A total X-ray scattering study of MnFe2O4 nanoparticles dispersed in a silica aerogel matrix

Structural information on a MnFe₂O₄-SiO₂ nanocomposite aerogel and on the pure silica aerogel matrix were obtained by total X-ray scattering experiments. The total pair distribution function of the silica aerogel is in agreement with literature data on melt-quenched silica. The total pair distribution function of the nanocomposite contains the contribution of all the pair correlations of the atomic species making the interpretation more difficult. The difference curve obtained by subtracting the total pair distribution function of the matrix from that of the nanocomposite, allows to selectively study the structural environment of the nanoparticles.     

Isotopic effect in the solid–liquid phase diagram of quantum clusters

Applying the Fourier path integral formalism to the isothermal-isobaric ensemble, the solid–liquid transition for 13-atom pure Lennard–Jones clusters was characterized. The masses of the clusters were taken as the masses of hydrogen, deuterium and tritium, hence isotopic effects of quantum clusters were considered. The parallel tempering Monte Carlo algorithm was used to solve all multidimensional integral in the FPI method. The volume of the system was defined with respect to the centroids of the quantum particles and a variable constraining potential was used to restrict undesirable thermodynamic events. The maximum value of the constant pressure heat capacity at a given temperature was used to identify the melting temperature. Pressure versus temperature phase diagrams were constructed for these systems with and without the inclusion of quantum effects. A significant difference in the melting temperature was encountered for the different isotopes due to quantum contribution.     

Special Pair of Dual Parametric Nonlinear Optimization Problems with Common Set of Optimal Points

On the base of a given strictly convex function defined on the Euclidean space E n ( n S 2) we can-without the assumption that it is differentiable - introduce some manifolds in topologic sense. Such manifolds are sets of all optimal points of a certain parametric non-linear optimization problem. This paper presents above all certain generalization of some results of [F. No ? i ) ka and L. Grygarová (1991). Some topological questions connected with strictly convex functions. Optimization , 22 , 177-191. Akademie Verlag, Berlin] and [L. Grygarová (1988). Über Lösungsmengen spezieller konvexer parametrischer Optimierungsaufgaben . Optimization 19 , 215-228. Akademie Verlag Berlin], under less strict assumptions. The main results are presented in Sections 3 and 4, in Section 3 the geometrical characterization of the set of optimal points of a certain parametric minimization problem is presented; in Section 4 we study a maximization non-linear parametric problem assigned to it. It seems that it is a certain pair of parametric optimization problems with the same set of their optimal points, so that this pair of problems can be denoted as a pair of dual parametric non-linear optimization problems. This paper presents, most of all in Section 2, a number of interesting geometric facts about strictly convex functions. From the point of view of non-smooth analysis the present article is a certain complement to Chapter 4.3 of the book [B. Bank, J. Guddat, D. Klatte, B. Kummer and K. Tammer (1982). Nonlinear Parametric Optimization . Akademie Verlag, Berlin] where a convex parametric minimization problem is considered under more general and stronger conditions (but without any assumptions concerning strict convexity and without geometrical aspects).     

端羟基聚丁二烯/增塑剂共混物相容性的分子动力学模拟

固体推进剂和炸药的力学性能在很大程度上依赖于配方中高分子粘结剂与增塑剂的相容性. 本文对相容和非相容两种体系进行了分子动力学(MD)模拟, 以考察分子模拟方法的实用性. 为预测固体推进剂中端羟基聚丁二烯(HTPB)与增塑剂癸二酸二辛酯(DOS)、硝化甘油(NG)的相容性, 采用MD模拟方法在COMPASS力场下, 对HTPB、DOS、NG和共混物HTPB/DOS、HTPB/NG的密度、内聚能密度及溶度参数等进行了模拟计算. 通过比较溶度参数差值(△δ)的大小、分子间径向分布函数和模拟前后体系密度变化情况均可以预测HTPB/DOS属于相容体系,而HTPB/NG属于不相容体系, 与实验结果一致. 径向分布函数分析同时揭示了HTPB/增塑剂组分之间的相互作用及本质. 本文的模拟方法可以作为预测聚合物与增塑剂相容性的有利工具, 也可以为固体推进剂和炸药的配方设计提供理论指导.     

