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

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，但也模拟药物在体内的吸收。由于空间完全解析的模拟通常过于昂贵（很容易达到数天或数周的求解时间），纬向模型是一种重要的既定工具。它们将几何结构（例如管道或间歇式反应器）分解为区域。对于每个区域，化学和物理现象结合区域间界面的材料传输来解决。化学反应通常很复杂，涉及几十或几百种物质以多种方式反应。因为反应发生在非常不同的时间尺度上，结果系统在数学上是僵硬的，难以解决，现有的标准方法通常非常低效，使得接近实时的模拟非常困难。该项目将开发一种语言来有效地描述区域模型，并结合自动创建转换和传输方程的工具，并使用从一系列可能的选择（单一隐式，Rosenbrock， IMEX等）中自动选择适当的数值求解器来解决这些问题。该项目的目的是创建一个工具的原型，该工具可以自动生成区域模型网络的方程，并选择一个有效的求解器来近乎实时地生成解决方案。为实现这一目标，将完成以下目标：创建一个工具，可以自动生成区域模型的方程，并生成相应的C代码。回顾现有的数值求解器的文献，并根据它们在模拟化学反应的方程中的报道性能对它们进行排序。选择五个最有前途的方法，并将它们与代码生成工具集成。设计启发式方法，为生成的模型选择最有效的方法，以尽可能快地解决它，同时保持可接受的准确性。

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.