Temperature dependence of the properties of ternary systems ethanol + water + an aliphatic alkane (C6-C9)

The measures and calculation of different properties such as refractive index, density, speed of sound, excess molar volume, and isentropic compressibility of the ternary heterogeneous compounds by ethanol + water + (n-hexane, n-heptane, n-octane, n-nonane) have been performed in the range 288.15–323.15 K and atmospheric pressure. Attending to the accurate results of these models, the equation of state enclosing mixing rules is indicated as a simple estimation of the procedures of these properties for this kind of multicomponent systems.     

考虑防御系统延迟使其预测误差最大的突防弹道设计

对中段多脉冲机动突防弹道的设计问题进行了研究。采用的原理与方法有别于成熟的航天器多脉冲变轨,而是基于路径规划的思想对弹道设计问题简化。考虑敌方防御系统延迟,改进多脉冲点火模型,并基于变射面的思想对关机点参数进行了设计及优化。然后,从使敌方预测误差最大的角度提出评价函数,并利用遗传算法进行优化。最后,给出了一种同时满足导弹机动突防与打击精度要求的多脉冲弹道设计方法。从模型的可行性,方法的有效性、灵活性、迭代效率及精度等方面进行了仿真验证分析。在PC机仿真中,20 s内就设计出一条保证打击精度的中段突防弹道。结果表明,建立的模型是可行的,提出的突防弹道设计方法是快速有效的。     

Concurrent combined verification: reducing false positives in automated NMR structure verification through the evaluation of multiple challenge control structures

Automated structure verification using ¹H NMR data or a combination of ¹H and heteronuclear single‐quantum correlation (HSQC) data is gaining more interest as a routine application for qualitative evaluation of large compound libraries produced by synthetic chemistry. The goal of this automated software method is to identify a manageable subset of compounds and data that require human review. In practice, the automated method will flag structure and data combinations that exhibit some inconsistency (i.e. strange chemical shifts, conflicts in multiplicity, or overestimated and underestimated integration values) and validate those that appear consistent. One drawback of this approach is that no automated system can guarantee that all passing structures are indeed correct structures. The major reason for this is that approaches using only ¹H or even ¹H and HSQC spectra often do not provide sufficient information to properly distinguish between similar structures. Therefore, current implementations of automated structure verification systems allow, in principle, false positive results. Presented in this work is a method that greatly reduces the probability of an automated validation system passing incorrect structures (i.e. false positives). This novel method was applied to automatically validate 127 non‐proprietary compounds from several commercial sources. Presented also is the impact of this approach on false positive and false negative results. Copyright © 2012 John Wiley & Sons, Ltd.     

Structure Prediction of Binary Pernitride MN2 Compounds (M=Ca,Sr, Ba,La, and Ti)

Metal‐pernitride compounds belong to a class of chemical systems in which both the complex ions and the non‐bonding electrons may play roles in the formation of their modified crystalline structures. To investigate this issue, the energy landscapes of pernitrides of metals with different maximum valence (M=Ca, Sr, Ba, La, and Ti) were globally explored on the ab initio level at standard and high pressures, thereby yielding possible (meta)stable modifications in these systems together with information on how the landscape changed as function of the valence of the metal cation. For all of the systems in which no compounds had been synthesized so far, we predicted the existence of kinetically stable modifications that should, in principle, be experimentally accessible. In particular, TiN₂ should crystallize in a new structure type, TiN₂‐I.     

Global attractor for the Navier–Stokes equations with the heat convection in a cylindrical pipe

Global existence of regular solutions to the Navier–Stokes equations coupled with the heat convection in a cylindrical pipe has already been shown. In this paper, we prove the existence of the global attractor to the equations and convergence of their solutions to a stationary one. Copyright © 2012 John Wiley & Sons, Ltd.     

The Spin-Coating Process: Analysis of the Free Boundary Value Problem

In this paper, an accurate model of the spin-coating process is presented and investigated from the analytical point of view. More precisely, the spin-coating process is being described as a one-phase free boundary value problem for Newtonian fluids subject to surface tension and rotational effects. It is proved that for T > 0 there exists a unique, strong solution to this problem in (0, T) belonging to a certain regularity class provided the data and the speed of rotation are small enough in suitable norms. The strategy of the proof is based on a transformation of the free boundary value problem to a quasilinear evolution equation on a fixed domain. The keypoint for solving the latter equation is the so-called maximal regularity approach. In order to pursue in this direction one needs to determine the precise regularity classes for the associated inhomogeneous linearized equations. This is being achieved by applying the Newton polygon method to the boundary symbol.     

处理噪声问题的泰勒展开交替最小化算法

为了处理图像、计算机视觉和生物信息等领域中广泛存在的稀疏大噪声和高斯噪声问题,提出了一种利用交替方向最小化思想求解主成分追求松弛模型的泰勒展开交替最小化算法(TEAM).采用推广泰勒展开和收缩算子等技术推导出低秩矩阵和稀疏大噪声矩阵的迭代方向矩阵,加入连续技术提高算法的收敛速率,设计出TEAM算法的求解步骤.实验中,将TEAM算法与该领域的顶级算法作分析对比.结果表明,TEAM算法时间优势明显,误差优势略好.     

A lattice Boltzmann model for diffusion of binary gas mixtures that includes diffusion slip

This paper describes the development of a lattice Boltzmann (LB) model for a binary gas mixture, and applications to channel flow driven by a density gradient with diffusion slip occurring at the wall. LB methods for single component gases typically use a non‐physical equation of state in which the relationship between pressure and density varies according to the scaling used. This is fundamentally unsuitable for extension to multi‐component systems containing gases of differing molecular masses. Substantial variations in the species densities and pressures may exist even at low Mach numbers; hence, the usual linearized equation of state for small fluctuations is unsuitable. Also, existing methods for implementing boundary conditions do not extend easily to novel boundary conditions, such as diffusion slip. The new model developed for multi‐component gases avoids the pitfalls of some other LB models. A single computational grid is shared by all the species, and the diffusivity is independent of the viscosity. The Navier–Stokes equation for the mixture and the Stefan–Maxwell diffusion equation are both recovered by the model. Diffusion slip, the non‐zero velocity of a gas mixture at a wall parallel to a concentration gradient, is successfully modelled and validated against a simple one‐dimensional model for channel flow. To increase the accuracy of the scheme, a second‐order numerical implementation is needed. This may be achieved using a variable transformation method that does not increase the computational time. Simulations were carried out on hydrogen and water diffusion through a narrow channel for varying total pressure and concentration gradients. Copyright © 2011 John Wiley & Sons, Ltd.     

基于RBM的神经网络时间序列预测

为了克服神经网络依赖初始化结果,泛化能力不强的缺点,提出一种基于受限玻尔兹曼机(RBM)的神经网络模型.利用无监督学习方法优化神经网络的初始权值和阈值,将RBM与神经网络融合起来,模型与时间序列神经网络做实验对比,结果表明,基于受限的玻尔兹曼机的神经网络模型优于神经网络预测模型,模型可以提高预测的精准度,具有一定的应用意义.