晶须及其在高分子材料中的应用

简要介绍了目前高分子材料改性中常用的晶须，如钛酸钾晶须、硼酸铝晶须、氧化锌晶须等，主要对其在橡胶、热塑性弹性体、热塑性树脂以及热固性树脂中的应用作了详尽论述。     

嵌段共聚物在乳液聚合和分散聚合中的应用

综述了嵌段共聚物在乳液聚合和分散聚合中作为稳定剂应用的进展，主要讨论了共聚物化学组成，比例，分子量，浓度以及胶束形成等因素对聚合体系的影响。     

硫代-Iniferters法活性自由基嵌段共聚合

自由基活性聚合近来发展很快,本文在概述了自由基活性聚合及其最新进展的基础上,对硫代－Ｉｎｉｆｅｒｔｅｒｓ法自由基活性聚合的机理,硫代－Ｉｎｉｆｅｒｔｅｒｓ法大分子引发剂的合成以及这些大分子引发剂在嵌段共聚物的制备等方面进行了综述。     

碱金属氯化物-盐酸-水体系25℃溶解度预测

文献中未见MCl-HCl-H₂O(M=Li、Na、K、Rb、Cs)三元体系25℃时在HCl全浓度范围内溶解度预测的报道。本文报道应用Pitzer的离子相互作用模型,系统地对0.1～16.0 mol·kg^-1浓度范围内HCl的活度系数和渗透系数值进行最小二乘法拟合,得到一套优于文献上报道的作用参数。用这一套参数和本文报道中五个三元体系得到的θ_mn和φ_mnx,对溶解度预测获得满意结果。本方法可以推广到其它任何温度时、甚至相关四元和五元体系的溶解度预测,可以减少繁琐的实验测定,并对于利用HCl从盐卤中盐析分离LiCl、RbCl和CsCl的相化学工艺计算具有实际意义。     

几种反应型相容剂及其在聚合物共混改性中的应用

反应型增容已经成为提高聚合物相容的一个重要手段。甲基丙烯酸缩水甘油配(GMA)、马来酸酐(MAH)和丙烯酸(AA)作为主要的接枝单体己得到广泛应用。本文从GMA、MAH和AA官能化聚合物的作用机理，以及他们作为反应型相容剂，通过“原位”反应增容聚合物共混体系，提高聚合物合金的相容性两个方面，介绍了国内外在反应型增容这一领域内所取得的进展。     

耐热性高聚物基自润滑复合材料的研究进展

综述了聚四氟乙烯、聚醚醚酮、聚苯硫醚、聚酰亚胺等几类耐热性高聚物基自润滑复合材料的近期发展概况,并提出了今后研究高聚物基自润滑复合材料值得注意的几个问题。     

Enthalpy increments and thermodynamic functions of rare earth samarium titanates RESmTi<Subscript>2</Subscript>O<Subscript>7</Subscript>(s) (RE = Gd,Dy)

Enthalpy measurements have been taken on GdSmTi₂O₇ and DySmTi₂O₇ by using a high-temperature differential calorimeter at temperature between 800 and 1655 K. Thermodynamic function, such as heat capacity, entropy and Gibbs energy functions of GdSmTi₂O₇ and DySmTi₂O₇, was derived using the data obtained in this study. The results are presented and compared with the data available in the literature. The polynomial expression of enthalpy increments obtained for GdSmTi₂O₇(s) and DySmTi₂O₇(s) in the temperature range 298–1700 K is given as: \(\begin{aligned} H_{\text{T}}^{0} - H_{298}^{0} / {\text{J}}\,{\text{mol}}^{ - 1} & = 252.961\,T \, + 1.596 \times 10^{ - 2} \,T^{2} + 3.705 \times 10^{6} \,T^{ - 1} - 89{,}265\quad ({\text{GdSmTi}}_{2} {\text{O}}_{7} ) \\ H_{\text{T}}^{0} - H_{298}^{0} / {\text{J}}\,{\text{mol}}^{ - 1} & = 256.504\,T \, + 1.576 \times 10^{ - 2} \,T^{2} + 3.531 \times 10^{6} \,T^{ - 1} - 89{,}721\quad \left( {{\text{DySmTi}}_{2} {\text{O}}_{7} } \right). \\ \end{aligned}\)     

