Computational fluid dynamics simulations in aerosol and nucleation studies

Nucleation is the first step in the formation of a new phase inside a mother phase. Two main forms of nucleation can be distinguished. In homogeneous nucleation, the new phase is formed in a uniform substance. In heterogeneous nucleation, on the other hand, the new phase emerges on a pre-existing surface (nucleation site). Nucleation is the source of about 30% of all atmospheric aerosol which in turn has noticeable health effects and a significant impact on climate. Nucleation can be observed in the atmosphere, studied experimentally in the laboratory and is the subject of ongoing theoretical research. This thesis attempts to be a link between experiment and theory. By comparing simulation results to experimental data, the aim is to (i) better understand the experiments and (ii) determine where the theory needs improvement. Computational fluid dynamics (CFD) tools were used to simulate homogeneous onecomponent nucleation of n-alcohols in argon and helium as carrier gases, homogeneous nucleation in the water-sulfuric acid-system, and heterogeneous nucleation of water vapor on silver particles. In the nucleation of n-alcohols, vapor depletion, carrier gas effect and carrier gas pressure effect were evaluated, with a special focus on the pressure effect whose dependence on vapor and carrier gas properties could be specified. The investigation of nucleation in the water-sulfuric acid-system included a thorough analysis of the experimental setup, determining flow conditions, vapor losses, and nucleation zone. Experimental nucleation rates were compared to various theoretical approaches. We found that none of the considered theoretical descriptions of nucleation captured the role of water in the process at all relative humidities. Heterogeneous nucleation was studied in the activation of silver particles in a TSI 3785 particle counter which uses water as its working fluid. The role of the contact angle was investigated and the influence of incoming particle concentrations and homogeneous nucleation on counting efficiency determined.

Non-linear couette flow with heat transfer using the B-G-K model

In recent years a large number of investigators have devoted their efforts to the study of flow and heat transfer in rarefied gases, using the BGK [1] model or the Boltzmann kinetic equation. The velocity moment method which is based on an expansion of the distribution function as a series of orthogonal polynomials in velocity space, has been applied to the linearized problem of shear flow and heat transfer by Mott-Smith [2] and Wang Chang and Uhlenbeck [3]. Gross, Jackson and Ziering [4] have improved greatly upon this technique by expressing the distribution function in terms of half-range functions and it is this feature which leads to the rapid convergence of the method. The full-range moments method [4] has been modified by Bhatnagar [5] and then applied to plane Couette flow using the B-G-K model. Bhatnagar and Srivastava [6] have also studied the heat transfer in plane Couette flow using the linearized B-G-K equation. On the other hand, the half-range moments method has been applied by Gross and Ziering [7] to heat transfer between parallel plates using Boltzmann equation for hard sphere molecules and by Ziering [83 to shear and heat flow using Maxwell molecular model. Along different lines, a moment method has been applied by Lees and Liu [9] to heat transfer in Couette flow using Maxwell's transfer equation rather than the Boltzmann equation for distribution function. An iteration method has been developed by Willis [10] to apply it to non-linear heat transfer problems using the B-G-K model, with the zeroth iteration being taken as the solution of the collisionless kinetic equation. Krook [11] has also used the moment method to formulate the equivalent continuum equations and has pointed out that if the effects of molecular collisions are described by the B-G-K model, exact numerical solutions of many rarefied gas-dynamic problems can be obtained. Recently, these numerical solutions have been obtained by Anderson [12] for the non-linear heat transfer in Couette flow,

Sensitivity of terrestrial water and energy budgets to CO(2)-physiological forcing: an investigation using an offline land model

Increasing concentrations of atmospheric carbon dioxide (CO(2)) influence climate by suppressing canopy transpiration in addition to its well- known greenhouse gas effect. The decrease in plant transpiration is due to changes in plant physiology (reduced opening of plant stomata). Here, we quantify such changes in water flux for various levels of CO(2) concentrations using the National Center for Atmospheric Research's (NCAR) Community Land Model. We find that photosynthesis saturates after 800 ppmv (parts per million, by volume) in this model. However, unlike photosynthesis, canopy transpiration continues to decline at about 5.1% per 100 ppmv increase in CO(2) levels. We also find that the associated reduction in latent heat flux is primarily compensated by increased sensible heat flux. The continued decline in canopy transpiration and subsequent increase in sensible heat flux at elevated CO(2) levels implies that incremental warming associated with the physiological effect of CO(2) will not abate at higher CO(2) concentrations, indicating important consequences for the global water and carbon cycles from anthropogenic CO(2) emissions.

