Benchmarking of Density Functionals for the Description of Optical Properties of Newly Synthesized π-Conjugated TADF Blue Emitters

Computational modeling of the optical characteristics of organic molecules with potential for thermally activated delayed fluorescence (TADF) may assist markedly the development of more efficient emitting materials for organic light-emitting diodes. Recent theoretical studies in this area employ mostly methods from density functional theory (DFT). In order to obtain accurate predictions within this approach, the choice of a proper functional is crucial. In the current study, we focus on testing the performance of a set of DFT functionals for estimation of the excitation and emission energy and the excited singlet-triplet energy gap of three newly synthesized compounds with capacity for TADF. The emitters are designed specifically to enable charge transfer by π-electron conjugation, at the same time possessing high-energy excited triplet states. The functionals chosen for testing are from various groups ranging from gradient-corrected through global hybrids to range-separated ones. The results show that the monitored optical properties are especially sensitive to how the long-range part of the exchange energy is treated within the functional. The accurate functional should also be able to provide well balanced distribution of the π-electrons among the molecular fragments. Global hybrids with moderate (less than 0.4) share of exact exchange (B3LYP, PBE0) and the meta-GGA HSE06 are outlined as the best performing methods for the systems under study. They can predict all important optical parameters correctly, both qualitatively and quantitatively.     

Hermite‐Hadamard‐type inequalities for interval‐valued coordinated convex functions involving generalized fractional integrals

In this paper, we define interval‐valued left‐sided and right‐sided generalized fractional double integrals. We establish inequalities of Hermite‐Hadamard like for coordinated interval‐valued convex functions by applying our newly defined integrals.     

Generalized Jacobi spectral Galerkin method for fractional pantograph differential equation

This work is concerned with the extension of the Jacobi spectral Galerkin method to a class of nonlinear fractional pantograph differential equations. First, the fractional differential equation is converted to a nonlinear Volterra integral equation with weakly singular kernel. Second, we analyze the existence and uniqueness of solutions for the obtained integral equation. Then, the Galerkin method is used for solving the equivalent integral equation. The error estimates for the proposed method are also investigated. Finally, illustrative examples are presented to confirm our theoretical analysis.     

Construction of long MDS self-dual codes from short codes

In this paper, we propose a mechanism on how to construct long MDS self-dual codes from short ones. These codes are special types of generalized Reed-Solomon (GRS) codes or extended generalized Reed-Solomon codes. The main tool is utilizing additive structure or multiplicative structure on finite fields. By applying this method, more MDS self-dual codes can be constructed.     

Advantage of Quantum Theory over Nonclassical Models of Communication

Quantum correlations provide dramatic advantage over the corresponding classical resources in several communication tasks. However, a broad class of probabilistic theories exists that attributes greater success than quantum theory in many of these tasks by allowing supra-quantum correlations in “space-like” and/or “time-like” paradigms. In this letter, a communication task involving three spatially separated parties is proposed where one party (verifier) aims to verify whether the bit strings possessed by the other two parties (terminals) are equal or not. This task is called authentication with limited communication, the restrictions on communication being: i) the terminals cannot communicate with each other, but (ii) each of them can communicate with the verifier through single use of channels with limited capacity. Manifestly, classical resources are not sufficient for perfect success of this task. Moreover, it is also not possible to perform this task with certainty in several nonclassical theories although they might possess stronger “space-like” and/or “time-like” correlations. Surprisingly, quantum resources can achieve the perfect winning strategy. The proposed task thus stands apart from all previously known communication tasks as it exhibits quantum advantage over other nonclassical strategies.     

Influence of friction and asymmetric freeplay on the limit cycle oscillation in aeroelastic system: An extended Hénon’s technique to temporal integration

Nonlinear effects such as friction and freeplay on the control surfaces can affect aeroelastic dynamics during flight. In particular, these nonlinearities can induce limit cycle oscillations (LCO), changing the system stability, and because of this it is essential to employ computational methods to predict this type of motion during the aircraft development cycle. In this context, the present article presents a matrix notation for describing the Hénon’s method used to reduce errors when considering piecewise linear nonlinearities in the numerical integration process. In addition, a new coordinate system is used to write the aeroelastic system of equations. The proposal defines a displacement vector with generalized and physical variables to simplify the computational implementation of the Hénon’s technique. Additionally, the article discusses the influence of asymmetric freeplay and friction on the LCO of an airfoil with control surface. The results show that the extended Hénon’s technique provides more accurate LCO predictions, that friction can change the frequency and amplitude of these motions, and the asymmetry of freeplay is important to determine the LCO behavior.     

一种新的岩石非线性黏弹塑性蠕变模型研究

为了克服传统元件组合模型不能描述岩石蠕变过程中非线性特征的缺陷，首先根据加速蠕变阶段的应变和应变率随蠕变时间急剧增大的特点，建立黏塑性应变与蠕变时间的指数函数关系并提出非线性黏塑性体．将该非线性黏塑性体与广义Burgers蠕变模型串联，建立可以描述岩石全蠕变过程的非线性黏弹塑性蠕变模型，根据叠加原理得到一维应力状态下的轴向蠕变方程．然后基于塑性力学理论指出岩石三维蠕变本构方程建立过程中的不足之处，并给出非线性黏弹塑性蠕变模型合理的三维蠕变方程．最后采用不同应力水平下砂岩轴向蠕变试验对模型合理性进行验证，结果表明：拟合曲线与试验曲线吻合度较高，所建蠕变模型能够很好地描述砂岩在不同应力水平下的蠕变变形规律，尤其对加速蠕变阶段的非线性特征描述效果很好，验证了模型的合理性．