塑料再生与利用的新进展

报告了国内外塑料的发展及再生利用新进展,介绍了有关鉴别、分类、再生、改性、油化等处理技术的进展与发展趋势,提出了塑料回收利用是21世纪的一个新资源的概念。     

新型光活性串型液晶共聚物合成与表征

以对苯二甲酰氯,２ ,５ 二［４ （（Ｓ） ２ 甲基丁氧基） 苯甲酰氧基］ 对苯二酚和己二醇为单体,采用溶液共缩聚的方法,合成了一系列新的光活性串型液晶共聚物．共聚物通过ＧＰＣ、ＤＳＣ、ＴＧ、ＷＡＸＤ、偏光显微镜和旋光仪等方法表征．发现所有的共聚物加热至各自的熔点以上都能形成液晶态,在液晶态可以观察到沙地织构或破碎焦锥织构．通过变温Ｘ 射线衍射证明它们为手性近晶Ｃ（Ｓ＊Ｃ） 相．所有共聚物的熔点（ Ｔｍ） 和液晶态清亮点（ Ｔｉ） 随共聚物中己二醇用量的改变呈规律性变化．共聚物有很高的旋光性,在合成反应中旋光性保持．     

Inner product perturbation theory: Energy levels of double‐well potentials for two‐dimensional quantum systems by expanding the potential functions around their minima

Energy eigenvalues of double‐well potentials for two‐dimensional systems are calculated by the approach of expanding the potential functions such as $V(x,y;Z^2 ,\lambda ) = - Z^2 [x^2 + y^2 ] + \lambda [x^4 + 2x^2 y^2 + y^4 ]$ around their minima, using the inner product technique, for various values of perturbation parameters Z₂ and λ. Some of the results calculated by the inner product technique are compared with the results produced by other means.     

升温淋洗分级技术在聚乙烯研究中的应用

升温淋洗分级技术是根据结晶性聚合物的结晶度进行分级和表征的一项分析和制备技术，在聚烯烃非均匀性的表征和窄组成分布样品的制备中有重要应用。本文主要介绍升温淋洗分级原理、热力学模型、装置技术特点、分析方法以及在聚乙烯研究中最新应用进展。     

Blinded predictions of host-guest standard free energies of binding in the SAMPL5 challenge

In the context of the SAMPL5 blinded challenge standard free energies of binding were predicted for a dataset of 22 small guest molecules and three different host molecules octa-acids (OAH and OAMe) and a cucurbituril (CBC). Three sets of predictions were submitted, each based on different variations of classical molecular dynamics alchemical free energy calculation protocols based on the double annihilation method. The first model (model A) yields a free energy of binding based on computed free energy changes in solvated and host-guest complex phases; the second (model B) adds long range dispersion corrections to the previous result; the third (model C) uses an additional standard state correction term to account for the use of distance restraints during the molecular dynamics simulations. Model C performs the best in terms of mean unsigned error for all guests (MUE \(3.2\,<\,3.4\,<\,3.6\,\text{kcal}\,\text{mol}^{-1}\)—95 % confidence interval) for the whole data set and in particular for the octa-acid systems (MUE \(1.7\,<\,1.9\,<\,2.1\,\text{kcal}\,\text{mol}^{-1}\)). The overall correlation with experimental data for all models is encouraging (\(R^2\, 0.65\,<\,0.70<0.75\)). The correlation between experimental and computational free energy of binding ranks as one of the highest with respect to other entries in the challenge. Nonetheless the large MUE for the best performing model highlights systematic errors, and submissions from other groups fared better with respect to this metric.     

Inner product perturbation theory: Energy levels of double‐well potentials for two‐dimensional quantum systems by expanding the potential functions around their minima

Energy eigenvalues of double‐well potentials for two‐dimensional systems are calculated by the approach of expanding the potential functions such as around their minima, using the inner product technique, for various values of perturbation parameters Z₂ and λ. Some of the results calculated by the inner product technique are compared with the results produced by other means. This revised version was published online in July 2006 with corrections to the Cover Date.     

Extraction of some univalent cations into phenyltrifluoromethyl sulfone by using sodium dicarbollylcobaltate in the presence of benzo-18-crown-6

From extraction experiments and γ-activity measurements, the exchange extraction constants corresponding to the general equilibrium M⁺ (aq) + 1·Na⁺ (org) $ \Leftrightarrow $ 1·M⁺ (org) + Na⁺ (aq) taking place in the two-phase water–phenyltrifluoromethyl sulfone (abbrev. FS 13) system (M⁺ = Li⁺, H₃O⁺, NH₄ ⁺, Ag⁺, Tl⁺, K⁺, Rb⁺, Cs⁺; 1 = benzo-18-crown-6; aq = aqueous phase, org = FS 13 phase) were evaluated. Further, the stability constants of the 1·M⁺ complexes in FS 13 saturated with water were calculated; they were found to increase in the series of $ {\text{Cs}}^{ + } \, < \,{\text{Rb}}^{ + } \, < \,{\text{H}}_{ 3} {\text{O}}^{ + } \, < \,{\text{Ag}}^{ + } \, < \,{\text{Li}}^{ + } \, < \,{\text{NH}}_{4}^{ + } \, < \,{\text{K}}^{ + } \, < \,{\text{Tl}}^{ + } $ .     

