An automatic tool to generate and solve zone models of chemically reacting flow
Lead Research Organisation:
University of Leeds
Department Name: Chemical and Process Engineering
Abstract
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.
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.
People |
ORCID iD |
| Frans Muller (Primary Supervisor) | |
| Kieran Jervis (Student) |
| Title | An improved comaprtment pressure model |
| Description | The physical modelling tool, COM-K-MT, was output in 2020 to address the need for a generic modelling tool for chemical system compartment models. In current compartment modelling, each flow rate is a set value; with a potential 1000's of flows, this can be tedium to design and build. An issue addressed in the tool with a compartment sub-model named the 'Variable Volume' approach. I have since developed an improved solution, the 'relaxed density' approach. |
| Type Of Material | Computer model/algorithm |
| Year Produced | 2021 |
| Provided To Others? | No |
| Impact | The former model imposed limits on the tool with regards to pressure modelling. And under the former model, one could not build process units consisting of multiple dispersions in the model space. The result of the change is a significant improvement in model generality and capability. |
| Title | COM-K-MT (Compartment modelling with reactive kinetics and mass transfer phenomenon) |
| Description | Chemical process compartment modelling packaged in a generic descriptive object structure; Build & simulate multi-compartment, multi phase compartment networks with a variety of flow connection options; including mechanisms for multi-phase mass transfer and multi-phase reaction. |
| Type Of Technology | Physical Model/Kit |
| Year Produced | 2020 |
| Impact | Used within the school of Chemical and Process Engineering at the University of Leeds in collaboration with peers, specifically on the modelling of Hydrogenation case studies; to allow the investigation into the mass transfer and rate coefficients accuracy obtained through experiment (in progress). |
| URL | https://github.com/GrandadsJumper/COM-K-MT |