An Atomistic-Continuum Hybrid Simulation Of Fluid Flows Over Superhydrophobic Surfaces

Recent experiments have found that slip length could be as large as on the order of 1 mu m for fluid flows over superhydrophobic surfaces. Superhydrophobic surfaces can be achieved by patterning roughness on hydrophobic surfaces. In the present paper, an atomistic-continuum hybrid approach is developed to simulate the Couette flows over superhydrophobic surfaces, in which a molecular dynamics simulation is used in a small region near the superhydrophobic surface where the continuum assumption is not valid and the Navier-Stokes equations are used in a large region for bulk flows where the continuum assumption does hold. These two descriptions are coupled using the dynamic coupling model in the overlap region to ensure momentum continuity. The hybrid simulation predicts a superhydrophobic state with large slip lengths, which cannot be obtained by molecular dynamics simulation alone.

An atomistic-continuum hybrid simulation of fluid flows over superhydrophobic surfaces

Recent experiments have found that slip length could be as large as on the order of 1 mu m for fluid flows over superhydrophobic surfaces. Superhydrophobic surfaces can be achieved by patterning roughness on hydrophobic surfaces. In the present paper an atomistic-continuum hybrid approach is developed to simulate the Couette flows over superhydrophobic surfaces in which a molecular dynamics simulation is used in a small region near the superhydrophobic surface where the continuum assumption is not valid and the Navier-Stokes equations are used in a large region for bulk flows where the continuum assumption does hold. These two descriptions are coupled using the dynamic coupling model in the overlap region to ensure momentum continuity. The hybrid simulation predicts a superhydrophobic state with large slip lengths which cannot be obtained by molecular dynamics simulation alone.

A dynamic coupling model for hybrid atomistic-continuum computations

A dynamic coupling model is developed for a hybrid atomistic-continuum computation in micro- and nano-fluidics. In the hybrid atomistic-continuum computation, a molecular dynamics (MD) simulation is utilized in one region where the continuum assumption breaks down and the Navier-Stokes (NS) equations are used in another region where the continuum assumption holds. In the overlapping part of these two regions, a constrained particle dynamics is needed to couple the MD simulation and the NS equations. The currently existing coupling models for the constrained particle dynamics have a coupling parameter, which has to be empirically determined. In the present work, a novel dynamic coupling model is introduced where the coupling parameter can be calculated as the computation progresses rather than inputing a priori. The dynamic coupling model is based on the momentum constraint and exhibits a correct relaxation rate. The results from the hybrid simulation on the Couette flow and the Stokes flow are in good agreement with the data from the full MD simulation and the solutions of the NS equations, respectively. (c) 2007 Elsevier Ltd. All rights reserved.

平面自由运动半物理仿真系统的初始条件实现

提出了一种平面自由运动半物理仿真系统的设计,对系统仿真试验的初始条件形成过程进行了具体阐述。系统中应用了一种平面两自由度直角坐标运动装置,用于完成系统驱动及速度和位置控制,同时这种运动装置能够进行直角坐标跟随运动,并与其末端测量机构共同实现对平面自由运动物体的高精度大范围位姿测量。建立了系统的运动学模型,并设计相应的控制算法实现试验所需的运动过程,采用半闭环和闭环相结合的方法有效控制系统的末端累积误差;针对提出的复合测量方法,建立了测量原理的数学模型,并进行了精度分析和仿真计算。实验证明这种设计和相应的控制测量方法合理可行。

基于智能优化算法的设备布局设计

制造系统的设备布局与生产率和生产成本密切相关 ,布局设计是制造系统设计者面临的关键问题之一。文章针对布局问题的平方分派模型 ,构建了一种布局设计的混合智能优化算法———遗传退火算法 ,并分析了算法实现的方法。实例表明遗传退火算法的高效性。

Hybrid Qm/Mm Simulation Of The Hydration Phenomena Of Dipalmitoylphosphatidylcholine Headgroup

