Ab Initio and DFT Studies on CO2 Interacting with Znq+–Imidazole (q=0, 1, 2) Complexes: Prediction of Charge Transfer through σ‐ or π‐Type Models

Using first‐principles methodologies, the equilibrium structures and the relative stability of CO₂@[Zn^q+Im] (where q=0, 1, 2; Im=imidazole) complexes are studied to understand the nature of the interactions between the CO₂ and Zn^q+–imidazole entities. These complexes are considered as prototype models mimicking the interactions of CO₂ with these subunits of zeolitic imidazolate frameworks or Zn enzymes. These computations are performed using both ab initio calculations and density functional theory. Dispersion effects accounting for long‐range interactions are considered. Solvent (water) effects were also considered using a polarizable continuum model approach. Natural bond orbital, charge, frontier orbital and vibrational analyses clearly reveal the occurrence of charge transfer through covalent and noncovalent interactions. Moreover, it is found that CO₂ can adsorb through more favorable π‐type stacking as well as σ‐type hydrogen‐bonding interactions. The inter‐monomer interaction potentials show a significant anisotropy that might induce CO₂ orientation and site‐selectivity effects in porous materials and in active sites of Zn enzymes. Hence, this study provides valuable information about how CO₂ adsorption takes place at the microscopic level within zeolitic imidazolate frameworks and biomolecules. These findings might help in understanding the role of such complexes in chemistry, biology and material science for further development of new materials and industrial applications.     

Construction of 1,3-disubstituted 4-oxo-1,4-dihydroquinolines as a potential antibacterial agents

Research on Chemical Intermediates - A novel series of 1,3-disubstituted 4-oxo-1,4-dihydroquinolines as antimicrobial agents were designed and synthesized. Their structures have been confirmed...     

The Sextic Centrifugal Distortion Terms for an Open-Shell Complex Consisting of a Diatomic Molecule in a Σ Electronic State and a Closed-Shell Partner

An effective Hamiltonian for calculating rotational energy levels of an open-shell diatomic molecule, in a ^2S+1Σ electronic state, weakly bonded to a closed-shell partner was presented (W. M. Fawzy, J. Mol. Spectrosc. 191, 68–80 (1998)). The Hamiltonian was given as H = H_ev + H_rot + H_sr + H_ss + H_cd + H_srcd + H_sscd, where all the quartic centrifugal distortion correction terms were included in the Hamiltonian term H_cd but the sextic centrifugal distortion terms were ignored. This Hamiltonian is useful in cases where the complex has a well-defined equilibrium geometry and if the barrier to large-amplitude motion is large compared to the rotational constant of both the closed-shell molecule and its paramagnetic partner; if the barrier to large-amplitude motion is small compared to the rotational constant of one or both of the fragments, then a different treatment is required. In this paper, we introduce the new Hamiltonian terms H^sex(A)_cd and H^sex(S)_cd, which represent the sextic centrifugal distortion correction terms for an asymmetric rotor. We also introduce all the nonvanishing matrix elements of each of the H^sex(A)_cd and H^sex(S)_cd operators. These operators and their matrix elements are required for calculating the rotational energy levels of relatively high J values in the described type of weakly bonded open-shell complexes. The terms H^sex(A)_cd and H^sex(S)_cd and their matrix elements are also valid for any stable asymmetric rotor in a nondegenerate electronic state. A brief discussion of the new Hamiltonian terms and their matrix elements is given.     

Application of Molecularly Imprinted Polymers in the Analysis of Waters and Wastewaters

The increase of the global population and shortage of renewable water resources urges the development of possible remedies to improve the quality and reusability of waste and contaminated water supplies. Different water pollutants, such as heavy metals, dyes, pesticides, endocrine disrupting compounds (EDCs), and pharmaceuticals, are produced through continuous technical and industrial developments that are emerging with the increasing population. Molecularly imprinted polymers (MIPs) represent a class of synthetic receptors that can be produced from different types of polymerization reactions between a target template and functional monomer(s), having functional groups specifically interacting with the template; such interactions can be tailored according to the purpose of designing the polymer and based on the nature of the target compounds. The removal of the template using suitable knocking out agents renders a recognition cavity that can specifically rebind to the target template which is the main mechanism of the applicability of MIPs in electrochemical sensors and as solid phase extraction sorbents. MIPs have unique properties in terms of stability, selectivity, and resistance to acids and bases besides being of low cost and simple to prepare; thus, they are excellent materials to be used for water analysis. The current review represents the different applications of MIPs in the past five years for the detection of different classes of water and wastewater contaminants and possible approaches for future applications.     

