Charge-transfer complexes(CTCs)have emerged as promising n-type organic thermoelectric(TE)materials due to their inherent high electrical conductivity and tunable transport polarities.In this study,we performed a comp...Charge-transfer complexes(CTCs)have emerged as promising n-type organic thermoelectric(TE)materials due to their inherent high electrical conductivity and tunable transport polarities.In this study,we performed a comprehensive first-principles investigation on the TE properties of nine CTCs comprised of 2,7-dialkyl[1]benzothieno[3,2-b][1]benzothiophenes(CnBTBT,n=4,8,12)as donors and fluorinated derivatives of tetracyanoquinodimethane(F_(m)TCNQ,m=0,2,4)as acceptors,aiming to identify high-performance n-type organic TE materials and elucidate the underlying structure-property relationships.Our calculation results,based on the Boltzmann transport equation and deformation potential theory,reveal that the length of the alkyl side chains and the number of fluorine substitutions significantly impact their electronic structures and TE properties.Notably,the CnBTBT-F_(m)TCNQ CTCs with shorter alkyl chains and more fluorine substitution demonstrate superior n-type characteristics,particularly C4BTBT-F4TCNQ,which achieves an excellent power factor of 671µW cm^(-1) K^(-2) at an optimal charge carrier concentration.Our findings not only clarify the critical role of molecular engineering in CTC-based TE materials but also provide valuable guidance for developing high-efficiency organic TE materials with versatile practical applications.展开更多
Lattice Boltzmann （LB） modeling of high-speed compressible flows has long been attempted by various authors. One common weakness of most of previous models is the instability problem when the Mach number of the flow...Lattice Boltzmann （LB） modeling of high-speed compressible flows has long been attempted by various authors. One common weakness of most of previous models is the instability problem when the Mach number of the flow is large. In this paper we present a finite-difference LB model, which works for flows with flexible ratios of specific heats and a wide range of Mach number, from 0 to 30 or higher. Besides the discrete-velocity-model by Watari [Physica A 382 （2007） 502], a modified Lax Wendroff finite difference scheme and an artificial viscosity are introduced. The combination of the finite-difference scheme and the adding of artificial viscosity must find a balance of numerical stability versus accuracy. The proposed model is validated by recovering results of some well-known benchmark tests： shock tubes and shock reflections. The new model may be used to track shock waves and/or to study the non-equilibrium procedure in the transition between the regular and Mach reflections of shock waves, etc.展开更多
We study the crack propagation in layered solids and find that when there exists an easy-fractured layer,the fractal surface becomes more rough,which is characterized by larger fractal dimension.
In this paper, we investigate the empirical likelihood diagnosis of modal linear regression models. The empirical likelihood ratio function based on modal regression estimation method for the regression coefficient is...In this paper, we investigate the empirical likelihood diagnosis of modal linear regression models. The empirical likelihood ratio function based on modal regression estimation method for the regression coefficient is introduced. First, the estimation equation based on empirical likelihood method is established. Then, some diagnostic statistics are proposed. At last, we also examine the performance of proposed method for finite sample sizes through simulation study.展开更多
In this paper, a varying-coefficient density-ratio model for case-control studies is developed. We investigate the local empirical likelihood diagnosis of varying coefficient density-ratio model for case-control data....In this paper, a varying-coefficient density-ratio model for case-control studies is developed. We investigate the local empirical likelihood diagnosis of varying coefficient density-ratio model for case-control data. The local empirical log-likelihood ratios for the nonparametric coefficient functions are introduced. First, the estimation equations based on empirical likelihood method are established. Then, a few of diagnostic statistics are proposed. At last, we also examine the performance of proposed method for finite sample sizes through simulation studies.展开更多
We analyse the Diophantine equation of Fermat xp yp = zp with p > 2 a prime, x, y, z positive nonzero integers. We consider the hypothetical solution (a, b, c) of previous equation. We use Fermat main divisors, Dio...We analyse the Diophantine equation of Fermat xp yp = zp with p > 2 a prime, x, y, z positive nonzero integers. We consider the hypothetical solution (a, b, c) of previous equation. We use Fermat main divisors, Diophantine remainders of (a, b, c), an asymptotic approach based on Balzano Weierstrass Analysis Theorem as tools. We construct convergent infinite sequences and establish asymptotic results including the following surprising one. If z y = 1 then there exists a tight bound N such that, for all prime exponents p > N , we have xp yp zp.展开更多
