Electronic Structure and Optical and Paramagnetic Properties of Macromolecules with Conjugated Bonds

The electronic structure and optical and paramagnetic properties of macromolecules with conjugated bonds were studied. Their electronic structures were described by use of such modern theoretical techniques as the unrestricted Hartree-Fock method based on the Hubbard Hamiltonian. Paramagnetic and optical properties were explained on the basis of this theory.     

硒芳香杂环化合物的光谱和电化学性质

用紫外光谱，荧光光谱和循环伏安法研究了含硒芳香杂环化合物（苤硒脑）在不同溶剂中的谱学和电化学性质，对不同分子结构或取代基的苤硒脑化合物的性质进行了比较，并初步探讨了溶剂对苤硒脑化合物谱学性质的影响规律。     

Structural and Electronic Properties of New Materials Based on Thiophene and Phenylene

Theoretical study on the geometries and electronic properties of new conjugated compounds based on thiophene and phenylene was carried out. The theoretical ground-state geometries and electronic structures of the studied molecules were obtained using the density functional theory (DFT) method at B3LYP level with 6-31G(d) basis set. The electronic properties were determined by ZINDO/s, CIS/3-21G(d), and TD//B3LYP/3-21G(d) calculations performed on the B3LYP/6-31(d) optimized geometries. The effects of the ring structure and the substituents on the geometries and electronic properties of these materials were discussed. The results of this study indicate how the electronic properties can be tuned by the backbone ring or side group and suggest these compounds as good candidates for opto-electronic applications.     

核-壳结构CdSe/ZnS量子点的制备、硫醇修饰及其光学性能

采用高温有机相包覆技术制备了CdSe/ZnS核壳结构量子点材料,考察了包覆量对量子点材料的光学性能的影响,研究了含脂肪链和芳香基的双硫醇分子1,4-苯二甲硫醇和1,8-辛二硫醇对于具有核-壳结构的CdSe/ZnS量子点材料的修饰作用,考察了修饰作用对于量子点的量子效率和荧光强度等光学性能的影响.实验结果表明:随着硫化锌包覆量的增加,量子点的量子效率及其荧光发射强度明显提高;硫醇的修饰能显著增强量子点的发光强度,随着硫醇浓度的增加,其发光性能增强,但是达到一定程度后,光学性能基本不随硫醇浓度的变化而变化.根据固体核磁共振等实验结果推测:硫醇分子可能部分替代了量子点体系中的正三辛基氧膦配体,稳定了量子点体系,对量子点起修饰保护作用,从而提高了量子点的光学性能.     

基于噻吩和亚苯基合成的新物质的结构和电子性质

Theoretical study on the geometries and electronic properties of new conjugated compounds based on thiophene and phenylene was carried out. The theoretical ground-state geometries and electronic structures of the studied molecules were obtained using the density functional theory (DFT) method at B3LYP level with 6-31G(d) basis set. The electronic properties were determined by ZINDO/s, CIS/3-21G(d), and TD//B3LYP/3-21G(d) calculations performed on the B3LYP/6-31(d) optimized geometries. The effects of the ring structure and the substituents on the geometries and electronic properties of these materials were discussed. The results of this study indicate how the electronic properties can be tuned by the backbone ring or side group and suggest these compounds as good candidates for opro-electronic applications.     

Properties and hydrolysis of PLGA and PLLA cross-linked with electron beam radiation

Radiation has been used as a processing tool to modify the properties of polymers. The aim of this study is to understand how electron beam radiation, together with pentaerythritol tetraacrylate (PTTA) as a tetra-functional monomer, can alter the properties (i.e. thermal and mechanical) and hydrolysis rates of PLGA and PLLA. The effects of radiation dose and PFM concentration on the physical properties of the polymers were investigated. The results showed that upon irradiation PLGA and PLLA cross-linked, and an increased in gel content was observed. Glass transition temperature (T_g) and mechanical properties of the polymers also increased. Cross-linked PLGA and PLLA samples were found to retard hydrolytic degradation. The mechanical properties of these polymers were also unaffected by hydrolysis. In summary, PLGA and PLLA cross-linked with PTTA were found to have enhanced mechanical properties and were able to retard hydrolytic degradation.     

The Infuence of Salicin on Rheological and Film-Forming Properties of Collagen

Collagen films are widely used as adhesives in medicine and cosmetology. However, its properties require modification. In this work, the influence of salicin on the properties of collagen solution and films was studied. Collagen was extracted from silver carp skin. The rheological properties of collagen solutions with and without salicin were characterized by steady shear tests. Thin collagen films were prepared by solvent evaporation. The structure of films was researched using infrared spectroscopy. The surface properties of films were investigated using Atomic Force Microscopy (AFM). Mechanical properties were measured as well. It was found that the addition of salicin modified the roughness of collagen films and their mechanical and rheological properties. The above-mentioned parameters are very important in potential applications of collagen films containing salicin.     

