Detailed Modeling and Simulation of Thermodynamically Non-Ideal, Laminar and Turbulent Spray Combustion of Multicomponent Liquids

本研究项目的基本目标是：(i)发展一套喷雾燃烧的随机控制方程，建立在连续流动、多组分液体燃料、真实（非理想）热力学条件（包括详细的气相化学）的最基本物理原理基础上，以及（ii）将理论公式转换为最有效的三维蒙特卡罗计算机代码。无论反应喷雾两相流是层流还是湍流：最一般可能的、仍然可以在数值和计算上实现的连续力学控制方程都是基于随机公式的。这种提法是本文研究的重点，因为它有能力为以后更深入的研究活动提供基础。由于在喷雾燃烧的流体力学应用的背景下，真正的（非理想的）液体和气体混合物的热力学在科学上还没有得到很大的探索，就像真正的分子传输过程一样，计划将注意力集中在配方的这些方面。上述喷雾燃烧的理论公式及其相应的数值实现，注定是研究污染物形成（如NOx、SOx、烟尘等）的基础，因此需要能够处理基本反应的详细机理。对反应性喷雾两相体系中污染物形成的详细研究并不在拟进行的研究范围内，但本课题所要发展的理论和计算方法仍将为以后在污染物化学领域的深入研究奠定基础。对于工业用途，需要用最少的时间和计算机资源来解决问题，商业计算机代码也可用于计算喷雾和喷雾火焰。由于商业法规的特殊目标群体，这些法规采用了相对简单的物理化学模型，除了相对简单的基准应用之外，这些模型无法合理地用于认真支持高质量的、理论性的、流体机械导向的燃烧研究。因此，在拟建的研究项目中，对于即将开发的喷雾燃烧数学模型的数值实现，将初步开发一种功能强大的三维蒙特卡罗方法。

The essential goals of the present research project are:(i) development of a general set of stochastic governing equations for spray combustion, building from the most basic physical physical principles for continuum flow, for multicomponent liquid fuels, for real (non-ideal) thermodynamic conditions, including detailed gasphase chemistry,and(ii) casting the theoretical formulation into a most efficient, 3-dimensional Monte-Carlo Computer code.No matter if the reactive spray-twophase flow is laminar are turbulent: the most general prossible, contintinuum mechanical governing equations that still can be numerically and computationally realized, are based on a stochastic formulation. Such a formulation is the focus of the proposed research, because it has the capability of providing a base for later, deeper going research activities. Since in the context of fluidmechanical applications of spray combustion the thermodynamics of real (non-ideal) mixture of liquids and gases is vastly scientifically unexplored, as are real molecular transport processes, it is planned to focus attention on these aspects of the formulation.A theoretical formulation of spray combustion as described above, and its respecive numerical realization, is predestined as a base for the investigation of pollutant formation (such as NOx, SOx, soot, etc), and hence needs to be capable to cope with detailed mechanisms of elementary reactions. The detailed investigation of pollutant formation in reactive spray two phase systems is not part of the proposed research, but still the theoretical and computational approach to be developed in this project should lay the foundation for later, profound research in the area of pollutant chemistry.For industrial purposes, where problems need to be solved with a minimum of time and computer resources, commercial computer codes are available that can also be used for the computation of sprays and spray flames. Due to the special target group of the commercial codes, these codes employ relatively simple physico-chemical models that -- with the exception of relatively simply benchmark applications -- cannot reasonably be used to seriously support high-quality, theoretical, fluidmechanically orientated, combustion research. Therefore, in the proposed research project, for the numerical realization of the mathematical model of spray combustion to be developed, development of a powerful, 3-dimesional Monte-Carlo method will be initialized.