Advanced modelling and simulation for the Chemicals sector

Advanced Process Modelling in the chemical sector

"In the past our detailed design capability was very limited. PSE's assistance and models now allow us to do everything we need to."

— Dr Sang Phil Han of LG Chem Ltd, commenting on the model-based design project that provided LG Chem with its own technology for a key process.

Articles

See Hydrocarbon Processing article: Optimize terephthaldehye reactor operations

Many different reactors

We provide high-accuracy modelling of the following types of reactor:

multitubular reactors
fluidised bed reactors
microreactors
polymerisation reactors
refinery conversion processes

Advanced mass-transfer modelling of many different types and configuration of separation system

Many types of crystalliser

We provide high-accuracy modelling of the following types of crystalliser:

batch, semi-batch or continuous
single and multiple stage configurations
various crystalliser types
chemical, petrochemical, food, pharmaceutical and minerals

See our chemicals example

PSE's modelling technology and services bring a new level of sophistication to modelling and simulation for the chemicals industry.

gPROMS Advanced Process Models combine first-principles physics and chemistry descriptions of processes with experimental or operating data to provide unprecedented predictive accuracy.

This enables process manufacturing companies to take important design and operation decisions for complex chemical processes based on high-quality quantitative information.

In addition, PSE's Model-Based Innovation techniques, pioneered on reactor and crystallisation process design, enable rapid design of new processes through the combination of Advanced Process Modelling with innovative R&D methodologies.

The benefits: better, safer designs; faster innovation; reduced design and operating risks; increased quality and throughput; improved operability and enhanced profitability — with little or no capital expenditure.

Key areas of application are reaction, separation processes of all kinds and crystallisation.

Reaction systems design

PSE is a world leader in the high-accuracy modelling of reaction systems for decision support and risk management, from conceptual and detailed design to operations.

Our Advanced Model Libraries contain highly detailed models that cover the complexity of diffusion and reaction from a molecular level to the entire reaction system unit. These solve rapidly and robustly within the gPROMS solution engine.

PSE's Model-Based Innovation techniques combine first-principles models with laboratory or pilot plant data to shorten R&D cycles and accelerate innovation.

We also work with customer R&D specialists to guide experimental programmes for maximum effectiveness.

Where it is necessary to take account of non-ideal mixing, we incorporate CFD calculations into our modelling using hybrid modelling techniques pioneered by PSE.

The result is high-accuracy, beyond design-level models of virtually any kind of reactor, that can be used for optimisation of design and operation.

The benefits: better, safer designs; faster innovation; reduced risks through better quantification; increased quality and throughput; improved operability — all leading to lower capital and operating cost and higher profitability — with little or no capital expenditure.

Catalyst assessment

Closely aligned with our reactor modelling capability is the ability to assess and screen catalysts.

Model-Based Innovation techniques can be used rapidly to determine which catalysts should go to pilot or actual plant testing, based on their modelled performance within rigorous models of pilot plant or laboratory equipment.

The benefits: more rapid catalyst development or deployment; reduced testing costs; easy optimisation of new operating conditions; accurate identification and quantification of operating risks.

Advanced separation modelling

Many chemical processes involve complex separations, or reaction and separation combined, that cannot be adequately represented using the traditional equiilibrium assumptions.

PSE has developed world-leading capabilities for modelling of non-equilibrium separation systems on an industrial scale. These use rate-based techniques based on the Maxwell-Stefan approach to multicomponent diffusion. ♦

Our Advanced Model Library for Gas-Liquid Contactors (AML:GLC) of high-fidelity, non-equilibrium (rate-based) component models for gas-liquid separation is designed to cover a wide range of separation operations. Custom reaction models - including very fast and ionic reactions - can be included within the AML:GLC models.

These include conventional packed columns for distillation, absorption and evaporation, and more complex units such as heat-integrated devices, dephlegmators and falling-film columns.

In addition we have novel modelling and optimisation techniques for separation process synthesis, including determination of optimal feed and draw tray location and separation stage number for stagewise equipment, and for pressure-swing adsorption (PSA) operations.

We have also developed a detailed hydraulic tray-by-tray distillation library, first applied in the Texas City Refinery accident investigation.

Example: high-accuracy modelling of Heat-Integrated Distillation columns such as the one (schematic, right) currently under trial at a chemical plant in Japan showed that such systems can save up to 60% of the energy required by conventional distillation equipment.

The benefits: more accurate designs leading to lower capital cost and reduced energy use; tighter operating envelope leading to better controllability and higher on-spec operation; accelerated innovation of novel solutions, with quantified risk management.

Crystallisation process design, scale-up and troubleshooting

PSE is also a world leader in crystallisation process modelling, having worked for many years with leading academics in the field and undertaken significant development of our own.

This has resulted in our Advanced Model Library for Solution Crystallisation (AML:GLC), a collection of high-accuracy crystallisation models, hybrid gPROMS-CFD modelling tools, and a set of industry-proven impementation methodologies.

We are leaders in the use of multiple population balances to track crystal properties accurately throughout the process, bringing exceptional accuracy to modelling.

We have also been key players in pioneering the implementation of Model-based Predictive Control (MPC) applications for crystallisation processes.

Example: One troubleshooting application for a Japanese chemical company resulted in upward of $10m per year in additional throughput.

The benefits: high-accuracy design of industrial crystallisation processes; accurate scale-up from laboratory to industrial equipment; reduced design and operating risk; simplified troubleshooting.

Innovation in process development

PSE provides far more than just modelling technology and application services.

Our 4-level PSE Consulting service provides everything from strategic guidance on how modelling can be used to advance market position, through fast-tracking of new process design, down to implementing modelling software solutions on site.

Much of our consulting work involves new process design and optimisation of existing processes.

Typically we work closely with client personnel, using modelling to provide accurate quantification of design options and Model-Based Innovation techniques to accelerate implementation and reduce risk.

MBI activities include guidance on model-targeted experimentation and the integration of R&D and process engineering activities through modelling, in addition to the practical aspect of accelerating project completion and implementation.

These activities accelerate innovation, reduce development costs, help achieve optimal design and provide high-quality quantitative information for minimisation of risk

Examples of process development and consultancy

For example, we provide guidance on process innovation:

New process for production of methyl ethyl ketone via liquid-phase catalytic oxidation of butane
An integrated system for rapid catalyst evaluation in catalytic naphtha cracking
Product quality and scale-up in polyethylene co-polymerisation
Process Analytical Technology applied to ****** production
A coherent methodology and tool set for design optimisation of granulation operations

as well as innovation in processing equipment:

Design and scale-up of sonocrystallisation operations
Pyrolysis of polymerising compounds of ****** in Internally Circulating Fluidised-bed Gasifiers (ICFGs)
Design of all-concrete LNG storage tanks
A software architecture for high-accuracy gas turbine modelling within HYSYS^®