Conformational properties of propargyloxy-calix[4]arene tricarboxamides: NMR and DFT studies on the O-through-the-annulus rotation

The size limit of substituents allowing O-through-the-annulus rotation of substituted calix[4]arenes was further extended to the propargyloxy group in 24-propargyloxy-25,26,27-tris(N,N-dimethylcarbamoylmethoxy)-p-tert-butylcalix[4]arene by demonstrating its free but slow motion affording equilibrium between the partial cone and 1,2-alternate conformers. The effect of solvent and upper rim substituents R¹ on the conformational inversion was investigated by means of ¹H NMR. The rotational isomerisation of the parent (R¹ = H) analogue could not unambiguously be detected. The experimental results were supported by comprehensive density functional theory studies.     

A review of mobility metrics for next generation vehicle mobility models

In the United States, the NATO Reference Mobility Model (NRMM) has been used for evaluating military ground vehicle mobility and the Vehicle Cone Index (VCI) has been selected as a mobility metric. VCI represents the minimum soil strength required for a vehicle to consistently make a specific number of passes, usually one or fifty passes. In the United Kingdom, the Mean Maximum Pressure (MMP) has been adopted as a metric for assessing military vehicle cross-country mobility. MMP is the mean value of the maxima occurring under all the wheel stations of a vehicle. Both VCI and MMP are empirically based. This paper presents a review of the basis upon which VCI and MMP were developed, as well as their applications to evaluating vehicle mobility in practice. With the progress in terramechanics and in modelling and simulation techniques in recent years, there is a growing desire to develop physics-based mobility metrics for next generation vehicle mobility models. Based on the review, criteria for selecting physics-based mobility metrics are proposed. Following these criteria, metrics for characterizing military vehicle traction limits and traversability on a given operating area are recommended.     

一类变号(k,n-k)共轭边值问题正解的存在性

通过构造一个特殊的锥,利用范数形式的锥拉伸锥压缩不动点定理,在允许非线性项变号无下界且没有任何单调性假设的条件下,得出了一类高阶(k,n-k)共轭两点边值问题方程组正解的存在性结论.     

Contingent derivatives and regularization for noncoercive inverse problems

Abstract

We study the inverse problem of parameter identification in noncoercive variational problems that commonly appear in applied models. We examine the differentiability of the set-valued parameter-to-solution map using the first-order and the second-order contingent derivatives. We explore the inverse problem using the output least-squares and the modified output least-squares objectives. By regularizing the noncoercive variational problem, we obtain a single-valued regularized parameter-to-solution map and investigate its smoothness and boundedness. We also consider optimization problems using the output least-squares and the modified output least-squares objectives for the regularized variational problem. We give a complete convergence analysis showing that for the output least-squares and the modified output least-squares, the regularized minimization problems approximate the original optimization problems suitably. We also provide the first-order and the second-order adjoint method for the computation of the first-order and the second-order derivatives of the output least-squares objective. We provide discrete formulas for the gradient and the Hessian calculation and present numerical results.     

The Effect of Some Physical Factors on the II → I Phase Transition of Isotactic Polybutene-1

Abstract

Isotactic polybutene-1 exhibits excellent physical, mechanical and chemical properties dependent on its most important polymorphic crystal forms, called forms I, II and III. The most stable form, form I, is generated via a slow, solid-state transformation of the tetragonal, kinetically favored form II. The slow transformation rate of form II to I, accompanied by sample shrinkage, attains its maximum at ca 25?°C and takes 7–10?days, which is a technical problem for iPB-1 practical applications. We describe here the results reported in the literature by the authors and others of the effect of various physical factors that affect the transformation rate, with the goal of determining means of accelerating it; it is noted explanations of the effects are limited and in many cases, not given.     

Study on properties of flame‐retardant cyanate esters modified with DOPO and triazine compounds

Ternary flame‐retardant modified cyanate ester blends (CEPG and CEPA) are formed by combining triazine compounds (TGIC or TAIC) and 9,10‐dihydro‐9‐oxa‐10‐phosphaphenanthrene‐10‐oxide with cyanate ester resin. The curing behaviors, thermal and mechanical properties, and the flame‐retardant properties are investigated. The results show that the CEPG and CEPA blends result in lower curing temperatures and glass transition temperatures than those of neat CE. Both of CEPG and CEPA blends significantly improve the flame‐retardant properties of CE resins, and UL‐94V‐0 rate is achieved for CEPG‐1.0 and CEPA‐0.5. The dielectric constant and loss of CEPA blends are lower than those of CEPG blend with the same phosphors content, and both of them are lower than those of neat CE. Therefore, the ternary flame‐retardant modified cyanate ester blends provide 2 ways for composites of producing printed circuit board with high flame‐retardant property and low dielectric constant and loss.     

外电场对2-氟-5-溴吡啶分子结构与电子光谱影响的研究

采用密度泛函B3LYP方法，在6-311++g(3df,3pd)基组水平上优化了不同外电场下2-氟-5-溴吡啶分子的基态稳定构型、电偶极矩和分子的总能量，在此基础上利用杂化CIS方法研究了外电场下2-氟-5-溴吡啶分子的前9个激发态的激发能、波长和振子强度受外电场的影响规律。结果表明：5C-9Br和3C-10F间键长受到X轴向外场影响最大，随着外电场的继续增加，可能最先趋于断裂；在外电场F=-0.005a.u.时总能量达到最大，而偶极矩达到最小；LUMO能级受外场影响较大，HOMO能级受外电场影响较小；激发波长、振子强度也受外电场影响，但随电场变化比较复杂。     

Existence of positive solutions to a coupled system of fractional differential equations

We consider the following system of fractional differential equations where is the Riemann‐Liouville fractional derivative of order α,f,g : [0,1] × [0, ∞ ) × [0, ∞ ) → [0, ∞ ). Sufficient conditions are provided for the existence of positive solutions to the considered problem. Copyright © 2014 John Wiley & Sons, Ltd.