this paper,including the dilute solution,self-consistent method,generalized self-consistent method,and Mori-Tanaka's method.These mi- cromechanical models have been developed by following quite different approaches and physical interpretations.It is shown that all the micromechanics models share a common ground,the generalized Budiansky's energy-equivalence framework.The dif- ference among the various models is shown to be the way in which the average strain of the inclusion phase is evaluated.As a bonus of this theoretical development,the asymmetry suffered in Mori-Tanaka's method can be circumvented and the applica- bility of the generalized self-consistent method can be extended to materials contain- ing microcracks,multiphase inclusions,non-spherical inclusions,or non-cylindrical inclusions.The relevance to the differential method,double-inclusion model,and Hashin-Shtrikman bounds is also discussed.The application of these micromechanics models to particulate-reinforced composites and microcracked solids is reviewed and some new results are presented.展开更多
A three-phase confocal elliptical cylinder model is proposed to analyze micromechanics of one-dimensional hexagonal piezoelectric quasicrystal （PQC） compos- ites. Exact solutions of the phonon, phason, and electric ...A three-phase confocal elliptical cylinder model is proposed to analyze micromechanics of one-dimensional hexagonal piezoelectric quasicrystal （PQC） compos- ites. Exact solutions of the phonon, phason, and electric fields are obtained by using the conformal mapping combined with the Laurent expansion technique when the model is subject to far-field anti-plane mechanical and in-plane electric loadings. The effective elec- troelastic constants of several different composites made up of PQC, quasicrystal （QC）, and piezoelectric （PE） materials are predicted by the generalized self-consistent method. Numerical examples are conducted to show the effects of the volume fraction and the cross-sectional shape of inclusion （or fiber） on the effective electroelastic constants of these composites. Compared with other micromechanical methods, the generalized self- consistent and Mori-Tanaka methods can predict the effective electroelastic constants of the composites consistently.展开更多
基金support provided by the National Natural Science Foundation of China(No.22273043).
文摘As a novel class of purely organic fluores-cent materials,multiple resonance thermal-ly activated delayed fluorescence(MR-TADF)compounds hold significant promise for next-generation display technologies.The efficiency of exciton utilization and the overall performance of organic light-emit-ting devices are closely linked to the singlet-triplet energy gap(ΔE_(ST))of MR-TADF emitters.Identifying an economic and accu-rate theoretical approach to predictΔE_(ST)would be beneficial for high-throughput screening and facilitate the inverse design of MR-TADF molecules.In this study,we evaluated the S_(1)state energy(E(S_(1))),T_(1)state ener-gy(E(T_(1))),andΔE_(ST)using three different physical interpretations:adiabatic excitation ener-gy,vertical absorption energy,and vertical emission energy.We employed the time-depen-dent density functional theory(TDDFT)and delta self-consistent field(ΔSCF)methods to calculate E(S_(1)),E(T_(1)),andΔE_(ST)for 20 MR-TADF molecules reported in the literature.We compared these calculated values with experimental data obtained from fluorescence spec-troscopy at room-temperature(or 77 K)and phosphorescence spectroscopy conducted at 77 K.Our findings indicate that the vertical absorption energy at the S0 state minimum,deter-mined by theΔSCF method,accurately predicts the S_(1)state energy.Similarly,the vertical absorption energy at the S0 state minimum,calculated using the TDDFT method,effectively predicts the T_(1)state energy.TheΔE_(ST)derived from the difference between these two excita-tion energies exhibited the smallest mean absolute error of only 0.039 eV compared to the ex-perimental values.This combination represents the most accurate and cost-effective method reported to date for predicting theΔE_(ST)of MR-TADF molecules,and can be integrated into AI-driven inverse design workflows for new emitters.
文摘Recently Zheng & Hwang established a series of independence theorems concerning with planar effective elastic properties. It is manifested that the estimation of the effective elastic properties of microcracked solids through the generalized self-consistent method (GSCM) contradicts with these independence theorems. In this paper it is shown that such contradiction is actually caused by the approximate algorithm adopted, while the exact solution of GSCM is consistent with these rigorously established independence theorems. Since only an approximate algorithm in GCSM is available in dealing with problems involving non-circular inclusions or holes, an intrinsic GSCM is proposed, which can be performed based on an approximate algorithm and the corresponding estimations are consistent with the independence theorems.
文摘The self-consistent Hartree-Fock equation for the He atom is solved using the pseudospectral method. The Feshbach- type autoionization resonance parameters for doubly excited 2s2, 3s2, and 4s2 IS states of He have been determined by adding a complex absorbing potential to the Hamiltonian. The Riss-Meyer iterative and Pad6 extrapolation methods are applied to obtain reliable values for the autoionization resonance parameters, which are compared to previous results in the literature.
基金The project supported by National Natural Science Foundation of China under Grant No.10371070the Foundation of Shanghai Education Committee for Shanghai Prospective Excellent Young Teachers
文摘The non-isospectral sine-Gordon equation with self-consistent sources is derived.Its solutions are obtainedby means of Hirota method and Wronskian technique,respectively.Non-isospectral dynamics including one-solitoncharacteristics,two-soliton scattering,and ghost solitons,are investigated.
基金supported by the National Natural Science Foundation of China under Grant Nos. 10371070 and 10671121the Foundation for Excellent Postgraduates of Shanghai University under Grant No. Shucx080127
文摘Two non-isospectral KdV equations with self-consistent sources are derived. Gauge transformation between the first non-isospectral KdV equation with self-consistent sources （corresponding to λt = -2aA） and its isospectral counterpart is given, from which exact solutions for the first non-isospectral KdV equation with self-consistent sources is easily listed. Besides, the soliton solutions for the two equations are obtained by means of Hirota＇s method and Wronskian technique, respectively. Meanwhile, the dynamical properties for these solutions are investigated.
