Combining CFD and gPROMS reaction models
The gPROMS Object for CFD (gO:CFD) is a unique and powerful tool that enables reaction engineers to combine the power of Computational Fluid Dynamics (CFD) packages for fluid flow and mixing with gPROMS' capabilities for modelling of complex reaction systems.
Why use gO:CFD?
gO:CFD can be used to provide high-accuracy models that take hydrodynamics mixing effects and reaction phemomena into account simultaneously. These allow you to:
- predict product quality and yield accurately over a wide range of operation
- improve yield and throughput
- troubleshoot poor operation
- identify reactor hotspot locations accurately and determine corrective action
- define safe operating envelope for complex reactions
- optimise equipment sizes and reduce design margins with confidence
- determine control structures and settings based on accurate performance prediction
gO:CFD works best for homogeneous equilibrium and non-equilibrium reactions occurring in a homogeneous fluid comprising a number of chemical species.
Where applicable, gO:CFD automatically exploits chemical reaction equilibrium relations in order to reduce model size
Key features and benefits
- Reaction models are implemented in the gPROMS modelling language, capturing reaction chemistry knowledge in a maintainable and extendible form that can be used throughout the process model lifecycle.
- Kinetic and other model parameters can be determined accurately using gPROMS' parameter estimation capabilities before the model is linked to the CFD package.
- gO:CFD allows you to extend your CFD models with detailed modelling of reactions - including implicit sets of reaction equations and a variety of heterogeneous reactions - that are far more sophisticated and complex than those available via standard CFD reaction facilities.
How gO:CFD works
gO:CFD links a gPROMS model (prepared and tested in the gPROMS ModelBuilder® environment) of reaction kinetics and other physical and chemical phenomena to each CFD cell.
This ensures that the gPROMS reaction calculation takes into account the spatial variations in species concentrations and temperature determined by the CFD calculations.
In turn, the CFD mass and energy conservation equations take into account the rates of generation or consumption of species, as well as the rate of heat generation resulting from the reactions.
The state-of-the art architecture of the gPROMS Server and gPROMS' advanced mathematical solution methods ensure that gO:CFD achieves remarkable computational efficiency despite the complexity of the underlying calculations.
gPROMS or CFD?
The two technologies are highly complementary. Each has well-developed features for dealing with key phenomena taking place in reactive systems.
|Detailed treatment of fluid mechanics and mixing||Yes|
|Solving equations in irregular geometries||Yes|
|Handling very large systems of equations||Yes||Yes|
|Multi-component phase equilibria||Yes|
|Detailed modelling of multi-component mass transfer||Yes|
|Modelling complex reaction schemes including equilibrium reactions||Yes|
|Capability to model other complex phenomena||Yes|
By combining the best of these features, the reaction engineer is able to model reaction systems with an unprecedented level of accuracy, providing detailed quantitative information for reactor design, troubleshooting and operational decision support.
gO:CFD is licensed as a separate PSE product. A gPROMS ModelBuilder licence is required to build a customised gPROMS reaction model from one of the provided templates.
See supported platforms for availability.