A single-species population model is investigated in this paper.Firstly,we study the existence of Hopf bifurcation at the positive equilibrium.Furthermore,an explicit algorithm for determining the direction of the Hop...A single-species population model is investigated in this paper.Firstly,we study the existence of Hopf bifurcation at the positive equilibrium.Furthermore,an explicit algorithm for determining the direction of the Hopf bifurcation and stability of the bifurcation periodic solutions are derived by using the normal form and the center manifold theory.At last,numerical simulations to support the analytical conclusions are carried out.展开更多
The external flow field around a certain mining dump truck was simulated. The airflow structure and the aerodynamic drag were discussed, and the relationship between airflow characteristics and aerodynamic drag were o...The external flow field around a certain mining dump truck was simulated. The airflow structure and the aerodynamic drag were discussed, and the relationship between airflow characteristics and aerodynamic drag were obtained. In order to solve the problem of head shape of the truck, three scenarios including edge rounding, installing splitter planes and their combination were put forward to improve the head shape through numerical simulation and analysis. The model and method were selected to be three dimensional and time-independent. The Reynolds-averaged Navier-Stokes equations were solved using the finite volume method. The RNG k-ε model was chosen for the closure of the turbulent quantities. The results show that the third scenario is the best one, because of its aerodynamic characteristics being better than those of unimproved model.展开更多
In this paper, a model with time delay describing biodegradation of Microcystins (MCs) is investigated. Firstly, the stability of the positive equilibrium and the existence of Hopf bifurcations are obtained. Furthermo...In this paper, a model with time delay describing biodegradation of Microcystins (MCs) is investigated. Firstly, the stability of the positive equilibrium and the existence of Hopf bifurcations are obtained. Furthermore, an explicit algorithm for determining the direction and the stability of the bifurcating periodic solutions is derived by using the normal form theory and center manifold argument. Finally, some numerical simulations are carried out to illustrate the applications of the results.展开更多
In this paper, a time-delayed predator-prey system is considered. The existence of Hopf bifurcations at the positive equilibrium is established by analyzing the distribution of the characteristic values. An explicit a...In this paper, a time-delayed predator-prey system is considered. The existence of Hopf bifurcations at the positive equilibrium is established by analyzing the distribution of the characteristic values. An explicit algorithm for determining the direction of the Hopf bifurcation and the stability of the bifurcating periodic solutions are derived by using the normal form and the center manifold theory. Numerical simulations to support the analytical conclusions are carried out.展开更多
基金supported by the Strategic Priority Research Program of the Chinese Academy of Science(No.XDB0520000)the National Natural Science Foundation of China(Nos.52273170 and 52394271)the National Key R&D Program of China(No.2022YFA1203200).
文摘Charge-transfer complexes(CTCs)have emerged as promising n-type organic thermoelectric(TE)materials due to their inherent high electrical conductivity and tunable transport polarities.In this study,we performed a comprehensive first-principles investigation on the TE properties of nine CTCs comprised of 2,7-dialkyl[1]benzothieno[3,2-b][1]benzothiophenes(CnBTBT,n=4,8,12)as donors and fluorinated derivatives of tetracyanoquinodimethane(F_(m)TCNQ,m=0,2,4)as acceptors,aiming to identify high-performance n-type organic TE materials and elucidate the underlying structure-property relationships.Our calculation results,based on the Boltzmann transport equation and deformation potential theory,reveal that the length of the alkyl side chains and the number of fluorine substitutions significantly impact their electronic structures and TE properties.Notably,the CnBTBT-F_(m)TCNQ CTCs with shorter alkyl chains and more fluorine substitution demonstrate superior n-type characteristics,particularly C4BTBT-F4TCNQ,which achieves an excellent power factor of 671µW cm^(-1) K^(-2) at an optimal charge carrier concentration.Our findings not only clarify the critical role of molecular engineering in CTC-based TE materials but also provide valuable guidance for developing high-efficiency organic TE materials with versatile practical applications.