Direct numerical test of the B-G-K model equation by the DSMC method

In the present paper the rarefied gas how caused by the sudden change of the wall temperature and the Rayleigh problem are simulated by the DSMC method which has been validated by experiments both in global flour field and velocity distribution function level. The comparison of the simulated results with the accurate numerical solutions of the B-G-K model equation shows that near equilibrium the BG-K equation with corrected collision frequency can give accurate result but as farther away from equilibrium the B-G-K equation is not accurate. This is for the first time that the error caused by the B-G-K model equation has been revealed.

Examination of the LBM in simulation of microchannel flow in transitional regime

The gas flows in micro-electro-mechanical systems possess relatively large Knudsen number and usually belong to the slip flow and transitional flow regimes. Recently the lattice Boltzmann method (LBM) was proposed by Nie et al. in Journal of Statistical Physics, vol. 107, pp. 279-289, in 2002 to simulate the microchannel and microcavity flows in the transitional flow regime. The present article intends to test the feasibility of doing so. The results of using the lattice Boltzmann method and the direct simulation Monte Carlo method show good agreement between them for small Kn (Kn = 0.0194), poor agreement for Kn = 0.194, and large deviation for Kn = 0.388 in simulating microchannel flows. This suggests that the present version of the lattice Boltzmann method is not feasible to simulate the transitional channel flow.

矩形微槽道气体流动的速度分布

矩形微槽道的各个流向截面可以局部近似为平面Poiseuille流动，应用信息保存（IP）方法和直接模拟Monte Carlo（DSMC）方法计算了从连续介质区到自由分子流区的平面Poiseuille流动，利用其结果对Beskok-Karniadakis公式和质量流率动理论因子进行修正和重新拟合，给出在整个稀薄气体流动领域都适用的微槽道气体流动速度分布.

认识稀薄气体动力学

以通俗易懂的方式介绍了空气动力学当气体间断分子效应显著时发展起来的特殊分支－－稀薄气体动力学。讨论了非平衡现象与稀薄气体动力学的。通过与8速度气体模型的间断Boltzmann方程的对比，解释了Boltzmann方程碰撞项的物理意义和数学困难，简要综述了其一般解法。讨论了分在物体表面的反射和问题的边界条件，着重介绍了直接模拟Monte Carlo (DSMC)方法和为克服低速稀薄流动（如MEMS中流动）中模拟困难的信息保存（IP）方法。

第24届国际稀薄气体动力学会议简介

第24届国际稀薄气体动力学会议于2004年7月11日至16日在意大利巴里市召开.会议主席为巴里大学化学系主任马里奥?卡彼特利教授.

Statistical Simulation of Thin-Film Bearings

The information preservation (IP) method and the direct simulation Monte Carlo (DSMC) method are used to simulate the gas flows between the write/read head and the platter of the disk drive (the slider bearing problem). The results of both methods are in good agreement with numerical solution of the Reynolds equation in the cases studied. However, the DSMC method owing to the problem of large sample size demand and the difficulty in regulating boundary conditions at the inlet and outlet was able to simulate only short bearings, while IP simulates the bearing of authentic length ~1000 m ? and can provide more detailed flow information.