The polar headgroup of dipalmitoylphosphatidylcholine (DPPC) molecule both in gas phase and aqueous Solution is investigated by the hybrid quantum mechanical/molecular mechanical (QM/MM) method, in which the polar head of DPPC molecule and the bound water molecules are treated with density functional theory (DFT), while the apolar hydrocarbon chain of DPPC molecule is treated with MM method. It is demonstrated that the hybrid QM/MM method is both accurate and efficient to describe the conformations of DPPC headgroup. Folded structures of headgroup are found in gas phase calculations. In this work, both monohydration and polyhydration phenomena are investigated. In monohydration, different water association sites are studied. Both the hydration energy and the quantum properties of DPPC and water molecules are calculated at the DFT level of theory after geometry optimization. The binding force of monohydration is estimated by using the scan method. In polyhydration, more extended conformations are found and hydration energies in different polyhydration styles are estimated. (C) 2008 Elsevier Inc. All rights reserved.

Domain decomposition hybrid method for numerical simulation of bluff body flows:theoretical model and application

The discrete vortex method is not capable of precisely predicting the bluff body flow separation and the fine structure of flow field in the vicinity of the body surface. In order to make a theoretical improvement over the method and to reduce the difficulty in finite-difference solution of N-S equations at high Reynolds number, in the present paper, we suggest a new numerical simulation model and a theoretical method for domain decomposition hybrid combination of finite-difference method and vortex method. Specifically, the full flow. field is decomposed into two domains. In the region of O(R) near the body surface (R is the characteristic dimension of body), we use the finite-difference method to solve the N-S equations and in the exterior domain, we take the Lagrange-Euler vortex method. The connection and coupling conditions for flow in the two domains are established. The specific numerical scheme of this theoretical model is given. As a preliminary application, some numerical simulations for flows at Re=100 and Re-1000 about a circular cylinder are made, and compared with the finite-difference solution of N-S equations for full flow field and experimental results, and the stability of the solution against the change of the interface between the two domains is examined. The results show that the method of the present paper has the advantage of finite-difference solution for N-S equations in precisely predicting the fine structure of flow field, as well as the advantage of vortex method in efficiently computing the global characteristics of the separated flow. It saves computer time and reduces the amount of computation, as compared with pure N-S equation solution. The present method can be used for numerical simulation of bluff body flow at high Reynolds number and would exhibit even greater merit in that case.

Triangle Evolution-A Hybrid Heuristic for Global Optimization

Abstract This paper presents a hybrid heuristic{triangle evolution (TE) for global optimization. It is a real coded evolutionary algorithm. As in di®erential evolution (DE), TE targets each individual in current population and attempts to replace it by a new better individual. However, the way of generating new individuals is di®erent. TE generates new individuals in a Nelder- Mead way, while the simplices used in TE is 1 or 2 dimensional. The proposed algorithm is very easy to use and e±cient for global optimization problems with continuous variables. Moreover, it requires only one (explicit) control parameter. Numerical results show that the new algorithm is comparable with DE for low dimensional problems but it outperforms DE for high dimensional problems.

Operational Optimization of GaN Thin Film Growth Employing Numerical Simulation in a Showerhead MOCVD Reactor

A detailed reaction-tran sport model was studied in a showerhead reactor for metal organic chemical vapor deposition of GaN film by using computational fluid dynamics simulation. It was found that flat flow lines without swirl are crucial to improve the uniformity of the film growth, and thin temperature gradient above the suscptor can increase the film deposition rate. By above-mentioned research, we can employ higher h (the distance from the susceptor to the inlet), P (operational pressure) and the rate of susceptor rotation to improve the film growth.

Two-dimensional simulation of an electron cyclotron resonance plasma source with self-consistent power deposition

Using a refined two-dimensional hybrid-model with self-consistent microwave absorption, we have investigated the change of plasma parameters such as plasma density and ionization rate with the operating conditions. The dependence of the ion current density and ion energy and angle distribution function at the substrate surface vs. the radial position, pressure and microwave power were discussed. Results of our simulation can be compared qualitatively with many experimental measurements.

