Model-based reaction engineering

Software and services for optimal reactor design and operation


The complex reaction systems at the heart of many processes are often poorly understood, and as a consequence their design and operation are not subject to systematic optimisation.

Digital design techniques that apply model-based engineering now make it possible to save tens of millions of dollars over the lifecycle of a reactor and achieve many other benefits by using accurate predictive data to make better design and operational decisions.

How does it work?

High-fidelity models couple a first-principles representation of reaction processes with laboratory, pilot plant and operating data, to provide a high degree of predictive accuracy.

These are then used to optimise many different aspects of equipment and process design and operation, including the mechanical design.

Once a design-accuracy reactor model is available, it can also be used for online monitoring and real-time optimisation over the life of the plant.

PSE offers a range of software, models and services – including a highly cost-effective model-based engineering project methodology and state-of-the-art model-based innovation (MBI) techniques – for optimising reaction process design and operation.

Application areas

PSE's tools and services are applied to reaction processes in a wide range of sectors. Click on the graphic for more information.

Tubular & multitubular reactors

PSE provides a wide range of software and services for design and troubleshooting of fixed-bed reactors, particularlly for partial oxidation reactions. See AML:FBCR and reactor design services.

Falling film reactors

Falling film reactors, often used in food processing and mnufacture of consumer products, can be very difficult to design because of the combination of reaction, heat transfer and hydrodynamic phenomena. See falling film.

Monolith reactors

Monolith reactors, used in applications such as car exhaust catalytic converters, can experience significant temperature and concentration gradients within very small spaces. This requires very careful design based on detailed reaction kinetics and mass transfer considerations.

Trickle-bed, fluidised bed & others

PSE has a wide range of high-fidelity reactor models – gas-liquid CSTR, trickle-bed, fluidised bed, bubble column and others – that can be supplied on request.

PSE provides...

PSE provides a comprehensive range of state-of-the-art tools and expert services for reactor and reaction modelling for a wide range of reactors.

Products and models

gPROMS ProcessBuilder provides a unique advanced process simulation tool capable of handling sophisticated reactor models as well as separation facilities.

  • The ProcessBuilder Advanced Model Libraries (AMLs) for Fixed-Bed Catalytic Reaction (AML:FBCR), Fischer-Tropsch Reactors, Bubble Column Reactors and Trickle-Bed Reactors are world-leaders in multi-scale reactor modelling capabilities that represent many years' accumulated modelling expertise.
  • The gPROMS–CFD Hybrid Multitubular interface provides ultimate accuracy in the modelling of mutitubular reactors by linking a CFD model of the shell-side fluid hydrodynamics to a gPROMS model of the tube-side catalytic reaction.
  • PSE can provide advanced reaction models of all kinds, including fluidised-bed and various polymer reactors, customised to order.

Platform capabilities

  • The gPROMS environment provides a sophisticated tools for multi-scale modelling of complex processes and phenomena.
  • State-of-the-art model validation tools allow estimation of multiple model parameters from steady-state and dynamic experimental data, and provide rigorous model-based data analysis.
  • Model-based experiment design capabilities assist design of experiments that generate the maximum amount of parameter information from the minimum number of experiments.
  • The gPROMS–CFD Hybrid Multizonal interface similarly links gPROMS and CFD models for enhanced accuracy of fluidised-bed reactor modelling, and other applications where zone-based modelling is appropriate.
  • Comprehensive tools for the optimisation of continuous and batch processes enable direct solution of design challenges instead of lengthy trial-and-error simulation.

Services

  • PSE's ModelCare model configuration, validation and execution services, provide rapid project execution and transfer of know-how to customer personnel. ModelCare reactor projects follow a well-proven and cost-effective model-based engineering project methodology.
  • PSE's expert Consulting services analyse and formulate customers' modelling requirements, execute model-based analyses, interpret results and advise on action – for example, appropriate experiments and measurement techniques.
  • Model-based engineering and model-based innovation services help guide customers' experimentation and integrate R&D effort with engineering design and operational improvement. This speeds up R&D programmes and provides high-quality parameter information for design and risk analysis.

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