Information Preservation (IP) Method in Simulation

This paper reviews firstly methods for treating low speed rarefied gas flows: the linearised Boltzmann equation, the Lattice Boltzmann method (LBM), the Navier-Stokes equation plus slip boundary conditions and the DSMC method, and discusses the difficulties in simulating low speed transitional MEMS flows, especially the internal flows. In particular, the present version of the LBM is shown unfeasible for simulation of MEMS flow in transitional regime. The information preservation (IP) method overcomes the difficulty of the statistical simulation caused by the small information to noise ratio for low speed flows by preserving the average information of the enormous number of molecules a simulated molecule represents. A kind of validation of the method is given in this paper. The specificities of the internal flows in MEMS, i.e. the low speed and the large length to width ratio, result in the problem of elliptic nature of the necessity to regulate the inlet and outlet boundary conditions that influence each other. Through the example of the IP calculation of the microchannel (thousands long) flow it is shown that the adoption of the conservative scheme of the mass conservation equation and the super relaxation method resolves this problem successfully. With employment of the same measures the IP method solves the thin film air bearing problem in transitional regime for authentic hard disc write/read head length ( ) and provides pressure distribution in full agreement with the generalized Reynolds equation, while before this the DSMC check of the validity of the Reynolds equation was done only for short ( ) drive head. The author suggests degenerate the Reynolds equation to solve the microchannel flow problem in transitional regime, thus provides a means with merit of strict kinetic theory for testing various methods intending to treat the internal MEMS flows.

Development of a Cell Size Relaxed Scheme for the Direct Simulation Monte Carlo Method

The conventional direct simulation Monte Carlo (DSMC) method has a strong restriction on the cell size because simulated particles are selected randomly within the cell for collisions. Cells with size larger than the molecular mean free path are generally not allowed in correct DSMC simulations. However, the cell-size induced numerical error can be controlled if the gradients of flow properties are properly involved during collisions. In this study, a large cell DSMC scheme is proposed to relax the cell size restriction. The scheme is applied to simulate several test problems and promising results are obtained even when the cell size is greater than 10 mean free paths of gas molecules. However, it is still necessary, of course, that the cell size be small with respect to the flow field structures that must be resolved.

Information Preservation Modeling of Rayleigh-Benard Transition from Thermal Conduction to Convection

Onset and evolution of the Rayleigh-Benard (R-B) convection are investigated using the Information Preservation (IP) method. The information velocity and temperature are updated using the Octant Flux Splitting (OFS) model developed by Masters & Ye based on the Maxwell transport equation suggested by Sun & Boyd. Statistical noise inherent in particle approaches such as the direct simulation Monte Carlo (DSMC) method is effectively reduced by the IP method, and therefore the evolutions from an initial quiescent fluid to a final steady state are shown clearly. An interesting phenomenon is observed: when the Rayleigh number (Ra) exceeds its critical value, there exists an obvious incubation stage. During the incubation stage, the vortex structure clearly appears and evolves, whereas the Nusselt number (Nu) of the lower plate is close to unity. After the incubation stage, the vortex velocity and Nu rapidly increase, and the flow field quickly reaches a steady, convective state. A relation of Nu to Ra given by IP agrees with those given by DSMC, the classical theory and experimental data.

A Breakdown Criterion of Free Molecular Flows and an Optimum Analysis of EBPVD

Two important issues in electron beam physical vapor deposition (EBPVD) are addressed. The first issue is a validity condition of the classical cosine law widely used in the engineering context. This requires a breakdown criterion of the free molecular assumption on which the cosine law is established. Using the analytical solution of free molecular effusion flow, the number of collisions (N-c) for a particle moving from an evaporative source to a substrate is estimated that is proven inversely proportional to the local Knudsen number at the evaporation surface. N-c = 1 is adopted as a breakdown criterion of the free molecular assumption, and it is verified by experimental data and DSMC results. The second issue is how to realize the uniform distributions of thickness and component over a large-area thin film. Our analysis shows that at relatively low evaporation rates the goal is easy achieved through arranging the evaporative source positions properly and rotating the substrate.