基金supported by the National Natural Science Foundation of China(Nos.11871413 and 12171412)supported by the Postgraduate Scientific Research Innovation Project of Hunan Province(No.CX20210602)+1 种基金Postgraduate Scientific Research Innovation Project of Xiangtan University(XDCX2021B106)supported by the Natural Science Foundation for Distinguished Young Scholars of Hunan Province(No.2021JJ10037).
文摘In this paper,we develop an adaptive high-order surface finite element method(FEM)incorporating spectral deferred correction method for chain contour discretization to solve polymeric self-consistent field equations on general curved surfaces.The high-order surface FEM is obtained by the high-order surface geometrical approximation and the high-order function space approximation.Numerical results demonstrate that the precision order of these methods is consistent with theoretical prediction.In order to describe the sharp interface in the strongly segregated system more accurately,an adaptive FEM equipped with a new Log marking strategy is proposed.The Log marking strategy can not only label the elements that need to be refined or coarsened,but also give the refined or coarsened times,which can make full use of the information of a posterior error estimator and improve the efficiency of the adaptive algorithm.To demonstrate the power of our approach,we investigate the self-assembled patterns of diblock copolymers on several distinct curved surfaces.Numerical results illustrate the efficiency of the proposed method,especially for strongly segregated systems with economical discretization nodes.
文摘The displacement and the stress states cased by single inclusion are achieved from the fundamental solutions such as nuclei of strain in bimaterals. The elastic field induced by multiple inclusions in dissimilar media could be found from the superstition of that of individual precipitate. In this paper, the effect of the planner interface with parameters of depth from the interface, both pairs of elastic moduli and also shapes of the inclusion are also given, which are of great significance in physical applications.
文摘It is common knowledge that continental retrieval especially for Qinghai-Xizang Plateau has not been solved todate. In order to explore applicable inverse model and method for continent including the plateau, in this study authors use an improved simultaneous physical retrieval method hereafter referred to as the ISPRM, for computing meteorological parameters from NOAA-10 satellite TOVS data. The retrieval results verified by nearby radiosondesshow that the ISPRM is more applicable for the continental plateau.
基金Project supported by the National Natural Science Foundation of China (No.10772106)
文摘A computational model is proposed for short-fiber reinforced materials with the eigenstrain formulation of the boundary integral equations （BIE） and solved with the newly developed boundary point method （BPM）. The model is closely derived from the concept of the equivalent inclusion Of Eshelby tensors. Eigenstrains are iteratively determined for each short-fiber embedded in the matrix with various properties via the Eshelby tensors, which can be readily obtained beforehand either through analytical or numerical means. As unknown variables appear only on the boundary of the solution domain, the solution scale of the inhomogeneity problem with the model is greatly reduced. This feature is considered significant because such a traditionally time-consuming problem with inhomogeneity can be solved most cost-effectively compared with existing numerical models of the FEM or the BEM. The numerical examples are presented to compute the overall elastic properties for various short-fiber reinforced composites over a representative volume element （RVE）, showing the validity and the effectiveness of the proposed computational modal and the solution procedure.
基金the National Natural Science Foundation of China
文摘The equivalent elastic modulus of cracked bodies with orderly distributed cracks was computed with the boundary element method. A practical self-consistent scheme has been proposed in consideration of the mutual interaction effects of the cracks. The Influence of friction coefficients and orientation of cracks has been investigated. Some computational examples have been given, and the results show that the proposed method is adequate and the scheme is efficient.
文摘Several micromechanics models for the determination of composite moduli are investigated in this paper,including the dilute solution,self-consistent method,generalized self-consistent method,and Mori-Tanaka's method.These mi- cromechanical models have been developed by following quite different approaches and physical interpretations.It is shown that all the micromechanics models share a common ground,the generalized Budiansky's energy-equivalence framework.The dif- ference among the various models is shown to be the way in which the average strain of the inclusion phase is evaluated.As a bonus of this theoretical development,the asymmetry suffered in Mori-Tanaka's method can be circumvented and the applica- bility of the generalized self-consistent method can be extended to materials contain- ing microcracks,multiphase inclusions,non-spherical inclusions,or non-cylindrical inclusions.The relevance to the differential method,double-inclusion model,and Hashin-Shtrikman bounds is also discussed.The application of these micromechanics models to particulate-reinforced composites and microcracked solids is reviewed and some new results are presented.
基金Projected supported by the National Natural Science Foundation of China(Nos.11502123 and11262012)the Natural Science Foundation of Inner Mongolia Autonomous Region of China(No.2015JQ01)
文摘A three-phase confocal elliptical cylinder model is proposed to analyze micromechanics of one-dimensional hexagonal piezoelectric quasicrystal （PQC） compos- ites. Exact solutions of the phonon, phason, and electric fields are obtained by using the conformal mapping combined with the Laurent expansion technique when the model is subject to far-field anti-plane mechanical and in-plane electric loadings. The effective elec- troelastic constants of several different composites made up of PQC, quasicrystal （QC）, and piezoelectric （PE） materials are predicted by the generalized self-consistent method. Numerical examples are conducted to show the effects of the volume fraction and the cross-sectional shape of inclusion （or fiber） on the effective electroelastic constants of these composites. Compared with other micromechanical methods, the generalized self- consistent and Mori-Tanaka methods can predict the effective electroelastic constants of the composites consistently.