模糊一次方程求解的实际研究

传统的加法,减法,乘法和除法运算都属于自然运算,因此不能用于区间数（interval）的分析中,故需要进一步研究区间数的特殊的运算规律。本文介绍模糊集合理论中的区间数进行加、减、乘、除等特殊的算术运算规律为基础,主要介绍并提出模糊一次方程bx＋a=c的求解过程及方法,并给出其模糊方程的解。     

Templating Ag on DNA/polymer hybrid nanowires: Control of the metal growth morphology using functional monomers

Ag nanowires and nanoparticles have been formed on hybrid λ-DNA/conducting polymer templates. The strong, but non-covalent, interaction of the conducting polymer with the double helix allowed us to incorporate chemical functionalities (alkynyl) into the DNA/conducting polymer strands by synthesis of functional monomers. Oxidative polymerisation of alkynyl-thienylpyrrole in the presence of λ-DNA produced conductive nanowires bearing alkyne groups; we show, using a combination of AFM, cAFM and EFM phase measurements that the alkyne functionality strong influences the subsequent templating reaction of Tollens’ reagent to produce uniform conductive nanowires comprised of many connected Ag clusters.     

Review of Computational Aeroacoustics Algorithms

This paper presents a review of recent advancements in computational methodology for aeroacoustics problems. High-order finite difference methods for computation of linear and nonlinear acoustic waves are the primary focus of the review. Schemes for numerical simulation of linear waves include explicit optimized and DRP finite-difference operators, compact schemes, wavenumber extended upwind schemes and leapfrog-like algorithms. Both spatial approximations and time-integration techniques, which include low-dissipation low-dispersion Adams-Bashforth and Runge-Kutta (RK) methods, are examined. Wave propagation properties are analysed in the wavenumber and frequency space. Different approaches to eliminate short-wave spurious numerical waves are also reviewed. Methods for simulating nonlinear acoustic phenomena include essentially non-oscillatory (ENO) schemes, numerical adaptive filtering for high-order explicit and compact finite-difference operators, MacCormack and adaptive compact nonlinear algorithms. A literature survey of other CAA methods is provided in the introductory part.     

Corrigendum of “Similarity analysis in magnetohydrodynamics: Hall effects on free convection flow and mass transfer past a semi-infinite vertical flat plate” [International Journal of Non-Linear Mechanics 38 (2003) 513–520]

The problem of steady, laminar mixed convection heat and mass transfer past a semi-infinite vertical plate in the presence of Hall current has been studied. The governing partial differential equations describing the problem are transformed to a system of non-linear ordinary differential equations with appropriate boundary conditions using Lie's method of infinitesimal transformation groups. The non-linear ordinary differential equations are solved numerically using Chebyshev spectral method. The effects of various parameters on the velocity profiles, temperature and concentration profiles are presented and discussed. This work is an extension and correction for the paper by Megahed et al. [1], published in International Journal of Non-Linear Mechanics 38 (2003) 513–520.     

以脉冲萃取柱利用三异辛胺从高浓度铀溶液中回收铀

利用三异辛胺(TOA)纯化Gattar小型试验工厂的高浓度铀溶液(洗脱液的铀浓度7 g·L^-1),研究了脉冲萃取柱的性能。利用实验室级脉冲萃取柱进行了实验室规模的溶剂萃取实验和后续实验。结果表明,在室温、pH=1和有机相与水相的比例(V_O/V_A)约为1.8：1时,加入二(2-乙基己基)磷酸(D2EHPA)使其与TOA的比例(V_D2EHPA/V_TOA)为2：3,可使萃取克服Cl-的抑制效应,提高效率。将结论用于考察试验工厂级萃取柱的流体力学和传质性能,结果表明用脉冲萃取柱萃取铀可以达到97%的萃取效率,具有可行性。     

Monte Carlo Simulations on Nanoparticles in Elastomers. Effects of the Particles on the Dimensions of the Polymer Chains and the Mechanical Properties of the Networks

Summary: Reinforcement of elastomers is modeled using Monte Carlo simulations on rotational isomeric state chains, to characterize their spatial configurations in the vicinity of filler particles. The resulting filler-perturbed distributions of the chain end-to-end distances are in agreement with experimental results gotten by neutron scattering. The use of these distributions in a standard molecular theory of rubberlike elasticity produces stress-strain isotherms for elongation that are consistent with available experimental results.