Influence of stereoerrors on the formation of helices during early stage crystallization of isotactic polyproyplene

Coarse-grained, on-lattice Monte Carlo simulations are performed to investigate the role of stereotacticity defects along an isotactic polypropylene chain on the formation of 3₁-helices, which form the basic crystalline order within the chain. For this reason, systems with various stereoerror configurations are studied and are compared to neat isotactic polypropylene. All systems are equilibrated above the melting temperature and are cooled to lower temperatures in a stepwise manner, making sure each system is equilibrated at every temperature. Results indicate that chain ends have the lowest probability of being found in helices. Addition of a single stereoerror (mrm) decreases the probability of five repeat units' participation in helices (the repeat unit that contains the stereoerror and two nearest repeat units on both sides). The probability profile becomes more complicated when the number of stereoerrors increases, however, the results indicate that the effects of many stereoerrors can be explained by a simple addition of the effect of each stereoerror considered individually. The results also indicate that the presence of even a single stereoerror eliminates (within the temperature range studied) the transition to longer, more stable helices observed in neat isotactic polypropylene. © 2007 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 45: 3349–3360, 2007     

First‐principles study of the (001) surface of cubic PbTiO3

We present first‐principles calculations on the (001) surfaces of cubic PbTiO₃ with PbO and TiO₂ terminations. The cleavage energy, surface energy, surface grand potential, surface relaxation and surface electronic structure have been investigated by using the projector‐augmented wave method under generalized gradient approximation (GGA). The results show that surface energy of a TiO₂‐terminated surface is a little lower than that of a PbO‐terminated one, thus allowing both terminations to coexist. The PbO‐termination is stable in O‐ and Pb‐rich environments, while on the contrary, the TiO₂‐termination is stable in O‐ and Pb‐poor conditions. In addition, the surface rumpling S of a PbO‐terminated surface is slightly larger than that of a TiO₂‐terminated one. The relaxations dominantly take place on the outermost three layers, and an oscillatory (? + ?) damping (|Δd₁₂ | > | Δd₂₃ | > | Δd₃₄|) relaxation phenomenon appears for both terminations. The band gaps of both PbO‐ and TiO₂‐terminations are slightly lower than that of the bulk. Moreover, the DOS curves of each layer show that for the TiO₂‐termination, the top of the valence band of the first and third TiO₂ layers moves toward Fermi level. Copyright © 2008 John Wiley & Sons, Ltd.     

Copolymer Structure and Properties of Aromatic Polysulfonamides

A series of aromatic polysulfonamides with various monomer ratios of 4,4′-diaminodiphenylsulfone (p-DDS) and 3,3′-diaminodiphenylsulfone (m-DDS) were synthesized to investigate the relationship between copolymer composition and their properties. The copolymer composition was determined from nuclear magnetic resonance (NMR). It was found that the copolymer composition of the polysulfonamides varied little from the monomer ratio; thus, similar reactivity of the two diaminodiphenylsulfones was shown by the results. From the analysis of the thermal properties of the polysulfonamides, high thermal stability of the copolymers was shown both in N₂ and air and the decomposition temperature exhibited little dependence on the copolymer composition. However, the glass transition temperatures (T_g ) decreased obviously with increasing m-DDS segments, which is helpful to improve the solubility and spinnability of these polysulfonamides.     

Laser-conditioning mechanism of ZrO_2/SiO_2 HR films with fitting damage probability curves of laser-induced damage

<正>The method of fitting damage probability curves of laser-induced damage is introduced to investigate the laser-conditioning mechanism of ZrO_2/SiO_2 high reflection(HR) films.The laser-induced damage thresholds(LIDTs) of the sample are tested before and after the laser-conditioning scanning process.The parameters of the defects are obtained through the fitting process of the damage probability curve.It can be concluded that the roles of laser conditioning include two aspects:removing defects with lower threshold and producing new defects with higher threshold.The effect of laser conditioning is dependent on the competition of these two aspects.     

铜与缓冲剂Bicine及芳香氮碱三元混配配合物的稳定性研究

用pH电位滴定法测定了HL的酸常数（L＝苯并咪唑，吡啶，3，4－二甲基吡啶，异喹啉）以及二元配合物CuL2＋和三元混配配合物Cu（Bic）L＋（Bic-＝Bicine的单电荷阴离子）的稳定常数．三元混配配合物相对于二元配合物的稳定性用△lgKCu＝lgKCu(Bic)Cu(Bic)L-lgKCuCuL来表示．结果表明由于δ-π协同效应和疏水作用，三元混配配合物有较强的稳定性     

废渣添加剂对型煤理化指标影响的实验研究

选择电石渣、硼泥和粉煤灰等三种工业废渣单一或组合使用,作为型煤固硫剂和粘结剂,与粉煤按一定比例混合后加工成四组蜂窝型煤.测定了型煤的抗压力、灰熔点、水分、灰分和挥发分等理化指标,并和仅以粘土作为粘结剂的对照型煤进行了比较,对实验结果进行了分析讨论.研究结果表明,适量添加以上工业废渣作为固硫剂和粘结剂,取代粘土制备固硫型煤,能够满足有关理化指标要求,并且更加有利于保护生态环境.     

Titanium-mediated [2 + 2 + 2] coupling of diynes with homoallylic alcohols

[reaction: see text] In connection with the known diyne-ene [2 + 2 + 2] cycloaddition reactions mediated by titanium aryloxides, the ability of titanium alkoxides to promote coupling of a titanacyclopentadiene with an alkene has been assessed for the isomerization-free preparation of 1,3-cyclohexadienes. The successful cycloaddition by titanium alkoxides is predicated on the use of homoallylic alcohols as the olefin component. With secondary homoallylic alcohols, high 1,3-diastereoselectivity is observed, which lends itself to enantioselective preparation of functionalized 1,3-cyclohexadienes.     

Studies on the cyclization reaction of D-aspartic acid

The cyclization reaction of D-aspartic acid was studied, the carboxyl groups of D-aspartic acid were protected by benzyl alcohol to give compound D-dibenzyl aspartate. Then (4R)-benzyl azetidine-2-one-4-carboxylate and meso-3,6-disubstituted piperazine- 2,5-diones were synthesized via intramolecular cyclization and intermolecular cyclization of D-dibenzyl aspartate, respectively, and their structures were confirmed by 1H NMR and MS. Both cyclization reaction conditions were also investigated in detail.