Partition coefficients of organic molecules in squalane and water/ethanol mixtures by molecular dynamics simulations

Accurate partition coefficient data of migrants between a polymer and a solvent are of paramount importance for estimating the migration of the migrant over time, including the concentration of the migrant at infinite time in the two solvents. In this article it is shown how this partition coefficient can be estimated for both a small hydrophilic and a hydrophobic organic molecules between squalane (used here to mimic low density poly ethylene) and water/ethanol solutes using thermodynamic integration to calculate the free energy of solvation. Molecular dynamics simulations are performed, using the GROMACS software, by slowly decoupling of firstly the electrostatic and then the Lennard-Jones interactions between molecules in the simulation box. These calculations depend very much on the choice of force field. Two force fields have been tested in this work, the TraPPE-UA (united-atom) and the OPLS-AA (all-atom). The computational cheaper TraPPE-UA force field showed to be more accurate over the whole range of systems compared to the OPLS-AA force field. Moreover, some of the calculations were done with five different water models to investigate the influence of the specific water model on the calculations. It was found that the combination of the TraPPE-UA force field and the TIP4p water model gave the best results. Based on the methodology proposed in this article, it is possible to obtain good partition coefficients only knowing the chemical structure of the molecules in the system.     

大型渡槽动力设计方法研究

根据大型渡槽结构的特点,在缺乏适用的抗震分析模型前提下,提出支撑-渡槽-水伪三维流固耦合动力分析方法。模型基于结构动力分析理论和流固耦合分析理论,整体结构分析采用Newmark方法进行动力时程分析,分析中考虑渡槽结构整体受力性能,包括下部支撑结构、地基等多种因素的影响作用;渡槽-水耦合体子结构分析采用任意拉格朗日-欧拉(Arbitrary Lagrangian Eulerian,ALE)有限元方法进行动力分析,考虑渡槽-水的耦合相互作用,模拟渡槽中水体的大幅晃动作用,相应得出渡槽中动力压力值及其分布。以某排架支撑矩形渡槽为例,采用本文提出的伪三维模型进行地震时程分析,计算结果与三维模型计算结果吻合良好。本文提出的伪三维动力分析方法计算效率高,满足渡槽结构抗震设计要求,便于工程应用,是大型渡槽结构动力分析研究和抗震设计的实用静、动力分析方法。     

一维多介质可压缩Euler方程的高精度RKDG有限元方法

采用RKDG有限元目的、Level Set目的和改进的带"Isentropic"修正的Ghost Fluid目的模拟了一维多介质可压缩Euler方程,其中Euler方程、Level Set方程和重新初始化方程都采用了三阶精度的RKDG有限元目的进行离散,并对一维两种介质可压缩流体进行了数值实验,得到了较高分辨率的计算结果.     

Mathematical Analysis of caching policies and cooperation in YouTube-like services

Currently, most video on-demand services offered over the Internet do not exploit the idle resources available from end-users. We discuss the benefits of user-assistance in video on-demand systems, where users are both clients and servers, helping with the task of video distribution. The mathematical machinery for the systematic analysis of video on-demand services is not mature yet. In this paper we develop a deterministic fluid model to determine the expected evolution of user-assisted on-demand video streaming services. We theoretically prove that cooperative systems always outperform non-cooperative solutions. A combinatorial optimization problem is proposed, where the goal is to distribute a set of video items into repositories trying to offer the minimum waiting times to end-users. This combinatorial problem is proved to be in the class of NP-Complete computational problem, and is heuristically solved with a GRASP methodology. Predictions inspired in YouTube scenarios suggest the introduction of cooperation is both robust and extremely attractive from an economical viewpoint as well.     

A feedback fluid queue with two congestion control thresholds

Feedback fluid queues play an important role in modeling congestion control mechanisms for packet networks. In this paper we present and analyze a fluid queue with a feedback-based traffic rate adaptation scheme which uses two thresholds. The higher threshold B ₁ is used to signal the beginning of congestion while the lower threshold B ₂ signals the end of congestion. These two parameters together allow to make the trade-off between maximizing throughput performance and minimizing delay. The difference between the two thresholds helps to control the amount of feedback signals sent to the traffic source. In our model the input source can behave like either of two Markov fluid processes. The first applies as long as the upper threshold B ₁ has not been hit from below. As soon as that happens, the traffic source adapts and switches to the second process, until B ₂ (smaller than B ₁) is hit from above. We analyze the model by setting up the Kolmogorov forward equations, then solving the corresponding balance equations using a spectral expansion, and finally identifying sufficient constraints to solve for the unknowns in the solution. In particular, our analysis yields expressions for the stationary distribution of the buffer occupancy, the buffer delay distribution, and the throughput.     

Mechanical wave momentum from the first principles

Axial momentum carried by waves in a uniform waveguide is considered based on the conservation laws and a kind of the causality principle. Specifically, we examine (without resorting to constitutive data) steady-state waves of an arbitrary shape, periodic waves which speed differs from the speed of its form and binary waves carrying self-equilibrated momentum. The approach allows us to represent momentum as a product of the wave mass and the wave speed. The propagating wave mass, positive or negative, is the excess of that in the wave over its initial value. This general representation is valid for mechanical waves of arbitrary nature and intensity. The finite-amplitude longitudinal and periodic transverse waves are examined in more detail. It is shown in particular, that the transverse excitation of a string or an elastic beam results in the binary wave. The closed-form expressions for the drift in these waves functionally reduce to the Stokes’ drift in surface water waves (a half the latter by the value). Besides, based on the general representation an energy–momentum relation is discussed and the physical meaning of the so-called “wave momentum” is clarified.     

