Process Systems Enterprise Ltd

- Advanced Process Modelling Technology

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gCRYSTAL is an advanced process modelling technology that enables efficient and effective design, optimisation and operation of crystallizers and crystallization processes, reducing the financial and operational risks associated with these procedures. gCRYSTAL facilitates a wide range of steps in the workflow for design and optimisation of crystallization processes: identifying dominant mechanisms, maximising the formation of the required polymorphs, estimating model parameters that allow extrapolation of knowledge, investigation of batch vs continuous operation, process scale-up and optimisation of process operation at the manufacturing scale.

Software
Our industry-leading software is designed to be easy to use without compromising on model accuracy and fidelity.

In addition to the basic, steady-state models available in conventional process modelling tools, gCRYSTAL provides dynamic, high-fidelity models and advanced model validation, process optimisation and custom modelling capabilities. This enables corporations to make better and safer decisions about the development and operation of their processes.

Consulting:

PSE offers extensive services in relation to gCRYSTAL:

  • Training
  • Support
  • Collaborative development
  • Model-based solutions and reports

Our extensive training and support options enable our customers to progress in their projects and to achieve their goals in the most efficient manner. We also provide expert services to help our customers meet their specific needs through collaborative development and model-based consulting solutions and analyses reports.

PSE's gCRYSTAL software is designed to enable more efficient and effective design and operation of crystallizers and crystallization processes by increasing the knowledge and understanding about them. It caters for a wide range of industry applications and has a proven track record of adding sustainable value to the businesses that use it.

Applications
gCRYSTAL advanced process modelling technology facilitates good workflows and best practice, optimises and reduces cost at all stages of crystallization process design and development, from lab-scale exploration to process operation.

Some typical applications for gCRYSTAL are:

Design and scale-up
The risk of a scaled up process not yielding the desired product quality, process and economic performance can be significantly reduced by combining hydrodynamic models (CFD) with gCRYSTALs crystallization models using PSEs Hybrid Multizonal capability.

Extract better kinetic information from fewer experiments
Extracting kinetic data from experiments is key to reliable models predictions, but the process is often laborious and time consuming. gCRYSTAL has features that enable better kinetic information from fewer experiments, saving time and cost on experimentation. The integrated model validation capabilities can estimate kinetic parameters and their accuracy (confidence intervals) from steady-state and dynamic experiments. If the uncertainty and associated business risk is considered too high, the experiment design feature will deliver the minimum number of experiments required to obtain sufficient parameter accuracy.

Robust and efficient batch processes
Robust recipes are difficult to develop and batch to batch variability incur high costs and reduced asset utilisation when operating crystallization processes. gCRYSTAL is ideal for the design of robust recipes that ensure on-spec product quality, both PSD and purity.It can simultaneously consider decisions such as seed amount, seed PSD, initial loading, temperature profile, anti-solvent addition profile and optimise the recipe to reduce variability in operation.

Batch to continuous
Continuous processing has many advantages related to operation flexibility and costs compared to batch processes, although many corporations baulk at the transfer procedure and related costs. gCRYSTAL's advanced parameter estimation and optimisation features capture knowledge from lab-scale batch experiments and apply that knowledge to the optimal design and operation of a continuous, manufacturing scale process. It enables the transfer of a manufacturing process from batch to continuous operation without changing the R&D set-up and techniques, reducing cost and time spent on the procedure.

Flexible and reliable continuous processes
Use gCRYSTALs steady-state and dynamic optimisation capabilities to determine the optimal number of crystallization stages, recycle structure, operating conditions as well as start-up and shutdown procedures. This approach results in an economically optimal process subject to product quality (PSD and purity), operability and safety constraints.

Quantify the risk associated with imperfect knowledge of your process
In practice you will never have full knowledge of a process as neither models nor measurements are perfect. gCRYSTAL's advanced parameter estimation feature allows you to understand how imperfect process knowledge, captured by the parameters’ confidence intervals, translates to uncertainty in model predictions for process optimisation and scale-up.

gCRYSTAL provides a range of advanced process modelling features and capabilities that benefit users of all levels.

At a glance

Key characteristics:

Functionality

  • Steady-state & dynamics
  • CFD integration
  • Robust handling of solution and dissolution
  • Estimation & optimisation
  • Vapour/liquid/solids process sections
  • Sensitivity studies
  • Risk management

Ease of use

  • Intuitive, easy to use interface
  • Project tree and model hierarchy
  • Drag and drop flowsheeting

Comprehensive solution

  • Customisable solutions
  • Bespoke model development
  • Knowledge transfer

Cost effective

  • Free standard training for commercial clients
  • Low cost support and maintenance service
  • Integrated and interoperable software environment
  • Incorporate legacy models and codes

Mixing description

  • well-mixed (MSMPR)
  • coupled gCRYSTAL/CFD

Components

  • any number of liquid phase species
  • multiple solid phases
  • different polymorphs, enantiomers and/or chemical species

Supersaturation generation

  • cooling
  • flash-cooling
  • evaporative reaction anti-solvent

Mechanisms

  • primary and secondary nucleation
  • growth and dissolution
  • attrition
  • agglomeration

Characterisation of PSD

  • number / volume densities
  • volume fractions
  • quantiles

Simulation type

  • Steady-state
  • Dynamic
  • Same models and interface for both simulation types

Flowsheeting

  • Drag-and-drop graphical flowsheeting
  • Example flowsheets
  • API seeded batch cooling
  • Measured PSD as input

Custom modelling

  • gPROMS platform programming language and interface
  • Ready-made templates
  • Fast-track block equation builder

Phases

  • Solids
  • Liquid
  • Vapour

Physical properties

  • Built-in physical properties
  • InfoChem MultiFlash physical properties
  • Link to CAPE-OPEN physical properties packages
  • Interfacing to in-house physical properties packages

Advanced parameter estimation

  • Multiple parameter estimation
  • Steady-state experiments
  • Dynamic experiments
  • Extensive statistical analysis
  • Example templates are provided

Advanced optimisation

  • Steady-state optimisation
  • Dynamic optimisation
  • Mixed integer optimisation (MIO)

Experiment design

  • Targeted experimentation
  • Derive optimal experiment procedure based on current parameter values.

CFD interfacing

  • Hybrid Multizonal connection to CFD

Operation modes

  • Continuous
  • Batch, Semi-batch
  • Start-up, shut-down

Results management tools

  • Reports
  • Tables
  • Plots
  • Variable trajectories

Solvers

  • Equation-based/simultaneous solvers
  • Efficient handling of large number of equations
  • Variable time-step

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