PBT／PC共混体系流变性能与形态结构研究

采用毛细管流交仪测定了ＰＢＴ／ＰＣ共混物的表观粘度、剪切应力，观察了不同共混物组成和不同温度下共混物的流变行为，并借助扫描电镜对共混物和微观形态结构进行分析。结果表明：ＰＢＴ／ＰＣ熔体共混物的流变行为接近假塑性流体．温度对共混物的流变行为影响很大，共混物的熔体粘度在ＰＢＴ／ＰＣ为９０／１０和６０／４０时呈双极值．共混物为两相结构，ＰＣ含量为４－５０％时呈两互锁结构。     

Correlated intermolecular interaction components from asymptotically corrected Kohn-Sham orbitals

In these years there was considerable interest inunderstanding of intermolecular forces in energetic(explosive) systems[1—3]. The supermolecular approach(SM) is widely adopted for calculating ab initio in-termolecular interactions. Nevertheless, it is unable toprovide physically meaningful interaction contribu-tions such as electrostatic, induction, repulsion anddispersion energies. In contrast, the symmetry-adaptedperturbation theory (SAPT)[4—8] has the ability to de-rive these correlated…     

Temperature dependence of the distribution of the first passage time: results from discontinuous molecular dynamics simulations of an all-atom model of the second beta-hairpin fragment of protein G

More than 22 000 folding kinetic simulations were performed to study the temperature dependence of the distribution of first passage time (FPT) for the folding of an all-atom Gō-like model of the second beta-hairpin fragment of protein G. We find that the mean FPT (MFPT) for folding has a U (or V)-shaped dependence on the temperature with a minimum at a characteristic optimal folding temperature T(opt). The optimal folding temperature T(opt) is located between the thermodynamic folding transition temperature and the solidification temperature based on the Lindemann criterion for the solid. Both the T(opt) and the MFPT decrease when the energy bias gap against nonnative contacts increases. The high-order moments are nearly constant when the temperature is higher than T(opt) and start to diverge when the temperature is lower than T(opt). The distribution of FPT is close to a log-normal-like distribution at T > or = T(opt). At even lower temperatures, the distribution starts to develop long power-law-like tails, indicating the non-self-averaging intermittent behavior of the folding dynamics. It is demonstrated that the distribution of FPT can also be calculated reliably from the derivative of the fraction not folded (or fraction folded), a measurable quantity by routine ensemble-averaged experimental techniques at dilute protein concentrations.     

Separation of ephedrine stereoisomers by molecularly imprinted polymers--influence of synthetic conditions and mobile phase compositions on the chromatographic performance

Separation of ephedrine stereoisomers by molecularly imprinted polymers was performed to study the factors that affect the selectivity and column efficiency. The polymer synthesized with pentaerythritol triacrylate as the cross-linker and chloroform as the porogen was found to have the best overall separation performance. Investigation of the recognition mechanism by NMR and chromatographic analysis revealed that the major binding forces between the polymer stationary phase and ephedrine are the ionic and hydrogen bonding interactions. Studies of the influence of mobile phase compositions on the HPLC analysis have shown that a methanol-aqueous buffer was the suitable mobile phase for the separation in which pH, ionic strength and water content can be adjusted to optimize the chromatographic analysis.     

γ-氨丙基硅氧烷与八甲基环四硅氧烷乳液共聚合的研究

合成了γ-氨丙基七甲基环四硅型氧烷和γ-氨丙基甲基二乙氧基硅烷。研究了它们与八甲基环四硅氧烷在阳离子乳化剂及阴离子型乳化剂存在下的乳液共聚合反应。探讨了催化剂量、单体浓度、氨丙基含量及温度等对聚合的影响。     

Molecular basis for antifreeze activity difference of two insect antifreeze protein isoforms

