Simulation of Electrical and Thermal Behavior of Poly(propylene) / Carbon Filler Conductive Polymer Composites

PP-carbon CPC show interesting thermo-electrical properties, smooth resistivity increase with temperature up to 150°C and consequently high power dissipation on a wide temperature range. The addition of short carbon fibers to PP already formulated with carbon black increases sharply the electrical conductivity of the CPC but does not have much influence on thermal conductivity as it could have been expected from the favorable aspect ratio of the fibers. The simulations of the thermo-electrical behavior of the CPC under tension put into evidence a temperature gradient at high heat flux due to the low thermal conductivity, which may damage the material itself.     

亲水性聚硅氧烷改性天然乳胶的性能

以亲水性聚硅氧烷KGF-903共混改性天然乳胶,通过拉力试验、老化试验、接触角测量和扫描电子显微镜等研究了聚硅氧烷的添加量对天然乳胶力学性能、抗老化性能、亲水性能和表面形貌的影响。结果表明,KGF-903含量在1.5%时拉伸强度有最佳的改性效果;KGF-903添加量约为3%时断裂伸长率达到最大,老化前后的断裂伸长率比改性前分别提高57%和50%。随着KGF-903含量的增加,改性天然乳胶片的水接触角逐渐减小;扫描电子显微镜观察的结果表明,添加聚硅氧烷能改变乳胶的分散状态。利用小试的最佳配方(即KGF-903的添加量为1.5%)生产了2批次医用导尿管,其表面光洁度、导尿管球囊的成品率、管身硬度、连接器与导尿管排泄锥形接口所承受的拉力和充气漏斗与引流漏斗连接处所承受的拉力等均有显著的提高,有效改善了产品的质量。     

New Ternary Boride Carbides RE10B9+xC10–x (RE = Gd,Tb; x ≈︁ 0.2): Infinite Boron Carbon Branched Chains

New ternary rare earth metal boride carbides with compositions close to RE₁₀B₉C₁₀ (RE = Gd, Tb) were prepared from the elements by melting around 1800 K followed by annealing in silica tubes at 1270 K for one month. The crystal structure of the terbium compound was solved by single‐crystal X‐ray diffraction. It crystallizes in a new structure type in the monoclinic space group P2₁/c, a = 7.937(1), b = 23.786(2), c = 11.172(1) Å, β = 133.74(1)°, Z = 4, R1 = 0.045 (wR2 = 0.11) for 5713 reflections with I_o > 2σ(I_o). In the structure BC₂ units and single carbon atoms are attached to a zigzag boron chain forming the unprecedented B₁₈C₁₈ branching unit with a B–B distance of 2.42(2) Å between these units. In addition isolated carbon atoms occupy the centres of elongated octahedra formed by rare earth metal atoms. Disorder in the terbium position together with anomalous displacement ellipsoids for carbon atoms except of those in the BC₂ fragments can be rationalized in terms of a slight deviation in stoichiometry, Tb₁₀B_9+xC_10–x (x ≈? 0.2). The terbium compound is ferromagnetic below T_C ≈? 45 K. Due to the presence of moderately narrow domain walls the magneto‐crystalline energy is small.     

Synthesis,Structure and Magnetic Properties of dimeric Nickel(II) Benzoate with Pyridyl‐substituted Nitronyl Nitroxides

The novel heterospin complex [Ni₂(PhCOO)₄(NITpPy)₂]·2CH₃CN ( 1 ) was synthesized by the reaction of nickel benzoate and 2‐(4‐pyridyl)‐4,4,5,5‐tetramethylimidazoline‐1‐oxyl‐3‐oxide (NITpPy) in acetonitrile and dichloromethane solutions. The X‐ray structure determination shows that complex 1 consists of a symmetrical dimeric Ni^II benzoate paddle‐wheel core and pyridyl nitrogen atoms of radical ligands at the apical position, in addition, the temperature (2–300K) dependent magnetic susceptibility measurements indicate that 1 has antiferromagnetic behavior.     

Four Zn(II)/Cd(II)-3-amino-1,2,4-triazolate frameworks constructed by in situ metal/ligand reactions: Structures and fluorescent properties