基金the Science Foundation of Laboratory of Computational Physics,the State Key Basic Research Program (973 Program) under Grant No.2007CB815105National Natural Science Foundation of China under Grant Nos.10775018,10474137,10702010,and 10604010
文摘Lattice Boltzmann （LB） modeling of high-speed compressible flows has long been attempted by various authors. One common weakness of most of previous models is the instability problem when the Mach number of the flow is large. In this paper we present a finite-difference LB model, which works for flows with flexible ratios of specific heats and a wide range of Mach number, from 0 to 30 or higher. Besides the discrete-velocity-model by Watari [Physica A 382 （2007） 502], a modified Lax Wendroff finite difference scheme and an artificial viscosity are introduced. The combination of the finite-difference scheme and the adding of artificial viscosity must find a balance of numerical stability versus accuracy. The proposed model is validated by recovering results of some well-known benchmark tests： shock tubes and shock reflections. The new model may be used to track shock waves and/or to study the non-equilibrium procedure in the transition between the regular and Mach reflections of shock waves, etc.
文摘We study the crack propagation in layered solids and find that when there exists an easy-fractured layer,the fractal surface becomes more rough,which is characterized by larger fractal dimension.
文摘In this paper, we investigate the empirical likelihood diagnosis of modal linear regression models. The empirical likelihood ratio function based on modal regression estimation method for the regression coefficient is introduced. First, the estimation equation based on empirical likelihood method is established. Then, some diagnostic statistics are proposed. At last, we also examine the performance of proposed method for finite sample sizes through simulation study.
文摘In this paper, a varying-coefficient density-ratio model for case-control studies is developed. We investigate the local empirical likelihood diagnosis of varying coefficient density-ratio model for case-control data. The local empirical log-likelihood ratios for the nonparametric coefficient functions are introduced. First, the estimation equations based on empirical likelihood method are established. Then, a few of diagnostic statistics are proposed. At last, we also examine the performance of proposed method for finite sample sizes through simulation studies.
文摘We analyse the Diophantine equation of Fermat xp yp = zp with p > 2 a prime, x, y, z positive nonzero integers. We consider the hypothetical solution (a, b, c) of previous equation. We use Fermat main divisors, Diophantine remainders of (a, b, c), an asymptotic approach based on Balzano Weierstrass Analysis Theorem as tools. We construct convergent infinite sequences and establish asymptotic results including the following surprising one. If z y = 1 then there exists a tight bound N such that, for all prime exponents p > N , we have xp yp zp.
文摘A single-species population model is investigated in this paper.Firstly,we study the existence of Hopf bifurcation at the positive equilibrium.Furthermore,an explicit algorithm for determining the direction of the Hopf bifurcation and stability of the bifurcation periodic solutions are derived by using the normal form and the center manifold theory.At last,numerical simulations to support the analytical conclusions are carried out.
文摘The external flow field around a certain mining dump truck was simulated. The airflow structure and the aerodynamic drag were discussed, and the relationship between airflow characteristics and aerodynamic drag were obtained. In order to solve the problem of head shape of the truck, three scenarios including edge rounding, installing splitter planes and their combination were put forward to improve the head shape through numerical simulation and analysis. The model and method were selected to be three dimensional and time-independent. The Reynolds-averaged Navier-Stokes equations were solved using the finite volume method. The RNG k-ε model was chosen for the closure of the turbulent quantities. The results show that the third scenario is the best one, because of its aerodynamic characteristics being better than those of unimproved model.
基金the National Key R&D Program of China (No. 2107YFF0207402)the National Natural Science Foundation of China (Nos. 11471034 and 11801014)Supporting Scheme for Hundred Excellent Innovative Talents in Colleges and Universities of Hebei Province and the Natural Science Foundation of Hebei Province (No. A2018409004).
文摘In this paper, a model with time delay describing biodegradation of Microcystins (MCs) is investigated. Firstly, the stability of the positive equilibrium and the existence of Hopf bifurcations are obtained. Furthermore, an explicit algorithm for determining the direction and the stability of the bifurcating periodic solutions is derived by using the normal form theory and center manifold argument. Finally, some numerical simulations are carried out to illustrate the applications of the results.
文摘In this paper, a time-delayed predator-prey system is considered. The existence of Hopf bifurcations at the positive equilibrium is established by analyzing the distribution of the characteristic values. An explicit algorithm for determining the direction of the Hopf bifurcation and the stability of the bifurcating periodic solutions are derived by using the normal form and the center manifold theory. Numerical simulations to support the analytical conclusions are carried out.
