Predictive pore-scale modelling of chemical transport in technical porous media

Lead Research Organisation: Imperial College London
Department Name: Chemical Engineering

Abstract

This project aims at developing a so-called pore-network model to simulate chemical transport in industrial applications, such as reactors packed with sorbents or catalysts. 3D imagery of these technical solids will be used to recreate realistic pore-network geometries on which the model will be solved numerically. Simulations results will be evaluated against laboratory data and extended to estimate parameters that are difficult to measure experimentally. A novel ability to link local (pore) scale processes and the macroscopic scale (network) of the engineering application will provide the required insight for the rational design of materials and the chemical processes deploying them.

Publications

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Studentship Projects

Project Reference Relationship Related To Start End Student Name
EP/R513052/1 01/10/2018 30/09/2023
2618312 Studentship EP/R513052/1 01/10/2020 31/01/2025 Adam Ward
EP/T51780X/1 01/10/2020 30/09/2025
2618312 Studentship EP/T51780X/1 01/10/2020 31/01/2025 Adam Ward
 
Description We have developed state-of-the-art tools for the simulation and design of adsorption-based gas separations which significantly improve on the status-quo approaches in the literature. We have extensively applied these tools for the analysis of post-combustion carbon capture processes integrated into energy systems. Specifically, we have studied the design of a novel adsorption-based separation unit which combines multiple adsorbent materials into a single process unit via la layered fixed bed to enhance the separation of CO2 from flue gases. We have found through extensive rigorous process simulations and design that the use of this new process configuration can significantly reduce the energy requirement of the separation and hence make post-combustion carbon capture more efficient and cost effective.
Exploitation Route The adsorption process design tools developed in this work are intended to be publicly released at the end of the project. We envisage that they will be widely used both in the scientific community and perhaps industrially as a robust, efficient and flexible tool for the analysis of adsorption-based gas separations. We also envisage that the promising results which we have generated regarding the use of layered adsorption beds for post-combustion CO2 capture will generate significant further research into the behaviour and performance of this process configuration. We anticipate that this configuration will also be investigated for use in enhancing other gas separations in various applications, such as air separation and hydrogen purification.
Sectors Chemicals,Energy
 
Title Integrated uncertainty quantification and sensitivity analysis of adsorption isotherm models 
Description Bayesian inference is used to quantify the uncertainty in the predictions of an adsorption isotherm model which has been fitted to experimental measurements. An integrated global variance-based sensitivity analysis is used to quantify the sources of uncertainty in the model predictions and to indicate strategies to reduce those uncertainties. 
Type Of Material Improvements to research infrastructure 
Year Produced 2022 
Provided To Others? Yes  
Impact We used this tool as part of a publication in the journal Adsorption, where we showed that dynamic column breakthrough experiments which followed common good practice presented a large uncertainty in the associated fitted model predictions. We used the outputs of the integrated sensitivity analysis to identify that the largest source of experimental uncertainty was a poor parametrisation of the temperature dependence of the equilibrium state of the system. We used this information to inform a strategy for reducing the uncertainty by including more temperature dependent data for fitting of the adsorption isotherm model - which was a very effective strategy for improving the overall model robustness. 
URL https://data.hpc.imperial.ac.uk/resolve/?doi=10397
 
Title Simulation and design of adsorption-based separation processes 
Description A state-of-the-art numerical simulation and design package for adsorption-based separation processes. Adsorption column dynamics are solved using a finite volumes numerical scheme. Multi-objective optimisation for process design is conducted by coupling to a Bayesian optimisation algorithm. Further, there is an associated economic assessment package for performing industrial-scale calculations of the capital and operating costs of such processes. 
Type Of Material Improvements to research infrastructure 
Year Produced 2022 
Provided To Others? Yes  
Impact I developed and used the package for assessment of post-combustion CO2 capture from a coal fired power plant in a publication to the journal Industrial & Engineering Chemistry Research. The modelling and design package is also in widespread use throughout my entire research group for both the description of dynamic column breakthrough experiments and for industrial-scale process modelling in hydrogen purification (PSA) and direct air carbon capture (TVSA). 
URL https://pubs.acs.org/doi/full/10.1021/acs.iecr.2c02313
 
Description Flexibility assessment of adsorption-based carbon capture processes 
Organisation Imperial College London
Department Department of Chemical Engineering
Country United Kingdom 
Sector Academic/University 
PI Contribution I have performed process simulations for an adsorption-based post-combustion carbon capture unit. The results of these simulations have been used as an input to a process flexibility assessment by the wider team. I have provided my expertise in the interpretation of the results of the study. I have co-authored a conference paper on the results and we are in progress preparing a manuscript for a full Journal publication in Nature Communications Engineering.
Collaborator Contribution The collaborators have provided an existing code to carry out flexibility assessment of constrained chemical processes. They have applied this framework to the results of my process simulations, and provided their expertise in description of the key outputs. They have participated in the writing of both a conference paper and an in-progress Journal article on the results.
Impact We have submitted a conference paper to the 33rd European Symposium on Computer Aided Process Engineering titled "Embedding Flexibility to the Design of Pressure-Vacuum Swing Adsorption Processes for CO2 Capture". We are currently preparing a manuscript for submission to the journal Nature Communications Engineering titled "Design of flexible carbon capture processes by direct design space identification".
Start Year 2022