Diffuse interface model of surfactant adsorption onto flat and droplet interfaces

For applications where droplet breakup and surfactant adsorption are strongly coupled, a diffuse interface model is developed. The model is based on a free energy functional, partly adapted from the sharp interface model of [Diamant and Andelman 34(8):575–580, (1996)]. The model is implemented as a 2D Lattice Boltzmann scheme, similar to existing microemulsion models, which are coupled to hydrodynamics. Contrary to these microemulsion models, we can describe realistic adsorption isotherms, such as the Langmuir isotherm. From the free energy, functional analytical expressions of equilibrium properties are derived, which compare reasonably with numerical results. Interfacial tension lowering scales with the logarithm of the area fraction of the interface unloaded with a surfactant: . Furthermore, we show that adsorption kinetics are close to the classical relations of Ward and Tordai. Prelimary simulations of droplets in shear flow show promising results, with surfactants migrating to interfacial regions with highest curvature. We conclude that our diffuse interface model is very promising for apprehending the above-mentioned applications as membrane emulsification. Paper presented at the Annual European Rheology Conference (AERC) 2005, April 21–23, Grenoble, France.     

SU(d)-Biinvariant Random Walks on SL\,{\left( {d,\,\mathbb{C}} \right)} and their Euclidean Counterparts

We establish a deformation isomorphism between the algebras of -biinvariant compactly supported measures on and -conjugation invariant measures on the Euclidean space of all Hermitian -matrices with trace . This isomorphism concisely explains a close connection between the spectral problem for sums of Hermititan matrices on one hand and the singular spectral problem for products of matrices from on the other, which has recently been observed by Klyachko [13]. From this deformation we further obtain an explicit, probability preserving and isometric isomorphism between the Banach algebra of bounded -biinvariant measures on and a certain (non-invariant) subalgebra of the bounded signed measures on . We demonstrate how this probability preserving isomorphism leads to limit theorems for the singular spectrum of -biinvariant random walks on in a simple way. Our construction relies on deformations of hypergroup convolutions and will be carried out in the general setting of complex semisimple Lie groups.Margit Rösler was partially supported by the Netherlands Organisation for Scientific Research (NWO), project nr. B 61-544.     

A sequential injection electronic tongue employing the transient response from potentiometric sensors for anion multidetermination

Intelligent and automatic systems based on arrays of non-specific-response chemical sensors were recently developed in our laboratory. For multidetermination applications, the normal choice is an array of potentiometric sensors to generate the signal, and an artificial neural network (ANN) correctly trained to obtain the calibration model. As a great amount of information is required for the proper modelling, we proposed its automated generation by using the sequential injection analysis (SIA) technique. First signals used were steady-state: the equilibrium signal after a step-change in concentration. We have now adapted our procedures to record the transient response corresponding to a sample step. The novelty in this approach is therefore the use of the dynamic components of the signal in order to better discriminate or differentiate a sample. In the developed electronic tongue systems, detection is carried out by using a sensor array formed by five potentiometric sensors based on PVC membranes. For the developed application we employed two different chloride-selective sensors, two nitrate-selective sensors and one generic response sensor. As the amount of raw data (fivefold recordings corresponding to the five sensors) is excessive for an ANN, some feature extraction step prior to the modelling was needed. In order to attain substantial data reduction and noise filtering, the data obtained were fitted with orthonormal Legendre polynomials. In this case, a third-degree Legendre polynomial was shown to be sufficient to fit the data. The coefficients of these polynomials were the input information fed into the ANN used to model the concentrations of the determined species (Cl⁻, and ). Best results were obtained by using a backpropagation neural network trained with the Bayesian regularisation algorithm; the net had a single hidden layer containing three neurons with the tansig transfer function. The results obtained from the time-dependent response were compared with those obtained from steady-state conditions, showing the former superior performance. Finally, the method was applied for determining anions in synthetic samples and real water samples, where a satisfactory comparison was also achieved.      

Observation of the state of CH2 by optical–optical double resonance

We report the observation of levels in the state of CH₂ via optical–optical double resonance spectroscopy. Direct transitions between the lowest singlet state and the state are allowed by symmetry, but weak because they correspond to a two electron excitation in the single configuration approximation to the electronic wavefunction. The observed transitions involve sequential single photon absorptions at visible and near infrared wavelengths using state intermediate levels. Recent ab initio results (S.N. Yurchenko et al., J. Mol. Spectrosc. 208 (2001), 136) predicted the positions of some of the levels which are confirmed by the present results. The new spectra provide accurate energies for rotational levels in the , l = 0 level of the state.     