Calculation of the microscopic and macroscopic linear and nonlinear optical properties of liquid acetonitrile. II. Local fields and linear and nonlinear susceptibilities in quadrupolar approximation

A discrete model based on the multipolar expansion including terms up to hexadecapoles was employed to describe the electrostatic interactions in liquid acetonitrile. Liquid structures obtained form molecular dynamics simulations with different classical, nonpolarizable potentials were used to analyze the electrostatic interactions. The computed average local field was employed for the determination of the environmental effects on the linear and nonlinear electrical molecular properties. Dipole-dipole interactions yield the dominant contribution to the local field, whereas higher multipolar contributions are small but not negligible. Using the effective in-phase properties, macroscopic linear and nonlinear susceptibilities of the liquid were computed. Depending on the partial charges describing the Coulomb interactions of the force field employed, either the linear properties (refractive index and dielectric constant) were reproduced in good agreement with experiment or the nonlinear properties [third-harmonic generation (THG) and electric field induced second-harmonic (EFISH) generation] and the bulk density but never both sets of properties together. It is concluded that the partial charges of the force fields investigated are not suitable for reliable dielectric properties. New methods are probably necessary for the determination of partial charges, which should take into account the collective and long-range nature of electrostatic interactions more precisely.     

Preparation and properties of composites based on caramelized aluminoborosilicate fabric and tetrafluoroethylene telomers

New composites based on activated caramelized aluminoborosilicate glass fabric and radiationsynthesized tetrafluoroethylene telomer solutions were prepared, and their properties were studied. The properties of materials prepared from standard commercial and caramelized glass fabrics were compared.     

Amino acids and peptides. XXVII. Synthesis of phytochelatin-related peptides and examination of their heavy metal-binding properties

Phytochelatin (PC)-related peptides were prepared by a conventional solution method and their heavy metal-binding properties were examined. Different from the Cu2+ and Cu+ -binding properties of metallothionein (MT)-related peptides, the Cu2+ and Cu+ -binding properties of PC-related peptides were fairly dependent on structure. It is of interest that gamma-Glu-Cys-Gly (glutathione) exhibited quite different Cu2+ and Cu+ -binding properties from those of other PC-related peptides and its binding abilities were comparable to those of MT-related peptides. The Cd2+ -binding properties of glutathione were similar to those of Cys, and the Cd2+ -binding abilities of PC-related peptides increased in proportion to the increase of gamma-Glu-Cys peptide unit.     

Synthesis and characterization of semifluorinated polymers and block copolymers

The goal of the investigation presented here was to evaluate the influence of semifluorinated side chains on the bulk structure and the surface properties of polysulfones with different chain structure. Thus, segmented block copolymers consisting of polysulfone and semifluorinated aromatic polyester segments as well as polysulfones having semifluorinated side chains randomly distributed over the polymer backbone were synthesized and characterized. Oxydecylperfluorodecyl side chains were used because of their strong tendency for self-organization. The influence of the chain architecture on the self-organization as well as on the surface properties, particularly the wetting behavior, was examined. It could be shown that despite of the higher self-organizing tendency of block copolymers the surface properties of both polymer types are comparable and depend only on the concentration of side chains.     

The effect of 3D printing on the morphological and mechanical properties of polycaprolactone filament and scaffold

Three‐dimensional (3D) printing becomes an attractive technique to fabricate tissue engineering scaffolds through its high control on fabrication and repeatability using the printing parameters. This technique can be combined by the finite element method (FEM), and tissue‐specific scaffolds with desirable morphological and mechanical properties can be designed and manufactured. In this study, the influential 3D printing parameters on the morphological and mechanical properties of polycaprolactone (PCL) filament and scaffold were studied experimentally and numerically. First, the effects of printing parameters and process on the properties of extruded PCL filament were investigated. Then, using FEM, the effects of filament specifications on the overall characteristics of the scaffold were evaluated. Results showed that both the printing process in terms of resting time and remaining time and the printing parameters like pressure, printing speed, and printing path length have influenced the filament properties. In addition, both the filament diameter and elastic modulus had significant effects on the properties of scaffold especially, a 20% increase in the filament diameter caused the scaffold compressive elastic modulus to rise by around 72%. It is concluded that the printing parameters and process must be tuned very well in fabricating scaffolds with the desired morphology and mechanical property.     

Synthesis and modification of fillers with derivatives of benzoic acids

The subject of this research work was an effect of liquid crystals on the properties of filled elastomer systems. Both commercially available and own synthesized liquid crystals were used. The elastomer was ethylene-propylene rubber, while precipitated silica and calcium carbonate were used as fillers. The liquid crystals were deposited on the surface of the fillers from solution. Their effect on the mechanical properties of the vulcanizates was studied.     

