Optimal control for reinitialization in finite element level set methods

A new optimal control problem that incorporates the residual of the Eikonal equation into its objective is presented. The formulation of the state equation is based on the level set transport equation but extended by an additional source term, correcting the solution so as to minimize the objective functional. The method enforces the constraint so that the interface cannot be displaced at least in the continuous setting. The system of first‐order optimality conditions is derived, linearized, and solved numerically. The control also prevents numerical instabilities, so that no additional stabilization techniques are required. This approach offers the flexibility to include other desired design criteria into the objective functional. The methodology is evaluated numerically in three different examples and compared with other PDE‐based reinitialization techniques. Copyright © 2016 John Wiley & Sons, Ltd.     

Functionalization of Pyrene To Prepare Luminescent Materials—Typical Examples of Synthetic Methodology

Pyrene‐based π‐conjugated materials are considered to be an ideal organic electro‐luminescence material for application in semiconductor devices, such as organic light‐emitting diodes (OLEDs), organic field‐effect transistors (OFETs) and organic photovoltaics (OPVs), and so forth. However, the great drawback of employing pyrene as an organic luminescence material is the formation of excimer emission, which quenches the efficiency at high concentration or in the solid‐state. Thus, in order to obtain highly efficient optical devices, scientists have devoted much effort to tuning the structure of pyrene derivatives in order to realize exploitable properties by employing two strategies, 1) introducing a variety of moieties at the pyrene core, and 2) exploring effective and convenient synthetic strategies to functionalize the pyrene core. Over the past decades, our group has mainly focused on synthetic methodologies for functionalization of the pyrene core; we have found that formylation/acetylation or bromination of pyrene can selectly lead to functionalization at K‐region by Lewis acid catalysis. Herein, this Minireview highlights the direct synthetic approaches (such as formylation, bromination, oxidation, and de‐tert‐butylation reactions, etc.) to functionalize the pyrene in order to advance research on luminescent materials for organic electronic applications. Further, this article demonstrates that the future direction of pyrene chemistry is asymmetric functionalization of pyrene for organic semiconductor applications and highlights some of the classical asymmetric pyrenes, as well as the latest breakthroughs. In addition, the photophysical properties of pyrene‐based molecules are briefly reviewed. To give a current overview of the development of pyrene chemistry, the review selectively covers some of the latest reports and concepts from the period covering late 2011 to the present day.     

Palladium‐Catalyzed Carbonylations of Aryl Bromides using Paraformaldehyde: Synthesis of Aldehydes and Esters

Carbonylation reactions represent useful tools for organic synthesis. However, the necessity to use gaseous carbon monoxide is a disadvantage for most organic chemists. To solve this problem, novel protocols have been developed for conducting palladium‐catalyzed reductive carbonylations of aryl bromides and alkoxycarbonylations using paraformaldehyde as an external CO source (CO gas free). Hence, aromatic aldehydes and esters were synthesized in moderate to good yields.     

Single‐run capillary electrophoresis method for the fast simultaneous determination of amoxicillin,clavulanate, and potassium

We report a new fast method for the simultaneous determination of amoxicillin, clavulanate, and potassium by capillary electrophoresis with capacitively coupled contactless conductivity detection. Samples containing potassium as the cation, and both amoxicillin and clavulanate as anions were determined simultaneously in a single run (in less than 45 s) using 10 mmol/L of both 2‐amino‐2‐hydroxymethyl‐propane‐1,3‐diol and 3‐{[2‐hydroxy‐1,1‐bis(hydroxymethyl)ethyl]amino}‐1‐propanesulfonic acid (pH 8.4) as the background electrolyte. Limits of detection were 25.0, 5.0, and 4.0 μmol/L for amoxicillin, clavulanate, and potassium, respectively. The proposed method is inexpensive, simple, fast (75 injections h⁻¹), environment friendly (minimal waste generation), and accurate (recovery values between 98 and 103%). The results obtained with the proposed method were statistically similar (95% confidence level) to those obtained by using high‐performance liquid chromatography (amoxicillin and clavulanate) and flame photometry (potassium).     

Tesla微混合器结构参数对混合强度的影响

针对Tesla微混合器混合原理,利用计算流体力学(CFD)模拟与分析软件对其进行了三维数值模拟.模型采用有限体积法离散、SIMPLEC算法进行层流计算.分析了结构参数的改变对该混合器混合效果的影响,并采用混合强度值作为衡量指标.分析结果显示,不同通道高宽比和分离通道入流角度等结构参数对该微混合器的混合效果有重要影响.模...     

Systematic Study of Selected Diagonalization Methods for Configuration Interaction Matrices

Several modifications to the Davidson algorithm are systematically explored to establish their performance for an assortment of configuration interaction (CI) computations. The combination of a generalized Davidson method, a periodic two‐vector subspace collapse, and a blocked Davidson approach for multiple roots is determined to retain the convergence characteristics of the full subspace method. This approach permits the efficient computation of wave functions for large‐scale CI matrices by eliminating the need to ever store more than three expansion vectors ( b _i) and associated matrix‐vector products ( σ _i), thereby dramatically reducing the I/O requirements relative to the full subspace scheme. The minimal‐storage, single‐vector method of Olsen is found to be a reasonable alternative for obtaining energies of well‐behaved systems to within μE_h accuracy, although it typically requires around 50% more iterations and at times is too inefficient to yield high accuracy (ca. 10^?10 E_h) for very large CI problems. Several approximations to the diagonal elements of the CI Hamiltonian matrix are found to allow simple on‐the‐fly computation of the preconditioning matrix, to maintain the spin symmetry of the determinant‐based wave function, and to preserve the convergence characteristics of the diagonalization procedure. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1574–1589, 2001     

A limited resource model of fault-tolerant capability against cascading failure of complex network

We propose a novel capacity model for complex networks against cascading failure. In this model, vertices with both higher loads and larger degrees should be paid more extra capacities, i.e. the allocation of extra capacity on vertex i will be proportional to k_i ^γ , where k_i is the degree of vertex i and γ > 0 is a free parameter. We have applied this model on Barabási-Albert network as well as two real transportation networks, and found that under the same amount of available resource, this model can achieve better network robustness than previous models.     

Structural, electronic and optical properties of SrCl2 under hydrostatic stress

The results of first-principles theoretical study of the structural, electronic and optical properties of SrCl₂ in its cubic structure, have been performed using the full-potential linear augmented plane-wave method plus local orbitals (FP-APW+lo) as implemented in the WIEN2k code. In this approach both the local density approximation (LDA) and the generalized gradient approximation (GGA) are used for the exchange-correlation (XC) potential. Also we have used the Engel-Vosko GGA formalism, which optimizes the corresponding potential for band structure calculations. We performed these calculations with and without spin-orbit interactions. Including spin-orbit coupling cause to lifts the triple degeneracy at Γ point and a double degeneracy at X point. Results are given for structural properties. The pressure dependence of elastic constants and band gaps are investigated. The dielectric function, reflectivity spectra and refractive index are calculated up to 30 eV. Also we calculated the pressure and volume dependence of the static optical dielectric constant.