Advanced Chemical Process Modeling

About the project

Project Description: 1. Initial scope of work The selected consultant will be expected to: 1.1. Review available experimental data and operating information following NDA execution. 1.2. Develop a transient process model incorporating: • Gas uptake or transfer into the proprietary material • Heat generation during the process • Heat removal through the vessel wall, cooling jacket, internal coil, or other cooling system • Changes in temperature, pressure, gas concentration, and material condition over time • Effects of gas flow rate, mixing speed, particle size, initial temperature, and reactor scale 1.3. Recommend an appropriate thermodynamic, kinetic, and transport modeling approach for a process involving gas contact with a solid material and a progressive change in material properties. 1.4. Identify potential rate-limiting mechanisms, including: • Gas-phase mass transfer • Internal diffusion • Heat removal • Particle agglomeration • Mixing limitations • Changes in viscosity and material flow behavior 1.5. Perform preliminary engineering calculations for: • Gas feed-rate limitations • Peak heat-generation rate • Cooling duty and heat-transfer area • Mixer power and torque • Processing time • Vessel pressure and headspace behavior • Preliminary reactor scale-up 1.6. Recommend an appropriate approach for a subsequent three-dimensional CFD, multiphase CFD, or CFD–DEM model. 1.7. Explain how the changing physical properties and material state could be represented within the simulation. 2. Expected deliverables • Documented modeling methodology, governing equations, assumptions, and limitations. • Editable model files and source code. • Parameter-estimation and model-calibration approach. • Transient results for temperature, pressure, gas uptake, heat generation, and process progression. • Sensitivity analysis for major operating and physical parameters. • Preliminary cooling, mixing, and scale-up calculations. • Identification of additional experiments needed for model validation. • Recommended roadmap for detailed three-dimensional simulation. • Final technical report and presentation of results. 3. Required experience The consultant should have demonstrated experience in several of the following areas: • Chemical reactor modeling • Reactive or nonreactive multiphase flow • Gas–solid and gas–liquid mass transfer • Exothermic process modeling • Heat-transfer system design • Mixing and agitation • Changing-viscosity or phase-transition systems • Process scale-up • CFD or CFD–DEM • Experimental model calibration and validation Experience with COMSOL, ANSYS Fluent, OpenFOAM, Rocky DEM, Barracuda, Aspen Plus, MATLAB, Python, or equivalent software is desirable. Applicants should describe: • Relevant previous projects • Proposed modeling methodology • Recommended software • Required input data • Estimated schedule and cost • Examples of experimentally validated reactor or multiphase models All confidential technical information will be provided only after an NDA is signed. All models, calculations, source files, reports, and project results must remain confidential and become the property of AmHyTech company upon completion and payment.

Skills required