QM/MM and Classical Molecular Dynamics Simulation of Histidine-Tagged Peptide Immobilization on Nickel Surface

The hybrid quantum mechanics (QM) and molecular mechanics (MM) method is employed to simulate the His-tagged peptide adsorption to ionized region of nickel surface. Based on the previous experiments, the peptide interaction with one Ni ion is considered. In the QM/MM calculation, the imidazoles on the side chain of the peptide and the metal ion with several neighboring water molecules are treated as QM part calculated by “GAMESS”, and the rest atoms are treated as MM part calculated by “TINKER”. The integrated molecular orbital/molecular mechanics (IMOMM) method is used to deal with theQMpart with the transitional metal. By using the QM/MM method, we optimize the structure of the synthetic peptide chelating with a Ni ion. Different chelate structures are considered. The geometry parameters of the QM subsystem we obtained by QM/MM calculation are consistent with the available experimental results. We also perform a classical molecular dynamics (MD) simulation with the experimental parameters for the synthetic peptide adsorption on a neutral Ni(1 0 0) surface. We find that half of the His-tags are almost parallel with the substrate, which enhance the binding strength. Peeling of the peptide from the Ni substrate is simulated in the aqueous solvent and in vacuum, respectively. The critical peeling forces in the two environments are obtained. The results show that the imidazole rings are attached to the substrate more tightly than other bases in this peptide.

Optimization Of Off-Null Ellipsometry For Air/Solid Interfaces

The optimization of off-null ellipsometry is described with emphasis on the improvement of sample thickness sensitivity. Optimal conditions are dependent on azimuth angle settings of the polarizer, compensator, and analyzer in a polarizer-compensator-sample-analyzer ellipsometer arrangement. Numerical simulation utilized offers an approach to present the dependence of the sensitivity on the azimuth angle settings, from which optimal settings corresponding to the best sensitivity are derived. For a series of samples of SiO2 layer (thickness in the range of 1.8-6.5 nm) on silicon substrate, the theory analysis proves that sensitivity at the optimal settings is increased 20 times compared to that at null settings used in most works, and the relationship between intensity and thickness is simplified as a linear type instead of the original nonlinear type, with the relative error reduced to similar to 1/100 at the optimal settings. Furthermore the discussion has been extended toward other factors affecting the sensitivity of the practical system, such as the linear dynamic range of the detector, the signal-to-noise ratio and the intensity from the light source, etc. Experimental results from the investigation Of SiO2 layer on silicon substrate are chosen to verify the optimization. (c) 2007 Optical Society of America.

Thermal fatigue on pistons induced by shaped high power laser. Part II: Design of spatial intensity distribution via numerical simulation

In the laser induced thermal fatigue simulation test on pistons, the high power laser was transformed from the incident Gaussian beam into a concentric multi-circular pattern with specific intensity ratio. The spatial intensity distribution of the shaped beam, which determines the temperature field in the piston, must be designed before a diffractive optical element (DOE) can be manufactured. In this paper, a reverse method based on finite element model (FEM) was proposed to design the intensity distribution in order to simulate the thermal loadings on pistons. Temperature fields were obtained by solving a transient three-dimensional heat conduction equation with convective boundary conditions at the surfaces of the piston workpiece. The numerical model then was validated by approaching the computational results to the experimental data. During the process, some important parameters including laser absorptivity, convective heat transfer coefficient, thermal conductivity and Biot number were also validated. Then, optimization procedure was processed to find favorable spatial intensity distribution for the shaped beam, with the aid of the validated FEM. The analysis shows that the reverse method incorporated with numerical simulation can reduce design cycle and design expense efficiently. This method can serve as a kind of virtual experimental vehicle as well, which makes the thermal fatigue simulation test more controllable and predictable. (C) 2007 Elsevier Ltd. All rights reserved.