The Mixed Kuper-Camassa-Holm-Hunter-Saxton Equations

In this paper, a mixed Kuper-CH-HS equation by a Kupershmidt deformation is introduced and its integrable properties are studied. Moreover, that the equation can be viewed as a constraint Hamiltonian flow on the coadjoint orbit of Neveu-Schwarz superalgebra is shown.     

Die Oxoantimonate(III) Rb2Sb8O13 und Cs8Sb22O37: Neue Schicht‐ und Gerüststrukturen mit ‘Lone‐Pair’ ‐Kationen

The Oxoantimonates(III) Rb₂Sb₈O₁₃ and Cs₈Sb₂₂O₃₇: New Framework and Layer Structures with ‘Lone‐Pair’ Cations The oxoantimonates(III) Rb₂Sb₈O₁₃ and Cs₈Sb₂₂O₃₇ were synthezised from Sb₂O₃, the elemental alkali metals (A) and the hyperoxides (AO₂) at 500 °C. The crystal structures of Rb₂Sb₈O₁₃ (monoclinic, P2₁/m, a=743.7(12)pm, b=1724(3)pm, c=1380(2)pm, β=90.44(4) °, Z=4) and Cs₈Sb₂₂O₃₇ (monoclinic, Cc, a=1299.93(11)pm, b=719.87(6)pm, c=3089.9(3)pm, β=96.00(2) °, Z=2) exhibit complex layer (Rb) and framework oxoantimonate ions (Cs), with the Sb^III cation, due to its stereochemically active ‘lone‐pair’, in ψ‐tetrahedral (CN=3) to ψ‐trigonal‐bipyramidal (CN=4) coordination by O.     

克喘素离子选择电极的研制和应用

克喘素(Clenbuteroli)化学名盐酸双氯醇胺,是一种治疗支气管哮喘等病症的新药。程大敦等曾用萃取紫外分光光度法测定它的含量。本文研制了四苯硼-克喘素和二苦胺-克喘素离子选择电极,两种电极对克喘素均有良好的响应特性,可用于克喘素原药及其片剂含量的快速分析。     

贵金属Au的液态结构分子动力学模拟

用分子动力学模拟方法在1573－200K的温度范围内对液态Au的微正则系综进行了模拟研究。模拟采用或嵌原子相互作用势对时间和空间的平均，得到了不同温度下Au的润分布函数及原子组态变化的重要信息，并利用键对分析技术对模拟结果作了深入讨论．     

Orbital-invariant formulation and second-order gradient evaluation in Møller-Plesset perturbation theory

Based on the Hylleraas functional form, the second and third orders of Møller-Plesset perturbation theory are reformulated in terms of arbitrary (e.g., localized) internal orbitals, and atomic orbitals in the virtual space. The results are strictly equivalent to the canonical formulation if no further approximations are introduced. The new formalism permits the extension of the local correlation method to Møller-Plesset theory. It also facilitates the treatment of weak pairs at a lower (e.g., second order) level of theory in CI and coupled cluster methods. Based on our formalism, an MP2 gradient algorithm is outlined which does not require the storage of derivative integrals, integrals with three external MO indices, and, using the method of Handy and Schaefer, the repeated solution of the coupled-perturbed SCF equations.     

Mechanisms behind concentration profiles illustrated by charge and concentration distributions around ions in double layers

The mechanisms behind the behaviour of concentration and charge density profiles in diffuse electric double layers are investigated quantitatively for 1:1 and 2:2 electrolytes. This is done by analysing various contributions to the mean force that acts on each ion. The forces are obtained from the calculated ionic charge and concentration distributions around individual ions at various positions in the double layer. These distributions are presented graphically which allows an immediate visual illustration of the mechanisms in action. Some features studied are charge inversion in double layers for divalent aqueous electrolytes, overcompensation of surface charge due to large amounts of physisorbed counterions, ion size effects in the double layer structure and various mechanisms that cause deviations from the predictions of the Poisson–Boltzmann approximation. A major objective of the paper is to present the results in a visual form and explain aspects of modern double layer theory in a simple manner.