The insect spruce budworm(Choristoneura fumiferana) produces antifreeze protein(AFP) to assist in the protection of the over-wintering larval stage and contains multiple isoforms. Structures for two isoforms,known as CfAFP-501 and CfAFP-337,show that both possess similar left-handed β-helical structure,although thermal hysteresis activity of the longer isoform CfAFP-501 is three times that of CfAFP-337. The markedly enhanced activity of CfAFP-501 is not proportional to,and cannot be simply accounted for,by the increased ice-binding site resulting from the two extra coils in CfAFP-501. In or-der to investigate the molecular basis for the activity difference and gain better understanding of AFPs in general,we have employed several different computational methods to systematically study the structural properties and ice interactions of the AFPs and their deletion models. In the context of intact AFPs,a majority of the coils in CfAFP-501 has better ice interaction and causes stronger ice lattice disruption than CfAFP-337,strongly suggesting a cooperative or synergistic effect among β-helical coils. The synergistic effect would play a critical role and make significant contributions to the anti-freeze activity β-helical antifreeze proteins. This is the first time that synergistic effect and its implica-tion for antifreeze activity are reported for β-helical antifreeze proteins.     

噻吩及衍生物的微波反应机理研究

应用量子化学理论，初步探讨了苯－噻吩协同分离的可能性，利用微波诱导反应提高了选择性，介绍了在复合催化作用下，对Ｄｉｅｌｓ－Ａｌｄｅｒ，ａｃｙｌａｃｙｌａｔｉｏｎ，ＨｙｄｒｏｇｅｎＥｘｃｈａｎｇｅ几个基元反应的机理。     

改性环糊精气相色谱手性固定相拆分对映体的选择性及拆分机理的讨论

改性环糊精气相色谱手性固定相拆分对映体的选择性及拆分机理的讨论周昕，万宏，欧庆瑜（中国科学院兰州化学物理研究所兰州７３００００）１前言自１９８８年Ｋｏｎｉｇ￣［１］等人成功地将改性环糊精用于毛细管气相色谱固定相拆分对映体以来，环糊精衍生物以其高选择性...     

Synthesis and structure of the metallic K6Tl17: a layered tetrahedral star structure related to that of Cr3Si

The title compound, the Tl-richest in the K-Tl system, has been synthesized in Ta containers via direct reaction of the elements at 400 degrees C followed by quenching to room temperature and subsequent annealing at 150 degrees C for 4 weeks. It crystallizes in the orthorhombic space group Cccm (No. 66) with a = 16.625(1) A, b = 23.594(2) A, c = 15.369(2) A (22 degrees C), and Z = 8. Two different Tl(12) units consisting of augmented tetrahedral stars are condensed into layers of such tetrahedra, and further Tl(2) dumbbells and the potassium cations also interconnect the stars and layers into a three-dimensional network. The former anionic Tl(8) subunits clearly resemble those in the heteroatomic 3-D structure of cubic Cr(3)Si before their augmentation with bridging atoms. The compound is metallic (rho(270) = 22.6 micro omega x cm, alpha = 0.0023 K(-)(1)) and shows Pauli-like paramagnetic susceptibility (chi(296) = 1.1 x 10(-4) emu/mol). EHTB calculations illustrate the importance of Tl p-orbital bonding, the positive Tl-Tl overlap populations up to E(F), and greater strengths of the Tl-Tl bonding between and about the surface of the augmented Tl(12) units. Cations between the thallium layers play specific and important roles in the structure.     

RNA Methylation m6A: A New Code and Drug Target?

The m⁶A‐RNA modification is a dynamic and reversible process, which has emerged as a new RNA code for the regulation of gene expression. The functional network of methyltransferases (writers), demethylases (erasers), and binding proteins (readers) modulate the level of m⁶A modification. Dysfunction of RNA methylation has been associated with various fundamental biological processes and human diseases. Herein, we briefly introduce an understanding‐enabled manipulation on m⁶A‐RNA modification with an emphasis on the use of small‐molecule intervention.