Four Cd(II) and Zn(II) complexes with the in situ-generated ligand of 3-amino-1,2,4-triazolate (AmTAZ⁻) were isolated from the solvothermal reactions of the corresponding Cd(II) or Zn(II) salts with 5-amino-1H-1,2,4-triazole-3-carboxylic acid (AmTAZAc). Their structures were determined by single-crystal X-ray diffraction analysis. [Zn(AmTAZ)(CH₃COO)] (1) presents a two-dimensional framework constructed from Zn(II) ions and μ₃-AmTAZ⁻ ligands. A remarkable feature of [Zn₄(AmTAZ)₄(SO₄)(OH)(C₂O₄)_0.5]·2H₂O (2) is the construction of the building units of octagonal cylinders which interact with each other by sharing one face or overlapping, resulting in the formation of a three-dimensional framework with three kinds of 1D channels. [Cd(AmTAZ)Br] (3) crystallizes in a chiral space group P2₁2₁2₁, giving a homochiral three-dimensional framework with two types of helical channels (left- and right-handed). Different from the others, the 3-amino-1,2,4-triazole molecules in [Cd(AmTAZH)SO₄] (4) behave as neutral μ₂-2,4-bridges to connect the two-dimensional CdSO₄ sheets into a three-dimensional framework. Of all, 2 and 3 display different fluorescent properties probably due to different metal ions, coordination environments and structural topologies.     

Synthesis, crystal structures, and luminescent properties of two types of lanthanide phosphonates

Hydrothermal reactions of different lanthanide(III) salts with an amino-diphosphonate ligand (H₄L=C₆H₅CH₂N(CH₂PO₃H₂)₂) led to two series of lanthanide phosphonates, namely, Ln(H₂L)(H₃L) (Ln=La, 1; Pr, 2; Nd, 3; Sm, 4; Eu, 5; Gd, 6; Tb, 7). Compounds 1-5 feature a one-dimensional (1D) chain structure in which dimers of two edge-sharing LnO₈ polyhedra are interconnected by bridging phosphonate groups, such 1D arrays are further interlinked via strong hydrogen bonds between non-coordinated phosphonate oxygen atoms into a two-dimensional (2D) layer with the phenyl groups of the ligands orientated toward the interlayer space. Compounds 6 and 7 also show a different 1D array in which the LnO₆ octahedra are bridged by phosphonate groups via corner-sharing, such chains are also further interlinked by hydrogen bonds into a 2D supramolecular layer. Compounds 5 and 7 emit red and green light with a lifetime of 2.1 and 3.7 ms, respectively.     

Molecular dynamics modeling in quantum chemical calculations. Optical absorption spectra of 1,3-Dimethyl-1H-Pyrazolo[3,4-b]quinoline derivatives

Paper presents the quantum chemical modeling of the optical absorption spectra of 6-fluoro, 6-bromo, 7-trifluoromethyl, 6-cyano and 6-carboethoxy derivatives of 1,3-Dimethyl-1H-Pyrazolo[3,4-b]quinoline. The calculations are performed by means of the semiempirical quantum chemical methods (AM1 or PM3) in combination with molecular dynamics (MD) simulations at T=300 K. It is shown that a particular rotational dynamics of the methyl, trifluoromethyl or ethyl groups practically does not influence the optical absorption in the spectral range 200-500 nm whereas broadening of absorption bands may be well reproduced within MD simulations including all types of nuclei vibrations. The results of calculations are compared with the measured spectra of optical absorption. The quantum chemical method AM1 in combination with MD simulations gives for all dyes the best agreement between the calculated and measured spectral positions of the first absorption band (absorption threshold).     

Correlations between topological features and physicochemical properties of molecules

The article reviews in brief, thede novo group additivity approach and, at length, the different topological approaches to obtain predictive and internally consistent correlations between various properties and structural features of molecules. The stress has mainly been on the molecular connectivity method. A new rational scheme for nomenclature of connectivity indices of different orders and types is introduced. The concept of the perturbation connectivity parameter developed by us recently has been applied to obtain correlations for molar refraction, boiling point, molar volume, heat of atomisation, heat of combustion, heat of vaporisation, magnetic susceptibility and critical constants of alkanes, alcohols and alkylbenzenes. A comparative study of various approaches reveals that the present perturbation topological approach has an edge over other similar methods.     

Solid state extrusion of thermoplastic elastomers 4

A solid state extrusion technique is applied as to produce oriented block copoly(ether ester) under various physical conditions. The morphology of the extruded samples is characterized in relation to the extrusion parameters and hard segment compositions of the polymer, using thermal analysis and X-ray methods. The lateral dimensions of the crystalline domains are found to be approximately 150 Å depending on the extrusion conditions. The statistics of the long range periodicity of the structure along the extrusion direction is in agreement with a one-dimensional two phase model, the crystalline portion of which does not vary much in thickness (35 – 45 Å). The unexpected increase in the long period and the thermal shrinkage suggest the existence of strained interlamellar amorphous chains (tie molecules). The observed variations in tensile properties are interpreted under the assumption that both the number of such tie molecules and their fully extended lengths are determined by the hard segment composition and the extrusion conditions. It is also argued that the increase in the glass transition temperature is not only a function of the composition of hard segments in the amorphous phase but also of the number of strained tie molecules.Herrn Dr. Dr. h. c. H. Hellmann zum 70. Geburtstag gewidmet.Part 3 cf. lit [11]