An operator splitting strategy for fluid–structure interaction problems with thin elastic structures in an incompressible Newtonian flow

We present a computational framework based on the use of the Newton and level set methods to model fluid–structure interaction problems involving elastic membranes freely suspended in an incompressible Newtonian flow. The Mooney–Rivlin constitutive model is used to model the structure. We consider an extension to a more general case of the method described in Laadhari (2017) to model the elasticity of the membrane. We develop a predictor–corrector finite element method where an operator splitting scheme separates different physical phenomena. The method features an affordable computational burden with respect to the fully implicit methods. An exact Newton method is described to solve the problem, and the quadratic convergence is numerically achieved. Sample numerical examples are reported and illustrate the accuracy and robustness of the method.     

On(e)-reducible 3-manifolds Which Admit Complete Surface Systems

In the present paper, we consider a class of compact orientable 3-manifolds with one boundary component, and suppose that the manifolds are ?-reducible and admit complete surface systems. One of our main results says that for a compact orientable, irreducible and ?-reducible 3-manifold M with one boundary component F of genus n > 0 which admits a complete surface system S′, if D is a collection of pairwise disjoint compression disks for ?M , then there exists a complete surface system S for M , which is equivalent to S′, such that D is disjoint from S . We also obtain some properties of such 3-manifolds which can be embedded in S3.     

TiO_2/CuPc/NiFe-LDH photoanode for efficient photoelectrochemical water splitting

Photoelectrochemical(PEC) water splitting is a promising approach for renewable hydrogen production.However,the practical PEC solar-to-fuel conversion efficiency is still low owing to poor light absorption and rapid recombination of charge carriers in photoelectrode.In this work,we report a ternary photoanode with simultaneously enhancement of light absorption and water oxidation efficiency by introducing copper phthalocyanine(CuPc) and nickel iron-laye red double hydroxide(NiFe-LDH) on TiO_2(denoted as TiO_2/CuPc/NiFe-LDH).An experimental study reveals that CuPc loading on TiO_2 bring strong visible light absorption;NiFe-LDH as an oxygen evolution reaction catalyst efficiently accelerates the surface water oxidation reaction.This synergistic effect of CuPc and NiFe-LDH gives enhanced photocurrent density(2.10 mA/cm2 at 0.6 V vs.SCE) and excellent stability in the ternary TiO_2/CuPc/NiFeLDH photoanode.     

Instability of the finite‐difference split‐step method applied to the generalized nonlinear Schrödinger equation. III. external potential and oscillating pulse solutions

This is the final part of a series of articles where we have studied numerical instability (NI) of localized solutions of the generalized nonlinear Schrödinger equation (gNLS). It extends our earlier studies of this topic in two ways. First, it examines differences in the development of the NI between the case of the purely cubic NLS and the case where the gNLS has an external bounded potential. Second, it investigates how the NI is affected by the oscillatory dynamics of the simulated pulse. The latter situation is common when the initial condition is not an exact stationary soliton. We have found that in this case, the NI may remain weak when the time step exceeds the threshold quite significantly. This means that the corresponding numerical solution, while formally numerically unstable, can remain sufficiently accurate over long times, because the numerical noise will stay small. © 2016 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 33: 633–650, 2017     

Computational Study of the Substitution Effect on the Mechanism for the Gold(I)‐Catalyzed Ring Expansions of Unactivated Alkynylcyclopropanes

The ring expansion reactions of unactivated alkynylcyclopropanes X‐C≡C‐C₃H₅ → X‐C=C₄H₅ (X = H, F, Cl, Me, OMe, NMe₂, CMe₃) were examined using the density functional theory calculations. All of the structures were completely optimized at the B3LYP/6‐311++G** level of theory. For clarify the effect of the cationic gold(I), we also added AuPH₃⁺ as the catalyst into the system and the structures for Au were calculated at the B3LYP/LANL2DZ level of theory. The main finding of this work is that the singlet‐triplet splitting of X‐C≡C‐C₃H₅ play an important role in determining the kinetic and thermodynamic stability of the unactivated ring expansion reactions. When X‐C≡C‐C₃H₅ with a smaller singlet‐triplet splitting is utilized, the reaction has a smaller activation energy and a larger exothermicity.     

烷氧基菲咯啉设计合成及其氮磷杂配铜光敏剂的光解水制氢性能

以功能化氮配体为导向,以4,7-二苯基-1,10-菲咯啉为原料,经季铵化、氧化、卤化和醚化合成了一类新型的2,9-二烷氧基-4,7-二苯基-1,10-菲咯啉配体5a~5e。再以Xantphos为膦配体,通过原位配位方法合成一系列氮磷杂配铜光敏剂（CuPS A~H）,在均相光解水制氢体系中研究其光敏活性。制氢结果表明,以2,9-二乙氧基为较佳取代基,CuPS D的催化产氢总转换数（TON）可达270。在光电物理性能分析中,发现这类杂配铜配合物都有一个相似的氧化还原电位（E^oxd=-0.8 V,E^red=-1.2 V）。具有乙氧取代基的铜配合物CuPS D相对于其他取代基的铜基配合物,荧光最弱,表明乙氧基有助于提高荧光淬灭效率,增强铜光敏剂的光化学转换能力。     

半导体光解水制氢研究:现状、挑战及展望

通过半导体光催化分解水反应实现太阳能向清洁能源氢能的转化,是解决人类面临的能源和环境危机的终极途径之一。该过程的关键是开发宽光谱响应、高效的光催化剂,到目前为止,调控能带结构、制备活性晶面、构建异质结构、负载助催化剂等诸多方法被广泛应用于扩展半导体材料的吸光范围和提高其光催化活性。本文介绍了半导体光解水制氢的基本原理,并综述了该领域的研究进展,重点关注提高半导体光催化活性的方法及其所面临的挑战和瓶颈问题,并结合相关课题组的研究工作提出可能的应对策略。