Validating additive correction schemes against gradient-based extrapolations

The use of additive correction schemes to obtain structures and vibrational frequencies of increasingly larger molecules is becoming more common. Such approaches, based on the cubic extrapolation formula applied directly to the quantity of interest, have been successfully validated only at the highest levels of computational accuracy: for coupled cluster methods with comparably large basis sets. Here, a systematic validation of geometries and vibrational frequencies is carried out, including more affordable and relevant levels of theory, such as the Møller-Plesset perturbation theory applied with smaller basis sets. Comparisons of such additive schemes against the more rigorous gradient-based extrapolation are presented. The cbs () routine of the open-source quantum-chemistry package Psi4 has been extended for this purpose. The results confirm that geometries and frequencies of covalently bound species obtained with additive correction schemes are in an excellent agreement with the results of gradient-based extrapolations. However, when applied to systems involving noncovalent interactions, the errors due to such schemes are significantly larger. In general, we propose the application of gradient-based extrapolations, as they incur no extra cost compared to additive schemes.     

Existence of homoclinic solutions for nonlinear second-order coupled systems

This work presents sufficient conditions for the existence of homoclinic solutions for second order coupled discontinuous systems of differential equations on the real line without the usual growth condition in the literature.The arguments apply the fixed point theory, Green's functions technique, $L^1$-Carathéodory functions, lower and upper solutions and Schauder's fixed point theorem.     

Phase segregation of metastable quenched liquid mixtures and the effect of the quenching rate

The effect of the quenching rate on the phase separation of partially miscible liquid mixtures is studied, showing that it may influence the growth rate of single-phase domains. In particular, the phase separation of metastable binary mixtures in the presence of strong emulsifiers appears to be heavily retarded. These effects constitute an important limitation to the phase transition extraction process introduced by the authors in previous works, which is based on the fact that phase separation of unstable mixtures is rapid, even in the presence of surface active compounds.     

Minimizing Side Product Formation in Alkyne Functionalization of Ruthenium Complexes by Introduction of Protecting Groups

The synthesis of alkyne functionalized bipyridine ruthenium complexes are reported. The improved synthetic approach through application of stable protecting groups prevents formation of possible side products while facilitating purification. By applying copper-catalysed azide-alkyne cycloaddition reactions (CuAAC) pyrene units with flexible alkyl linkers are introduced at the periphery of the complex, opening up various applications including surface immobilization and DNA intercalation. All complexes are characterized structurally as well as photophysically, especially regarding the influence of the introduced alkyne and triazolyl substituents on their photophysical behavior.     

A coupled immersed boundary‐lattice Boltzmann method with smoothed point interpolation method for fluid‐structure interaction problems

The immersed boundary‐lattice Boltzmann method has been verified to be an effective tool for fluid‐structure interaction simulation associated with thin and flexible bodies. The newly developed smoothed point interpolation method (S‐PIM) can handle the largely deformable solids owing to its softened model stiffness and insensitivity to mesh distortion. In this work, a novel coupled method has been proposed by combining the immersed boundary‐lattice Boltzmann method with the S‐PIM for fluid‐structure interaction problems with large‐displacement solids. The proposed method preserves the simplicity of the lattice Boltzmann method for fluid solvers, utilizes the S‐PIM to establish the realistic constitutive laws for nonlinear solids, and avoids mesh regeneration based on the frame of the immersed boundary method. Both two‐ and three‐dimensional numerical examples have been carried out to validate the accuracy, convergence, and stability of the proposed method in consideration of comparative results with referenced solutions.     

Hydrogenation of acetylene into ethane–ethene mixtures over modified Pd–alumina catalysts

1. Download : Download high-res image (138KB)
2. Download : Download full-size image

     

带阀点效应水火联合调度问题的一种半定凸松弛求解法

水火联合调度问题是电力系统中一类复杂的优化问题。合理安排调度周期内的水火电出力,确定一个最优发电计划,可以带来巨大的经济效益。在实际系统中,汽轮机调汽阀开启时出现的拔丝现象会使机组耗量特性产生阀点效应。忽略阀点效应,在一定程度上降低求解的精度。本文考虑带阀点效应的水火联合调度问题。该问题非凸非光滑,且带有非线性约束,直接使用确定性全局优化方法求解是相当困难的。本文使用高效的半定规划求解此问题。首先用耗量特性函数的初始周期代替其余有限的周期,并对其进行二次拉格朗日插值拟合。再通过引进0-1变量,得到整个耗量特性函数的近似,进而把问题松弛为半定规划模型。最后,采用凸规划应用软件包CVX求解一个仿真算例,得到一个近似全局最优解。     

Approximation of Functions by the Szász-Mirakjan-Kantorovich Operator

We characterize the approximation of functions in the L_p-norm by the Szász-Mirakjan-Kantorovich operator. We prove a direct and a strong converse inequality of type B in terms of an appropriate K-functional.     

Fixed points of multivalued quasi-nonexpansive mappings using a faster iterative process

In this article, we prove some strong and weak convergence theorems for quasi-nonexpansive multivalued mappings in Banach spaces. The iterative process used is independent of Ishikawa iterative process and converges faster. Some examples are provided to validate our results. Our results extend and unify some results in the contemporary literature.