Reactive Process Simulation
Integrated simulation of reaction kinetics, heat transfer, and fluid flow
jimmylea’s reactive process simulation integrates reaction kinetics, heat transfer, and fluid flow within a single engineering framework. This allows engineers to understand precisely how industrial systems behave under real operating conditions.
Our work is grounded in first-principles interpretation of chemical reaction kinetics, with particular emphasis on equipment-scale behaviour. As a chemical reaction consultant, we combine reaction stoichiometry, kinetics, thermodynamics, and transport phenomena with advanced simulation and process dynamics modelling to deliver engineering-grade predictions of performance, safety, and operating limits.
Realistic reaction behaviour, temperature, mixing and heat
We apply this integrated approach to reactors, thermal oxidisers, and treatment systems to accurately predict performance, efficiency, and safety before equipment is constructed or modified. Instead of depending on assumed or generic reaction models, we examine reaction kinetics in depth, analysing how reaction rates are influenced by temperature, mixing, residence time, and heat removal under realistic operating conditions.
By combining advanced CFD with reaction engineering analysis and chemical reaction modelling, we quantify how rapidly reactions proceed, how heat is generated or absorbed, and how these thermal effects interact with flow behaviour inside process vessels, delivering reliable predictions that de-risk design decisions.
Engineering-grade outcomes, confident reactor design and optimisation
Our focus is on engineering outcomes. We ensure process units achieve their intended conversion and energy balance by explicitly linking reaction kinetics, heat release or absorption, mixing, and residence time within the same analysis. This defines operating envelopes, thermal limits, and performance margins with confidence, reducing uncertainty in reactor sizing, heat removal strategy, and overall unit design.
When you engage jimmylea for reactive process simulation, you gain more than predictions, you get practical, buildable insights that support robust scale-up, de-risked modifications, and optimised operations in chemical, energy, resources, and water sectors.
For further information on the principles of chemical reaction engineering, visit the resources available from the Institution of Chemical Engineers (IChemE).
[1] REACTOR DESIGN, DIAGNOSIS AND OPTIMISATION
Residence time distribution (RTD) provides valuable insight into how fluid actually moves through a reactor. Using advanced simulation, we predicted the concentration-time response, C(t), from which we determined the residence time distribution function, E(t), and characterised the residence time behaviour of the reactor.
The analysis identified non-ideal flow behaviour, including short-circuiting, recirculation and dead zones, allowing us to diagnose the underlying hydrodynamic limitations affecting reactor performance. Then, we evaluated design modifications to mitigate these limitations and optimise the reactor geometry and operating conditions. The improved designs were assessed through further simulations and RTD analysis to quantify their effect on residence time.
This simulation-led approach enabled us to systematically diagnose, modify and optimise the reactor, providing a sound engineering basis for improving its overall performance.
[2] Continuous Stirred-Tank Reactor
The CSTR remains the benchmark for evaluating reaction kinetics and steady-state conversion. We model species balances, heat generation, and residence-time effects to optimise yield and prevent thermal runaway. Process dynamics simulations allow sensitivity studies on temperature, catalyst loading, and mixing intensity to predict reactor stability under various operating scenarios.
Chemical equation: CH3COOH + C2H5OH ⇌ CH3COOC2H5 + H2O
In this project, we used process dynamics simulation to predict the required mass of reactants, identify the limiting reactant and determine conversion rates, product yields and by-product formation under varying process conditions.
The results enabled an accurate assessment of reactor performance and provided clear design data for optimisation and scale-up.
[3] Thermal Oxidiser Unit
Thermal oxidisers destroy volatile organic compounds (VOCs) and hazardous gases through controlled high-temperature combustion. Using CFD, we simulated methane-fuelled oxidation at an 8% methane concentration by volume, which lies between its LEL and UEL, to analyse flow distribution, turbulence, combustion chemistry, and verifying destruction efficiency and emission compliance.
Chemical equation: CH₄ + 2O₂ → CO₂ + 2H₂O
The study incorporated coupled heat and mass transfer, reaction kinetics, finite-rate chemistry, and gas-phase thermodynamics to provide a rigorous and realistic assessment of the system’s performance. The analysis evaluated species mixing and predicted both intermediate gas species and flue gas composition, as well as flame behaviour, pressure drop, and temperature distribution within the combustion chamber. It assessed the effectiveness of injection and purge nozzles, verified flame stability, and predicted overall chamber performance.
[4] Leaching Reactor
In this project, CFD simulation with user-defined functions (UDFs) was employed to simulate the acid leaching of copper from oxide ores. The model captured how solid particles interacted with sulphuric acid under controlled hydrodynamic and reactive conditions inside the leaching reactor.
Chemical equation: CuO + H2SO4 → CuSO4 + H2O
Custom UDFs were developed to represent chemical kinetics, mass-transfer limitations, stoichiometry and temperature dependence, allowing the CFD solver to predict local reaction rates, reagent consumption and heat release.
The simulation results provided a detailed understanding of reaction progression, leach efficiency and thermal balance throughout the reactor. These insights supported scale-up design and ensured that the system achieved the desired copper extraction yield with stable and energy-efficient operation.
[5] Bioscrubber Treatment of Hydrogen Sulphide
Bioscrubbers remove contaminants such as hydrogen sulphide (H₂S) or ammonia from gas streams through a combination of absorption and biological oxidation. In this process, the contaminant gas is first absorbed into a circulating liquid phase, where microorganisms oxidise it to less harmful compounds. For H2S, the overall reaction can be represented as:
The simulation results predicted column loading limits, sulphur conversion efficiency and nutrient utilisation. These findings determined operating conditions that maximise H₂S removal whilst minimising energy consumption.
Reactive Process Simulation
At jimmylea, we combine chemical engineering expertise with advanced CFD and process simulation to model complex reactive systems under real operating conditions. Our simulations capture the interaction between chemical reactions, fluid flow, heat transfer and mass transfer within equipment such as reactors, oxidisers, scrubbers and other process units.
By integrating reaction kinetics, thermodynamics and transport phenomena into a single engineering framework, we predict conversion, yield, temperature profiles, species distribution and process performance before modifications are implemented or capital is committed.
Our analyses provide engineers with a deeper understanding of the factors governing process efficiency, product quality, thermal behaviour and operational reliability. This enables informed decisions during process development, optimisation, troubleshooting and scale-up.
Whether supporting new process designs, plant modifications or independent technical assessments, we deliver practical engineering insight that reduces technical risk and improves confidence in process performance across the chemical, energy, resources and water industries.