用数值遗传算法改进非线性PLS法进行构效关系研究

将数值遗传算法同非线性ＰＬＳ结合，改进和完善了非线性ＰＬＳ，推导了指数，对数，倒数和Ｓｉｇｍｏｉｄ函数的公式，构造了可以处理多种非线性函数关系的算法，可用于解决复杂的结构与性能相互关系。     

Synthesis and Second‐Order Nonlinearities of Chiral Prolinol‐Substituted Chromophores

A new series of thiophene‐ and furan‐containing chromophores with a chiral prolinol donor and a sulfone acceptor has been synthesized. The UV‐vis absorptions, second‐order nonlinear optical properties, and X‐ray crystal structures are described.     

Progress on phthalocyanine-conjugated Ag and Au nanoparticles: Synthesis,characterization, and photo-physicochemical properties

Phthalocyanine (Pc) complexes are an important class of dyes with numerous (e.g., biological, photophysical, and analytical) applications. Among the methods used to improve the properties of these complexes, one should mention the introduction of different substituents, variation of the central metal ion, ligand exchange, and conjugation to nanomaterials (e.g., carbon-based nanomaterials and metal nanoparticles (NPs)). This work briefly reviews Pc complex conjugation to Ag and Au NPs, highlights the different NP shapes, and discusses the diversity of conjugation approaches. Moreover, the use of UV–Vis spectroscopy, powder X-ray diffraction, X-ray photoelectron spectroscopy, transmission electron microscopy, atomic force microscopy, dynamic light scattering and Fourier transform infrared spectroscopy to characterize Pc-NP hybrids is summarized. The effect of conjugation on Pc photo-physicochemical properties (fluorescence, singlet oxygen generation, triplet state formation, and optical limiting behavior) is discussed, and future perspectives for the synthesis and applications of new hybrids are provided.     

Features and origin of the dynamic and the nonlinear piezoelectricity in poly(vinylidene fluoride)

Some of the piezoelectric coefficients of poly(vinylidene fluoride) are distinctly stress dependent. We report on their dependence on the frequency of an oscillatory stress excitation, on the amount of the remanent polarization in the sample materials, and on the magnitude of an offset stress. In order to explain the observed dynamic and nonlinear piezoelectric properties, a model is developed that attributes them to changes in the local polarization in an interphase between the crystalline and amorphous phases in this semicrystalline polymer.     

Classification of oxide glasses: A polarizability approach

A classification of binary oxide glasses has been proposed taking into account the values obtained on their refractive index-based oxide ion polarizability α_O2−(n₀), optical basicity Λ(n₀), metallization criterion M(n₀), interaction parameter A(n₀), and ion's effective charges as well as O1s and metal binding energies determined by XPS. Four groups of oxide glasses have been established: glasses formed by two glass-forming acidic oxides; glasses formed by glass-forming acidic oxide and modifier's basic oxide; glasses formed by glass-forming acidic and conditional glass-forming basic oxide; glasses formed by two basic oxides. The role of electronic ion polarizability in chemical bonding of oxide glasses has been also estimated. Good agreement has been found with the previous results concerning classification of simple oxides. The results obtained probably provide good basis for prediction of type of bonding in oxide glasses on the basis of refractive index as well as for prediction of new nonlinear optical materials.     

互穿网络型二阶非线性光学极化聚合物

报导了二阶非线性光学材料含对硝基苯偶氮苯烷基胺发色基团的聚氨酯和聚丙烯酸酯的互窗网络聚合物的合成和极化工艺，考察了微观形态，用电致色变法测定了其极化膜发色基团的取向度及取向的热稳定性，其二阶非线性光学系数ｘ＾（２）可达１０＾－７ｅｓｕ量级。该互穿网络聚合物极化膜有良好的光学性质和优异的热稳定性，在１２０℃温度下序参数可长期保持稳定。     

Complexity of flow time minimization in a crossdock truck scheduling problem with asymmetric handover relations

We address a novel truck scheduling problem arising in crossdocking logistics, in which inbound trucks carry items (pallets) which must be sorted and loaded onto outbound trucks. We minimize the utilisation of the warehouse by focusing on the synchronisation between the different related trucks. The problem is to assign the trucks to the doors of the warehouse and sequence them, in order to minimize the total time spent in the system by the pallets. We discuss the complexity of the problem, showing that even with a single door the problem is NP-hard in general, and discuss some special cases.     

导数振荡与应变能极小的平面分段三次参数Hermite插值

由于分段三次参数Hermite插值的切矢往往被作为变量,故可对其进行优化以使得构造的插值曲线满足特定的要求.为了构造兼具保形性与光顺性的平面分段三次参数Hermite插值曲线,给出了一种通过同时极小化导数振荡和应变能来确定切矢的方法.首先以导数振荡函数和应变能函数为双目标建立了切矢满足的方程系统;然后证明了方程系统存在唯一解,并给出了解的具体表达式;最后给出了误差分析,并通过数值算例表明方法的有效性.结果表明,相对于导数振荡极小化方法和应变能极小化方法,所提出的导数振荡和应变能极小化方法同时兼顾了平面分段三次参数Hermite插值曲线的保形性和光顺性.     

Decay rates of energy of the 1D damped original nonlinear wave equation

We consider the decay rate of energy of the 1D damped original nonlinear wave equation. We first construct a new energy function. Then, employing the perturbed energy method and the generalized Young’s inequality, we prove that, with a general growth assumption on the nonlinear damping force near the origin, the decay rate of energy is governed by a dissipative ordinary differential equation. This allows us to recover the classical exponential, polynomial, or logarithmic decay rate for the linear, polynomial or exponentially degenerating damping force near the origin, respectively. Unlike the linear wave equation, the exponential decay rate constant depends on the initial data, due to the nonlinearity.     

Minimum energy configurations on a toric lattice as a quadratic assignment problem

We consider three known bounds for the quadratic assignment problem (QAP): an eigenvalue, a convex quadratic programming (CQP), and a semidefinite programming (SDP) bound. Since the last two bounds were not compared directly before, we prove that the SDP bound is stronger than the CQP bound. We then apply these to improve known bounds on a discrete energy minimization problem, reformulated as a QAP, which aims to minimize the potential energy between repulsive particles on a toric grid. Thus we are able to prove optimality for several configurations of particles and grid sizes, complementing earlier results by Bouman et al. (2013). The semidefinite programs in question are too large to solve without pre-processing, and we use a symmetry reduction method by Permenter and Parrilo (2020) to make computation of the SDP bounds possible.