An automatic tool to generate and solve zone models of chemically reacting flow

生成和求解化学反应流区域模型的自动工具

• 批准号: 1983474
• 金额: --
• 依托单位: University of Leeds
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2017
• 资助国家: 英国
• 起止时间: 2017 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-1983474
• 关键词: automatic; tool; generate; solve; zone

Fluid flows coupled with chemical or physical transformations are ubiquitous in engineering, examples being combustion, crystallisation and reactor design, but also modelling drug uptake in the body. Since spatially fully resolved simulations are often too expensive (easily reaching solution times of days or weeks), zonal models are an important established tool.They decompose the geometry, e.g. a pipe or a batch reactor, into zones. For each zone, chemical and physical phenomena are solved in combination with transport of materials across interfaces between zones.The chemical reactions are often complex, involving dozens or hundreds of species reacting in a multitude of ways. Because reactions happen on vastly different time scales, the resulting systems are mathematically stiff, difficult to solve and existing standard methods are often very inefficient, making near real-time simulations very difficult.The project will develop a language to describe zonal models efficiently in combination with a tool that automatically creates transformations and transport equations and solves these using an automatically selected appropriate numerical solver from a range of possible choices (single implicit, Rosenbrock, IMEX, etc). The aim of the project is to create the prototype of a tool that can automatically generate the equations for a network of zonal models and select an efficient solver to produce solutions in near real-time.The following objectives will be completed to achieve the aim:1. Create a tool that can automatically generate the equations for a zonal model and generates corresponding C code.2. Review literature of available numerical solvers and rank them based on reported performance for equations modelling chemical reactions.3. Select the five most promising methods and integrate them with the code generation tool.4. Devise heuristics to select the most efficient method for a generated model to solve it as fast as possible while maintaining acceptable accuracy.

流体流动与化学或物理转化相结合在工程中无处不在，例如燃烧，结晶和反应器设计，但也模拟体内的药物摄取。由于空间完全解析模拟通常过于昂贵（很容易达到几天或几周的求解时间），分区模型是一个重要的既定工具。它们将几何形状（例如管道或间歇反应器）分解为区域。对于每一个区域，化学和物理现象都需要结合区域之间界面的物质传输来解决。化学反应通常很复杂，涉及数十种或数百种物质以多种方式反应。由于反应发生在截然不同的时间尺度上，因此产生的系统在数学上是僵硬的，难以解决，现有的标准方法通常效率很低，使之接近真实的-时间模拟非常困难。该项目将开发一种语言来有效地描述分区模型，并结合一种工具，该工具自动创建转换和传输方程，并使用自动选择的适当数值求解器求解这些方程从一系列可能的选择（单隐式，Rosenbrock，IMEX等）。该项目的目标是创建一个工具的原型，该工具可以自动生成分区模型网络的方程，并选择一个高效的求解器来产生近实时的解决方案。创建一个可以自动生成分区模型方程的工具，并生成相应的C代码.回顾现有数值求解器的文献，并根据化学反应方程建模的报告性能对其进行排名。选择五种最有前途的方法，并将它们与代码生成工具集成。4.设计算法为生成的模型选择最有效的方法，以尽可能快地解决它，同时保持可接受的精度。