稀薄气体动力学

通常的气体动力学方法，当气体分子的平均自由程与流场特征长度相比不可忽略时，不再适用，要采用稀薄气体动力学的方法。这适用于航天飞行器在高空飞行时受的力和热，也适用于微机电系统和真空系统等离子体材料加工等21世纪技术前沿领域。本书系统、简明地阐述稀薄气体动力学方法，给出方法的基础并着重介绍直接模拟Monte Carlo(DSMC)方法以及与低速稀薄气体流动相关的前沿课题。全书共分7章。前两章是作为学科的基础引入的，第1章以空气为对象对于分子能态结构、能态分布以极小篇幅作了简要概括的叙述，以作为了解稀薄气流非平衡现象物理基础的初步。第2章对包括双体碰撞、Boltzmann方程以及气体的平衡态等分子动理论的基础做了必要的讨论，其中包括了对唯像论分子相互作用模型、变径硬球（VHS）、变径软球（VSS）和概括化硬球（GHS）等模型的介绍。第3章讨论了各种分子和表面的相互作用模型，包括反映细致平衡的互易原理和基于此原理的CLL模型的阐述。第4章讨论自由分子流。第5章讨论应用于滑流领域的各连续介质方程及滑流边界条件，一些简单解以及热泳问题。第6章则较全面、概括地介绍了求解过程领域中的各种解析和数值方法。第7章介绍了直接模拟Monte Carlo(DSMC)方法，讨论了非平衡流动及低速稀薄流动等前沿课题，包括处理内能松弛、化学反应的方法、用于复杂流场通用软件的方法、低速稀薄流动的信息保存（IP）方法等。　　本书适合高等学校力学一航空航天专业高年级学生、研究生及从事气动力学和航天研究的科研人员参考阅读。

通常的气体动力学方法，当气体分子的平均自由程与流场特征长度相比不可忽略时，不再适用，要采用稀薄气体动力学的方法。这适用于航天飞行器在高空飞行时受的力和热，也适用于微机电系统和真空系统等离子体材料加工等21世纪技术前沿领域。本书系统、简明地阐述稀薄气体动力学方法，给出方法的基础并着重介绍直接模拟Monte Carlo(DSMC)方法以及与低速稀薄气体流动相关的前沿课题。

符号表
绪论
第1节 稀薄气体动力学的提出
第2节 气体的分子模型
第3节 分子平均自由程
第4节 流动的领域划分
第5节 非平衡现象与稀薄气体动力学
第6节 相似准则
第1章 分子结构与能态
第1节 双原子分子
第2节 分子的能态分布
第3节 分子的内能、内自由度和内能分布函数
第2章 分子动理论基础
第1节 速度分布函数
第2节 宏观量的表达
第3节 分子的双体碰撞模型
第4节 碰撞截面与分子模型
第5节 Boltzmann方程
第6节 碰撞积分与气体分子的总碰撞数
第7节 碰撞积分的计算
第8节 Maxwell输运方程——矩方程
第9节 Maxwell分布
第10节 气体的平衡态
第11节 8速度气体模型
第12节 混合气体
第3章 分子表面相互作用
第1节 引言
第2节 镜面反射与漫反射，适应系数
第3节 互易性原理
第4节 CLL分子表面相互作用模型
第4章 自由分子流
第1节 气体中的分子数目通量和动量通量
第2节 作用于物体的气动力
第3节 表面元素的热传导
第4节 自由分子流出与热流逸
第5节 Couette流动与平板间的传热问题
第6节 无碰撞Boltzmann方程的通解，非定常流动
第5章 连续介质模型
第1节 引言
第2节 基本方程
第3节 滑流边界条件
第4节 一些简单问题的求解
第5节 热蠕动与热泳
第6章 过渡领域
第1节 概述
第2节 线化的BoltzmanN方程
第3节 矩方法
第4节 模型方程
第5节 有限差分法
第6节 间断纵坐标方法
第7节 积分方法
第8节 直接模拟方法
第7章 直接模拟Monte方法
第1节 引言
第2节 碰撞的取样
第3节 DSMC方法求解问题实例
第4节 内能的激发与松弛
第5节 化学反应的模拟
第6节 复杂流场的计算，位置元方法
第7节 微尺度低速气体流动，信息保存法
附录I 气体的性质和分子性质
附录II 分布函数求矩遇到的积分
附录III 具有给定分布的随机数的取样
附录IV Couette问题程序
参考文献
主题词索引

Monte Carlo Simulation Of Thermal Fluctuations Below The Onset Of Rayleigh-Benard Convection

The density fluctuations below the onset of convection in the Rayleigh-Benard problem are studied with the direct simulation Monte Carlo method. The particle simulation results clearly show the connection between the static correlation functions of fluctuations below the critical Rayleigh number and the flow patterns above the onset of convection for small Knudsen number flows (Kn=0.01 and Kn=0.005). Furthermore, the physical nature for no convection in the Rayleigh-Benard problem under large Knudsen number conditions (Kn>0.028) is explained based on the dynamics of fluctuations.