Good reductions of Shimura varieties of Hodge type in arbitrary unramified mixed characteristic. Part I

We prove the existence of good smooth integral models of Shimura varieties of Hodge type in arbitrary unramified mixed characteristic (0, p). As a first application we provide a smooth solution (answer) to a conjecture (question) of Langlands for Shimura varieties of Hodge type. As a second application we prove the existence in arbitrary unramified mixed characteristic (0, p) of integral canonical models of projective Shimura varieties of Hodge type with respect to h-hyperspecial subgroups as pro-étale covers of Néron models; this forms progress towards the proof of conjectures of Milne and Reimann. Though the second application was known before in some cases, its proof is new and more of a principle.     

基于分子动力学模拟的金属构件的弹-塑性分解方法

针对金属多晶材料构件的分子动力学（MD）模拟,本文提出了一种新的弹-塑性分解方法.文章将MD运动轨迹分解为结构变形和热振动,给出了计算结构变形的方法和近似公式;针对金属多晶材料构件的当前构型,给出了基于FCC|BCC晶胞和四原子占位的四面体单元相组合的连续变形函数及计算变形梯度的算法;利用原子-连续关联模型,发展了计算当前构型应力场和弹性张量的算法.分析了当构件承受过大载荷后在材料内部所产生的微观缺陷,并将其分类标定为位错、层错、挛晶界、晶界和空位等;对于层错和挛晶界讨论了在弹性卸载过程中应满足的刚体运动约束方程;利用极小势能原理构造了基于当前构型的弹性卸载算法,进而给出了完整的基于MD模拟的计算弹-塑性应变的算法.最后,针对单晶铜纳米线拉伸的MD模拟,计算了弹-塑性应变场,验证了本文方法的合理性.
本文提出的基于MD模拟的弹-塑性分解方法,为从微观到宏观的多尺度和多模型耦合计算提供了算法支撑.     

构造上正交各向异性半球形凸起凹凸板等效刚度研究

根据半球形凹凸板周期性将其划分得到代表性体元结构.首先研究代表性体元的刚度特性,利用变形等效原理、均质化和刚度组合法得到半球形凹凸板的等效刚度.然后将得到的三个主向刚度代入四边简支板Navier解中求解板中心挠度.通过有限元数值模拟解和Navier解进行对比分析,从而验证该文得到的主向刚度的准确性.然后讨论了代表性体元的材料尺寸对所得等效刚度的影响.随着代表性体元边长与凸起半径的比值逐渐增大,所得结果精度越来越高,且等效刚度公式适用于不同厚度的半球形凹凸板.最后给出了较为简洁的工程应用公式,并给出了凸起半径的近似取值范围和工程应用算例.     

基于曲梁弹性理论的弯曲覆岩变形及应力分析

引入适用于极坐标下曲梁的位移函数,通过理论分析得出用位移函数表示的曲梁控制方程和位移分量、应力分量.在此基础上,采用差分原理给出曲梁控制方程、位移分量和应力分量的差分代数方程.最后,采用数值计算方法,分析了煤层开采后弯曲覆岩的位移和应力分布特征,结果表明:1)煤层开采后弯曲覆岩产生下沉变形;弯曲岩层环向位移既有拉伸也有压缩.2)离开切眼不远处径向应力将达到峰值,径向应力由内边界向外逐渐增大;工作面后方不远处环向应力将达到峰值,环向应力较容易引起压缩破断;离开切眼不远处剪应力将达到峰值,对于小角度截面上的剪应力由内边界向外逐渐增大.研究结果为煤矿工程提供了科学依据与参考.     

A free boundary tumor model with time dependent nutritional supply

A non-autonomous free boundary model for tumor growth is studied. The model consists of a nonlinear reaction diffusion equation describing the distribution of vital nutrients in the tumor and a nonlinear integro-differential equation describing the evolution of the tumor size. First the global existence and uniqueness of a transient solution is established under some general conditions. Then with additional regularity assumptions on the consumption and proliferation rates, the existence and uniqueness of steady-state solutions is obtained. Furthermore the convergence of the transient solutions toward the steady-state solution is verified. Finally the long time behavior of the solutions is investigated by transforming the time-dependent domain to a fixed domain.     

Stress regularity in quasi-static perfect plasticity with a pressure dependent yield criterion

This work is devoted to establishing a regularity result for the stress tensor in quasi-static planar isotropic linearly elastic – perfectly plastic materials obeying a Drucker–Prager or Mohr–Coulomb yield criterion. Under suitable assumptions on the data, it is proved that the stress tensor has a spatial gradient that is locally squared integrable. As a corollary, the usual measure theoretical flow rule is expressed in a strong form using the quasi-continuous representative of the stress.