Examine assumptions, governing mechanisms, equations, reproducibility, validation boundaries and open scientific questions.
Scientific methods · Modelling hierarchy · Reproducible resources
Research Methods, Modelling and Reproducible Engineering Tools
Selected methods, computational environments and public technical resources connecting applied physical chemistry, chemical kinetics, reactor modelling, CFD, thermochemical conversion, process development, experimental validation, pilot systems and industrial decision support.
How to use this page
One technical foundation serving different levels of decision
The same scientific resource can have different value for a researcher, engineer, manager or student. The purpose is therefore to present methods with enough technical depth for specialists while keeping their assumptions, maturity and practical relevance understandable to broader audiences.
Connect chemistry and transport phenomena to reactor behaviour, equipment performance, pilot configuration and scale-up risk.
Identify which evidence is decision-ready, which uncertainties remain and what development work is justified next.
Follow the progression from a technical question through modelling and validation to a defensible practical conclusion.
Research and engineering themes
From molecular mechanisms to process and technology decisions
The work connects physical and chemical phenomena across molecular, reactor, equipment and process scales. The objective is not maximum model complexity, but the level of scientific detail required to answer the decision reliably.
Chemical Kinetics and Reactive Systems
- Detailed and reduced reaction mechanisms
- Ignition, oxidation and fuel-conversion chemistry
- Reaction-rate, flux and pathway analysis
- Sensitivity and kinetic-control analysis
- Mechanism reduction and adaptive chemistry
- Combustion emissions and nanoparticle inception
Reactor, Flow and Multiscale Modelling
- Zero- to three-dimensional modelling
- Homogeneous and heterogeneous reactors
- Reactive-flow computational fluid dynamics
- Turbulence–chemistry interaction
- Heat, mass and species transport
- Residence-time and mixing effects
Thermochemical and Sustainable Processes
- Pyrolysis and gasification
- Reforming and syngas production
- Biomass, residues and alternative feedstocks
- Biochar and carbon-management screening
- Waste-to-X and chemical recycling
- Energy and resource integration
Process Development, Validation and Scale-Up
- Technical feasibility and claims assessment
- Experimental and pilot-programme planning
- Reaction–transport regime diagnosis
- Process intensification
- Operability, control and scale-up risk
- Technology and R&D decision support
Fit-for-purpose modelling
The appropriate model depends on the decision, not on complexity alone
A reliable development programme often moves through several modelling levels. Increasing detail is justified only when it resolves a material uncertainty, changes a decision or provides evidence that cannot be obtained more simply.
Balances and screening calculations
Establish orders of magnitude, thermodynamic limits, material and energy balances, plausible operating windows and immediate feasibility constraints.
Kinetic and mechanistic models
Resolve reaction pathways, controlling species, time scales, sensitivities, competing chemistry and intrinsic conversion behaviour.
Reactor and CFD models
Couple chemistry with residence time, mixing, transport, heat transfer, phase behaviour and equipment-scale flow structures.
Pilot and scale-up interpretation
Test representative operation, validate model assumptions and address operability, control, materials, safety, reliability and industrial transfer.
Methods and computational environments
Complementary tools selected according to the technical problem
Commercial software, open-source platforms and custom scientific programs are selected according to the required chemistry, physics, modelling resolution, uncertainty and available validation evidence.
CFD and Reactive Flow
- ANSYS Fluent
- OpenFOAM
- Combustion and reactive-flow modelling
- Species and energy transport
- Heat transfer
- Multiphase systems
Chemical Kinetics
- CHEMKIN
- Cantera
- Detailed and reduced mechanisms
- Reactor networks
- Sensitivity and pathway analysis
- Mechanism reduction
Scientific Computing
- Python
- Fortran
- MATLAB
- C/C++
- Jupyter Notebook
- Data analysis and visualization
Engineering Analysis
- Thermodynamics
- Reaction engineering
- Heat and mass transfer
- Process calculations
- Validation and optimization
- Scale-up and technology assessment
Public technical repositories
Reproducible resources with explicit maturity boundaries
The repositories below serve different purposes. Tested screening calculations, engineering diagnostic frameworks, reconstructed research models and scientific hypotheses are not presented as equivalent forms of evidence.
Desulfurization Reaction–Transport Regimes
A structured framework for distinguishing kinetic, mass-transfer, diffusion, adsorption, hydrodynamic and downstream-separation limitations in sulfur-removal processes.
AOP Kinetic Process Framework
Matrix-aware Python calculations for hydroxyl-radical scavenging, radical utilization, apparent kinetics, treatment time and selected process indicators.
Biochar and Biomass Process Modeling
Cantera-based screening calculations, curated sensitivity cases and model-consistency documentation for biomass conversion, biochar, syngas and heat production.
NDMS Nanoparticle Inception
An executable conceptual closure investigating the competition between reversible precursor association, dissociation, non-stabilizing loss and particle stabilization.
Development workflow
A structured path from technical question to implementation
The workflow connects scientific formulation with evidence, engineering interpretation and practical implementation rather than treating modelling as an isolated activity.
Establish the system, feed, products, constraints, uncertainties and decision objective.
Identify the governing chemistry, transport, thermodynamics and process interactions.
Select a transparent screening model, detailed kinetics, reactor simulation or CFD according to the decision need.
Compare with measurements, literature, benchmarks, balances and predefined acceptance criteria.
Connect the evidence to pilot configuration, scale-up, risk, operability and industrial decisions.
Controlled research-development programme
Kinetic Intelligence
Historical work on reaction rates, sensitivity, chemical reaction networks, mechanism reduction and dynamic adaptive chemistry is being re-derived and reconstructed as a modern Python and Cantera framework.
The internal package contains tested mathematical and software foundations. Full Cantera combustion benchmarks, real-mechanism state-transfer checks and reproducible performance evaluation remain required validation gates before public release.
Current maturity: research reconstruction. The framework is not
presented as validated public software, an industrial predictive
product or evidence of demonstrated computational speed-up.
Planned technical modules
- Mechanism audit and provenance
- Scenario and reactor-case management
- Reaction-rate and flux analysis
- Sensitivity and kinetic-control diagnostics
- Chemical reaction-network analysis
- Static and adaptive mechanism reduction
- Conservative state projection
- Validation and applicability reporting
Evidence, software and provenance policy
Public release follows technical and rights review
Archived materials are not uploaded automatically. Scientific value, software integrity, ownership, confidentiality and legal suitability are reviewed before public use.
Technical integrity
Equations, assumptions, units, balances, numerical methods and validation status are reviewed before results are described as reproducible, predictive or suitable for engineering use.
Authorship and licensing
Historical codes, mechanisms, figures and documents are screened for authorship, ownership, licence conditions and third-party reuse restrictions.
Confidentiality
Employer, client and project information is excluded unless it is already public, non-confidential, rights-cleared and appropriate for professional reuse.
This page presents scientific methods, modelling environments and public technical evidence. It supports the wider professional profile without converting unfinished research into marketing claims.
A separate client-facing consulting platform may later translate selected, rights-cleared and sufficiently validated capabilities into defined services, deliverables and engagement models without duplicating the technical resources published here.
Relevant scientific, engineering and professional discussions can be initiated through the Professional Engagement section.