Anion-controlled geometrically different Cu(II) ion-based coordination polymers and green synthetic route for copper nanoparticles: a combined experimental and computational insight

Abstract

The Cu(II) ion-based polymeric complexes [Cu(2,2′-bpy).(N₃)₂]_n (I), [Cu₂(2,2′-bpy)₂.(N₃)₄]_n (II), and monomeric complex [Cu(2,2′-bpy).(NO₃)₂].5H₂O (III) have been synthesized with rigid (–N₃) and aromatic (2,2′-bpy = 2,2′-bipyridyl) ligand. The rigid azide group is responsible for the formation of 1-D extended structures in complexes I and II where as in the case of complex III, a monomeric complex is formed due to lack of a bridging group like –N₃, resulting in limitation in dimensionality. The thermal stability of the 1-D complexes is comparatively higher than monomeric complex III. Hirshfeld surface analysis has also been applied to investigate other weak interactions and compared with the results from single-crystal X-ray data. Due to the presence of paramagnetic metal centers and long metal···metal distances in complexes I and II and presence of lattice water molecules in complex III, decrease in luminescence intensities have been observed. To attain further insights into the aforementioned interesting species, some chemical concepts such as highest occupied molecular orbital–lowest unoccupied molecular orbital gap, electronic chemical potential, chemical hardness, and electrophilicity index, identified as a derivative of electronic energy, have also been emphasized employing the quantum chemical calculations in the framework of the density functional theory method using the M06-2X/ 6-31G** level of study. Further, these complexes have been used to synthesize copper nanoparticles by applying a green synthetic route.     

碱化法制备聚合氯化铁絮凝剂的稳定性和形态分布研究

采用碱化法制备高浓度聚合氯化铁工艺得到了不同碱化剂和稳定剂的不同加入时间对形态分布的影响，以及碱化剂加入速度和碱化度对稳定性的影响，研究结果表明：作为碱化剂，NaHCO3优于NaOH；先加入稳定剂的制备方法对提高PFC的稳定性及混凝特性有利；在碱化度B=0．4时制备的PFC稳定性最差。     

Phonon spectra in one-dimensional quasicrystals

The propagation of phonons in one-dimensional quasicrystals is investigated. We use the projection method which has been recently proposed to generate almost periodic tilings of the line. We define a natural Laplace operator on these structures, which models phonon (and also tight-binding electron) propagation. The selfsimilarity properties of the spectrum are discussed, as well as some characteristic features of the eigenstates, which are neither extended nor localized. The long-wavelength limit is examined in more detail; it is argued that one is the lower critical dimension for this type of models.     

基于4，8-二氢二呋咱[3，}4-b，e]吡嗪高能材料的设计与筛选

为了寻找高能量密度的材料,本文设计了一系列基于4,8-二氢二呋咱[3,4-b,e]吡嗪的含能材料. 利用密度泛函理论研究了它们结构与性质之间的关系. 结果表明,这些设计化合物的性质受到含能基团和杂环取代基的影响. -N₃含能基团是提高设计化合物生成热的最有效取代官能团,而四唑环/-C(NO₂)₃基团对炸药的爆轰性能有较大贡献. 键解离能分析表明,引入-NHNH₂,-NHNO₂,-CH(NO₂)₃和-C(NO₂)₃基团会显著降低键解离能. 由于化合物A8,B8,C8,D8,E8和F8具有良好的爆轰性能和热稳定性,最终被筛选为潜在的高能密度材料. 此外,还计算了这些筛选化合物的电子结构.     

Maximal Lyapunov exponent and rotation numbers for two coupled oscillators driven by real noise

Asymptotic expansions for the exponential growth rate, known as the Lyapunov exponent, and rotation numbers for two coupled oscillators driven by real noise are constructed. Such systems arise naturally in the investigation of the stability of steady-state motions of nonlinear dynamical systems and in parametrically excited linear mechanical systems. Almost-sure stability or instability of dynamical systems depends on the sign of the maximal Lyapunov exponent. Stability conditions are obtained under various assumptions on the infinitesimal generator associated with real noise provided that the natural frequencies are noncommensurable. The results presented here for the case of the infinitesimal generator having a simple zero eigenvalue agree with recent results obtained by stochastic averaging, where approximate ItÔ equations in amplitudes and phases are obtained in the sense of weak convergence.Dedicated to Thomas K. Caughey on the occasion of his 65th birthday.     

关于推广的Kolmogorov系统的解的定性研究

讨论了推广的单种群Kolmogorov系统的严格正解的存在性,惟一性及全局渐近稳定性,得到了比通常Kolmogorov系统更一般的结果,进一步在周期与概周期的情形下,得到了正周期解与正概周期的存在性。     

利用Backstepping法设计机械手跟踪控制器

针对机械手跟踪控制问题提出了一种新的设计方法 .此法应用 Bachstepping方法的思想 ,保证系统稳定的条件下 ,同时设计控制规律和观测器 ,并用数字仿真对设计法的正确性进行了验证     

一类具有媒体效应和追踪隔离的SIQR时滞传染病模型

建立了一类具有媒体效应和追踪隔离的SIQR时滞传染病模型,给出了模型的基本再生数R_{\mathrm{0}},并从稳定性、持久性和分支角度对该模型进行了理论分析和数值模拟。研究结果表明,由媒体报道产生的时滞\tau在各影响因子的临界值处出现Hopf分支。当\tau固定时,随着媒体的广泛报道,易感者对疾病信息认识的偏差程度\delta不断增加,模型由周期性振荡转为平衡;随着有效接触率最大削减作用{\beta }_{\mathrm{0}}和{\beta }_{\mathrm{00}}的不断增加,模型又由平衡状态转为周期性振荡。还研究了\delta,{\beta }_{\mathrm{0}},{\beta }_{\mathrm{00}}以及被追踪隔离者相关信息的媒体报道准确率\sigma对传染病发展的影响。结果表明,媒体对传染病信息的广泛报道以及提高报道信息的准确率可降低疾病传播,有利于控制传染病。     

Physical implication of two problems in transition prediction of boundary layers based on linear stability theory

Up to now,the most widely used method for transition prediction is the one based on linear stability theory.When it is applied to three-dimensional boundary layers,one has to choose the direction,or path,along which the growth rate of the disturbance is to be integrated.The direction given by using saddle point method in the theory of complex variable function is seen as mathematically most reasonable.However,unlike the saddle point method applied to water waves,here its physical meaning is not so obvious,as the frequency and wave number may be complex.And on some occasions,in advancing the integration of the growth rate of the disturbance,up to a certain location,one may not be able to continue the integration,because the condition for specifying the direction set by the saddle point method can no longer be satisfied on the basis of continuously varying wave number.In this paper,these two problems are discussed,and suggestions for how to do transition prediction under the latter condition are provided.     

Beam bending through compound structure with two subwavelength metallic slits in each period

To provide a more practical, easy-to-implement method to achieve directional modulation with a plasmonic lens, beam manipulation method via compound metallic gratings with two subwavelength slits filled with different dielectrics inside each period is proposed and numerically investigated by finite-difference time-domain (FDTD) method. Compared with conventional metal-grating based structures, phase retardation is tuned by the Fabry-Pérot (FP) resonant condition and light bending is achieved by constructing a carefully designed, curved phase front for the plasmonic lenses. Our designs have advantages in ease of fabrication and capability to perform in the far field. With these advantages, the designs are expected to be valuable in applications such as plasmonic circuits and photonic communication.