Maximal resonance of cubic bipartite polyhedral graphs

Let H{\mathcal{H}} be a set of disjoint faces of a cubic bipartite polyhedral graph G. If G has a perfect matching M such that the boundary of each face of H{\mathcal{H}} is an M-alternating cycle (or in other words, G-H{G-\mathcal{H}} has a perfect matching), then H{\mathcal{H}} is called a resonant pattern of G. Furthermore, G is k-resonant if every i (1 \leqslant i \leqslant k){i\,(1\,\leqslant\, i\, \leqslant\, k)} disjoint faces of G form a resonant pattern. In particular, G is called maximally resonant if G is k-resonant for all integers k \geqslant 1{k\,\geqslant\, 1}. In this paper, all the cubic bipartite polyhedral graphs, which are maximally resonant, are characterized. As a corollary, it is shown that if a cubic bipartite polyhedral graph is 3-resonant then it must be maximally resonant. However, 2-resonant ones need not to be maximally resonant.     

Transport Properties of Monatomic Insulating Liquids and Liquid Alkali Metals from a Cage Model

A cage model is used to calculate the shear viscosity m s and the thermal conductivity s for insulating monatomic liquids and for liquid alkali metals. Three empirical laws: (i) $ \eta_s \, \propto \, (1/\sqrt T ) $ for liquid alkalis; (ii) s / m s ～ constant for Rb and Cs respectively; (iii) $ ({\gamma / {\eta _s }})\sim \sqrt {{{k_B T_m } / M}} $ for liquid alkalis at the melting temperature T m , where n is the surface tension and M the ionic mass, are naturally explained.     

Ordering of Cu(II) ions in supported copper-titanium oxide catalysts

Two types of ESR spectrum (A and B) of exchange-coupled Cu²⁺ ions have been found for Cu-Ti-O catalysts at 77 K and 300 K. In associates A and B, the Cu²⁺ ions form a system with orbital ordering. The difference between the spectra is due to the difference between the ground states of adjacent Cu²⁺ ions in the associates: the ground states are $d_{x^2 } $ and $d_{y^2 } $ for A type associates and $d_{x^2 - y^2 } $ and $d_{z^2 - x^2 } $ for B type associates. The copper associates lie on the surface of the TiO₂ (anatase) support microparticles.     

Thermal properties of Na2TeO4(s) and TiTe3O8(s)

Molar heat capacity measurement on Na₂TeO₄(s) and TiTe₃O₈(s) were carried out using differential scanning calorimeter. The molar heat capacity values were least squares analyzed and the dependence of molar heat capacity with temperature for Na₂TeO₄(s) and TiTe₃O₈(s) can be given as, $$ \begin{gathered} {\text{C}}^{\text{o}}_{{{\text{p}},{\text{m}}}} \left\{ {{\text{Na}}_{ 2} {\text{TeO}}_{ 4} \left( {\text{s}} \right)} \right\} \,={159}.17 { } + 1.2\,\times\,10^{-4}T-{55}.34\,\times\,10^{5}/T^{2};\hfill \\ C^{\text{o}}_{{{\text{p}},{\text{m}}}} \left\{ {{\text{TiTe}}_{ 3} {\text{O}}_{ 8} \left( {\text{s}} \right)} \right\}\,=\,{ 275}.22{ }+{4}.0\,\times\, 10^{-5}T-{58}.28\,\times\,10^{5}/T^{2};\hfill \\ \end{gathered} $$ From this data, other thermodynamic functions were evaluated.     

Developing an electro-thermal model to determine heat generation and thermal properties in a lithium-ion battery

Journal of Thermal Analysis and Calorimetry - Lithium-ion batteries should continuously be operated at the optimum temperature range $$\left( {15 \sim 40 \,^\circ C} \right)$$ for the best...     

Synthesis of 7-oxo- and 7-hydroxy- derivatives of stigmasterol

The phytosteroids 3ß-hydroxy-(24S)-stigmast-5, 22E-dien-7-one and (24S)-stigmasta-5, 22E-diene-3\, 7ß-diol have been synthesized from stigmasterol.