Advanced Model Library for Fixed-Bed Catalytic Reactors (AML:FBCR)

High-fidelity models for optimizing catalytic reactor design

The gPROMS® Advanced Model Library for Fixed-Bed Catalytic Reactors (AML:FBCR) is a library of high-fidelity modelling components for modelling of tubular, multitubular and other fixed-bed reactors.

Part of PSE's extensive capabilities for reaction engineering, the AML:FBCR is used to create multiscale reactor models capable of representing virtually any fixed-bed reactor configuration to a high degree of predictive accuracy.

Applications and benefits

Optimization of the design and operation of fixed-bed catalytic reactors requires highly detailed models that can represent the complexity at all levels from the microscale reaction and diffusion phenomena occurring in the catalyst to the macroscale operation within the full industrial reactor geometry.

The AML:FBCR provides high-accuracy catalyst and packed-bed models, plus cooling models, for tubular (including multitubular) and annular reactors. It has been proven in many industry applications for a wide variety of reactions.

There are many benefits to applying the AML:FBCR high-fidelity models. These can be summarised as:

  • Reduced model development time. Detailed models can be constructed in weeks rather than months.
  • Improved reactor design. Predictive models can be used to optimize many aspects of geometry to ensure uniform operation.
  • Improved operations. Similar models can be used to optimize operating conditions and thus enhance catalyst life.
  • Realistic "catalyst test bed". Model simulations can be used for designing, screening and ranking catalyst.
  • Engineering focus. Support for process development and scale-up, catalyst development and general innovation, as part of a model-based engineering programme.

Features

The AML:FBCR aims to make life easier for reaction engineers by providing a packaged tool that embodies many years' research and development into physics and chemistry representation and modelling techniques. It provides:

  • high-fidelity catalyst models with Maxwell-Stefan multicomponent diffusion techniques for intraparticle transport
  • 1-D and 2-D catalytic tube models that model all key phenomena related to bed mass and heat transfer
  • a variety of cooling models
  • easy addition of specific kinetics, physical properties and transport properties
  • the hybrid multitubular interface to CFD to incorporate cooling hydrodynamics.

In addition, it comes with all the advantages of the gPROMS environment:

  • gPROMS ModelBuilder® drag-and-drop flowsheeting to construct composite models
  • interaction via specification dialogs
  • the ability to execute steady-state and dynamic simulation and optimization
  • state-of-the-art parameter estimation and data analysis capabilities to determine reaction kinetic parameters and heat transfer coefficients from experimental or pilot data
  • advanced results management capabilities, including 3-D plots.

Contents

The AML:FBCR comprises:

Basics
Ancillary models, AML variable types and connection types Aggregator
Distributors
Empty tube sections
Recycle breaker
Stream breaker
Catalyst Bed – Axial Flow
Catalyst bed models where the convective flow is considered in the axial direction
Heterogeneous model, separate pellet and fluid conservation equations Catalyst pellets bed section
Adiabatic catalyst pellet bed section
Pseudo-homogeneous model, no explicit pellet treatment Catalyst bed section
Adiabatic catalyst bed section
Inert pellets Inert bed section
  Gas cooled bed section
Catalyst Bed – Axial Flow Annular
Catalyst bed models where the convective flow is considered in the axial direction and the heat transfer is considered from both inside and outside tube walls, for modelling of catalytic reactor configurations with concentric annular beds Counter-current annular bed sections
Co-current annular bed sections
Catalyst Beds – Radial Flow
Catalyst bed models where the dominant convective flow is considered in the bed radial direction Adiabatic flow models for 1D and 2D beds
Flow models for 1D and 2D beds with internal cooling
Cooling System
Cooling section models Boiling water cooling section
Cooling compartment
Cooling jacket
Fixed coolant models
Properties
Bed and fluid properties models Bed properties models for 1D and 2D beds
Fluid properties models for 1D and 2D beds
Fluid properties models inside pellets for 1D and 2D beds
Templates
Templates for user defined models Properties parameters
Kinetics models for 1D and 2D beds
Kinetics models for 1D and 2D beds with 1D pellet

Combining models

Models can be combined as required to provide any fixed-bed configuration, simply by dragging the models from the palette (above right) and connecting them with the appropriate stream.

For example, the flowsheet below shows a single tube pilot reactor comprising two 2-D catalyst beds (which could contain different catalyst formulations) between two sections of inert, used for determining bed heat transfer coefficients from experimental data.

AML:FBCR flowsheet - single tube

Operation modes

The fixed bed models have many different operation modes:

  • gas phase
  • liquid phase
  • two-phase
  • homogeneous and inhomogeneous catalyst
  • multitubular design

Configuration to your particular reaction

Some models are provided as templates in open form to allow you to configure your own reaction scheme, rate equations, properties and so on.

In these models you can enter any relationships you wish in gPROMS language form.

Other models are specified using the specification dialogs. The example below shows the general settings for the 2-D catalyst pellets section:

Specification dialog for catalyst pellets section

Multitubular reactor

Once the complexity of the reaction has been captured in a tube model, a number of tubes can be assembled into a multitubular reactor model, taking the shell-side cooling effects into account in on of the following ways:

  • 1-D shell-side model. This is the simplest and fastest approach, and generally gives sufficiently accurate results for design and trouble-shooting purposes.
  • CFD shell-side model (below). Where a very high degree of predictive accuracy is required, gPROMS can be linked to a CFD package for calculation of shell-side fluid dynamics and heat transfer coefficients, using PSE's Hybrid gPROMS—CFD Multitubular option.

Typical results

Typical results are temperature and concentration profiles through catalyst, tube and shell, accurately calculated from validated first-principles models, for example:

Concentration of main reactant in catalyst pellet showing radial variation

Concentration of main reactant in catalyst pellet showing radial variation

Concentration of main product in catalyst pellet showing radial variation

Concentration of main product in catalyst pellet showing radial variation

Multitubular reactor – Temperature profile through catalytic tube bed

Temperature profile through catalytic tube bed in axial and radial direction

Methanol reactor catalyst deactivation after 100 days

Methanol reactor catalyst deactivation after 100 days

Multitubular reactor – Comparison of predicted vs. experimental tube centre temperature

Multitubular reactor – Comparison of predicted vs. experimental tube centre temperature

Multitubular reactor – Coolant temperature profiles showing hot-spot

Coolant temperature profiles showing hot-spot (taken from linked CFD model of shell side fluid)

Licensing, supported platforms and pre-requisites

The AML:FBCR and Hybrid gPROMS-CFD Multitubular interface are licensed as options to gPROMS ProcessBuilder. They are not available under PSE's Academic Programme.

More Information

The gPROMS AML:FBCR allows us to improve the performance of industrial reactors using our catalysts significantly

CHRISTOPH BÄUMLER DIRECTOR ENGINEERING SERVICES EMEA, CLARIANT

Multitubular reactor

multitubular reactor design optimization variables

Multitubular reactor design variables. Catalyst design decisions can also be included

Why use the AML:FBCR?

The AML:FBCR allows you to focus on engineeering, not modelling:

  • reduce development time from months to weeks
  • avoid reinventing models
  • free up time for engineering analysis
  • quality-assured, project-proven models with reduced potential for error
  • universal applicability quickly apply to different projects
  • overall enhanced productivity and better results
AML:FBCR palette

The AML:FBCR palette

Advanced reactor models in other environments

Complex reactor models built in gPROMS can be inserted into CAPE-OPEN compliant flowsheet simulators, using PSE's gO:CAPE-OPEN unit operation plug.

Advanced gPROMS models within CAPE-OPEN flowsheeting packages