Coupled Navier–Stokes—Molecular dynamics simulations using a multi‐physics flow simulation framework

Simulation of nano‐scale channel flows using a coupled Navier–Stokes/Molecular Dynamics (MD) method is presented. The flow cases serve as examples of the application of a multi‐physics computational framework put forward in this work. The framework employs a set of (partially) overlapping sub‐domains in which different levels of physical modelling are used to describe the flow. This way, numerical simulations based on the Navier–Stokes equations can be extended to flows in which the continuum and/or Newtonian flow assumptions break down in regions of the domain, by locally increasing the level of detail in the model. Then, the use of multiple levels of physical modelling can reduce the overall computational cost for a given level of fidelity. The present work describes the structure of a parallel computational framework for such simulations, including details of a Navier–Stokes/MD coupling, the convergence behaviour of coupled simulations as well as the parallel implementation. For the cases considered here, micro‐scale MD problems are constructed to provide viscous stresses for the Navier–Stokes equations. The first problem is the planar Poiseuille flow, for which the viscous fluxes on each cell face in the finite‐volume discretization are evaluated using MD. The second example deals with fully developed three‐dimensional channel flow, with molecular level modelling of the shear stresses in a group of cells in the domain corners. An important aspect in using shear stresses evaluated with MD in Navier–Stokes simulations is the scatter in the data due to the sampling of a finite ensemble over a limited interval. In the coupled simulations, this prevents the convergence of the system in terms of the reduction of the norm of the residual vector of the finite‐volume discretization of the macro‐domain. Solutions to this problem are discussed in the present work, along with an analysis of the effect of number of realizations and sample duration. The averaging of the apparent viscosity for each cell face, i.e. the ratio of the shear stress predicted from MD and the imposed velocity gradient, over a number of macro‐scale time steps is shown to be a simple but effective method to reach a good level of convergence of the coupled system. Finally, the parallel efficiency of the developed method is demonstrated. Copyright © 2009 John Wiley & Sons, Ltd.     

Full fitting analysis of the relative intermediate form factor measured by neutron spin echo

This paper describes the dynamics of a water-in-oil microemulsion from the dilute to the dense droplet region. Using the relative intermediate form factor method for neutron spin echo data analyses [M. Nagao, H. Seto, Phys. Rev. E 78 (2008) 011507], the shape and structure fluctuations of a droplet microemulsion are successfully decoupled. In the previous paper, we used the first cumulant analysis of the shape fluctuation model, while the full fitting form of the same model is applied in this paper. The final results of the fittings using the first cumulant approximation and the full form of the model are almost identical, and therefore, the validity of the method is strengthened. The estimated bending modulus of the surfactant membrane, κ, is basically the same, within the experimental errors, in the previous and present results. The κ is not affected much by an increase of the droplet concentration. A clear dynamic slowing down of the water droplets is highlighted at the length scale corresponding to the inter-droplet distance from the structure fluctuation analysis.     

Experimental PIV/V3V measurements of vortex-induced fluid–structure interaction in turbulent flow—A new benchmark FSI-PfS-2a

The investigation of the bidirectional coupling between a fluid flow and a structure motion is a growing branch of research in science and industry. Applications of the so-called fluid–structure interactions (FSI) are widespread. To improve coupled numerical FSI simulations, generic experimental benchmark studies of the fluid and the structure are necessary. In this work, the coupling of a vortex-induced periodic deformation of a flexible structure mounted behind a rigid cylinder and a fully turbulent water flow performed at a Reynolds number of Re=30 470 is experimentally investigated with a planar particle image velocimetry (PIV) and a volumetric three-component velocimetry (V3V) system. To determine the structure displacements a multiple-point laser triangulation sensor is used. The three-dimensional fluid velocity results show shedding vortices behind the structure, which reaches the second swiveling mode with a frequency of about 11.2 Hz corresponding to a Strouhal number of St=0.177. Providing phase-averaged flow and structure measurements precise experimental data for coupled computational fluid dynamics (CFD) and computational structure dynamics (CSD) validations are available for this new benchmark case denoted FSI-PfS-2a. The test case possesses four main advantages: (i) the geometry is rather simple; (ii) kinematically, the rotation of the front cylinder is avoided; (iii) the boundary conditions are well defined; (iv) nevertheless, the resulting flow features and structure displacements are challenging from the computational point of view. In addition to the flow field and displacement data a PIV-based force calculation method is used to estimate the lift and drag coefficients of the moving structure.     

Vibrations of a continuous web on elastic supports

We consider an infinite, homogenous linearly elastic beam resting on a system of linearly elastic supports, as an idealized model for a paper web in the middle of a cylinder-based dryer section. We obtain closed-form analytical expressions for the eigenfrequencies and the eigenmodes. The frequencies increase as the support rigidity is increased. Each frequency is bounded from above by the solution with absolutely rigid supports, and from below by the solution in the limit of vanishing support rigidity. Thus in a real system, the natural frequencies will be lower than predicted by commonly used models with rigid supports.