稀土对钛合金钢的析出与组织性能的影响

概述了稀土在钢中的研究现状,并重点说明了稀土在钛合金钢中的作用机制及对钢的组织与性能的影响。稀土加入钢中后起到细化了组织晶粒、净化钢液、细化夹杂的作用,改善了钢的力学性能、抗腐蚀性等性能;稀土加入含钛钢中后,对含钛第二相以及组织与性能起到一定积极作用,细小的TiN与TiC颗粒经常用于改善晶粒大小和改善钢的切削韧性和耐磨性等特点,对奥氏体晶粒的细化程度更加明显,促进了含细小钛第二相的富集、夹杂的弥散分布、夹杂的球化等,更为有效的改善钢的组织与性能。     

Chemistry of the surface and structural and adsorption properties of fluorinated carbon fiber and an adsorbent based on it

The chemistry of the surface and structural and adsorption properties of fluorinated carbon fiber were studied by IR spectroscopy, gas chromatography, and static adsorption of vapors and dyes from aqueous solutions. Also, the quantitative characteristics of the influence of a binder (polytetrafluoroethylene) used to prepare a granulated adsorbent on the basis of the fiber were determined. The functional properties of the adsorbent were found to be largely determined by the properties of the initial fluorocarbon fiber. Fluorocarbons were shown to possess a developed porous structure and highly hydrophobic chemically homogeneous nonpolar surface for the adsorption of most of the organic compounds studied.     

Effect of molecular interactions on the miscibility and structure of polymer blends

The effect of polymer-polymer interactions on the miscibility and macroscopic properties of PVC/PMMA, PVC/PS and PMMA/PS blends were studied in the entire composition range. The miscibility of the components was characterized by the Flory-Huggins interaction parameter or by quantities related to it. Thermal analysis, light transmittance measurements, and scanning electron microscopy were carried out on the blends and their mechanical properties were characterized by tensile tests. Interactions were analyzed by infrared spectroscopy and contact angle measurements. All three polymer pairs form heterogeneous blends, but the strength of molecular interactions is different in them, the highest is in PVC/PMMA system resulting in partial miscibility of the components and beneficial mechanical properties. The structure of these blends depends strongly on composition. A phase inversion can be observed between 0.5 and 0.6 PMMA content accompanied with a significant change in structure and properties. The PVC/PS and the PMMA/PS pairs are immiscible, though the results indicate the partial solubility of the components. The analysis of the surface characteristics of the components and the comparison of quantities derived from them with miscibility as well as with the macroscopic properties of blends revealed that blend properties cannot be predicted in this way, since they are affected by several factors.     

苯氧基萘并萘醌衍生物的合成与光致变色性能研究

设计合成了16个新的具有不同迁移基团、不同取代基及双苯氧基萘的苯氧基并萘醌化合物; 通过红外光谱、核磁共振、质谱等方法对其结构进行了表征; 利用紫外-可见光谱研究化合物的光致变色性, 结果表明, 化合物的结构影响其变色性能, 当迁移基团为芳香基时, 其变色性较好; 主链醌环上有取代基时, 化合物成色体最大吸收波长红移; 双苯氧基萘并萘醌化合物较相应的单化合物有较大的摩尔吸光系数; 随着苯基上取代基增大, 其成色速率常数变小.     

Influence of different curing systems on the physico-mechanical properties and stability of SBR and NR rubbers

The physical properties of radiation, sulfur and peroxide-cured styrene–butadiene rubber (SBR) and natural rubber (NR) were compared. The dependence of the mechanical properties of the radiation-vulcanized SBR and NR on the coagent concentration and radiation dose was studied. The effect of thermal aging on the mechanical properties of the different rubber formulations was discussed. The radiation-cured formulations of SBR have superior mechanical properties and thermal stability compared with those of the chemically vulcanized compounds. Whereas, the radiation-cured formulations of NR have similar mechanical properties but superior thermal stability (based on the % change in E after thermal aging), when compared with those of the sulfur-vulcanized compounds and slightly better than those of the peroxide-vulcanized compounds.     

The influence of polypyrrole coatings on the mechanical and friction and wear properties of bamboo fiber filled PA6 composites

The effects of polypyrrole coatings on the tensile and tribological properties of bamboo fiber reinforced polyamide 6 (PA6) composites were studied. Tribological tests were conducted using a block‐on‐ring arrangement. It was observed that the polypyrrole coatings played a main role in the tensile‐resistant and wear‐resistant properties of the PA6 composites. The tensile properties were ruled by the fiber‐matrix adhesion. And the excellent tribological performance of the fillers improved the tribological properties of PA6 composites. The optimum content of polypyrrole coating concentration is 7vol%.     

不同有机化蒙脱土对聚丙烯/蒙脱土纳米复合材料结构和性能的影响

采用不同的有机改性剂制备了三种含羟基极性基团、环氧基和不含极性基团的有机化蒙脱土, 并与混有少量马来酸酐接枝聚丙烯的聚丙烯基体进行复合, 制备了聚丙烯粘土纳米复合材料. 采用X射线衍射仪、透射电子显微镜、热分析仪、示差扫描热分析仪和力学测试仪对样品进行结构表征和力学性能测试. 探讨和比较了不同有机化蒙脱土对聚丙烯/蒙脱土纳米复合材料结构和性能的影响. 结果表明, 携带极性基团的有机改性剂和马来酸酐接枝聚丙烯的强烈相互作用有利于有机化蒙脱土在复合材料中的插层、剥离和稳定性, 由此形成的聚丙烯粘土纳米复合材料具有更高的结晶度, 其力学性能的提高也更为显著.