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Keywords: CO2 capture, gas separations, Chemical Engineering, Negative Emissions
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Date
Authors
Projects
Introduction to Machine Learning: A Practical Workshop This full-day workshop to introduce machine learning for materials discovery and analysis was organized and offered by several members of FES.
This workshop provided an overview of machine learning applied by UofA researchers at
Engineering and Chemistry departments. The introduction to the practical application included
data processing and preparation aspects, as well as creating and running machine-learning models
on free demo version software. Participants had an opportunity to learn step-by-step how to
handle the data, use the models, and interpret the results.
This workshop was offered twice, first on August 13, 2018 and second on August 16, 2018.T12-P01 University of Alberta Activity 2018-08-13 Anton Oliynyk, Lawrence Adutwum,
Mar, A. ,
" Ajay Ganesh
" ,
" Anjana Puliyanda
" ,
" Kaushik Sivaramakrishnan
" , Gokul Sai Subraveti, Kasturi Nagesh Pai,
Prasad, V. T12-P01 Machine Learning and Models: How we find optimal materials for Solar and CCS technologies Future Energy Systems hosted its first Interdisciplinary Lunch and Learn, Machine Learning and Models: How we find optimal materials for Solar and CCS technologies. The session brought together two research groups from different themes and faculties that had never previously had an opportunity to collaborate.T02-P02, T12-P01 University of Alberta Activity 2018-05-15 Anton Oliynyk, Alex Gzyl, Jan Poehls,
Mar, A. ,
Rajendran, A. , Gokul Sai Subraveti, Kasturi Nagesh Pai,
Prasad, V. T02-P02, T12-P01 Reduced-order modelling of Pressure-swing adsorption processes for Pre-combustion CO2 capture The threat of global warming and climate change is a major concern caused by the increase in atmospheric concentrations of greenhouse gases, mainly CO2 . Capturing CO2 from fossil-fuel based power plants is one of the means to mitigate anthropogenic CO2 emissions. Pre-combustion technology using solid adsorbents has emerged as a potential separation technique for capturing CO2 in fossil-fuel based Integrated Gasification Combined Cycle (IGCC) power plants. The design, optimization and integration of these processes is, however, complex because the processes are discrete and cyclic in nature. These processes depend on several operating conditions like times of each step, feed velocity, pressures etc. The current models that describe these processes are computationally expensive, thus, making optimization very challenging. These problems can be tackled by developing reduced-order models that significantly lowers the computational times. Further, incorporating these reduced-order models into system-level models would also simplify the computational complexities.
In the current study, reduced-order models are developed for different pressure-swing adsorption (PSA) processes. Suitable multivariate statistical analysis, such as causal analysis; multivariate regression etc. are performed based on simulation-generated data in order to understand how each input variable would impact the process outputs; and to find the set of input variables that best describe the behavior of process outputs, a key aspect towards developing reduced-order models. The PSA processes are required to meet certain regulatory targets for CO2 capture. Hence, classifier models are also developed to identify the set of operating conditions (input variables) for each process that would meet the required output targets. At the meeting, validation of reduced-order models against the detailed model and the results from statistical analysis will be presented.T02-P02 University of Alberta Activity 2018-10-29 T02-P02 Bridging molecular properties to systems level indicators for adsorbent based post-combustion carbon capture using machine learning Fossil fuels are an essential backbone of our existing energy infrastructure. Using fossil fuels sustainably would involve capturing and sequestering CO2 from large emitters. Existing capture technologies such as absorption are energy intensive and thus are not readily implemented. Adsorption processes which use solid sorbents have shown promise in capturing CO2 at high purities and recoveries at low energy consumptions.
Recent developments in material synthesis have made it possible to synthesize thousands of novel solid sorbents for adsorbent-based CO2 capture. Sorbent-based processes are cyclic in nature and hence challenging to simulate and optimize. They involve the solution of a stiff set of PDEs, and optimization of these nonlinear processes is a complex and time-consuming task. The key challenge is to identify solid sorbents, based on their thermodynamic properties, that can guarantee performance when used in a large-scale. In this project, thousands of novel adsorbents are filtered for the application of CO2 capture. The process-related data for the simulations of these materials are analyzed using statistical techniques such as principal component analysis (PCA) and appropriate machine learning models to find links between material properties and process performance. This study shows how system-level outputs such as energy consumption, productivity, purity, and recovery of a vacuum swing adsorption unit relate to molecular level material inputs such as isotherm properties. The results show important links that will help both material scientists and process design engineers bridge the existing gaps and to direct efforts to develop solid sorbents that have a higher probability of success.T02-P02 University of Alberta Activity 2018-10-31 Kasturi Nagesh Pai,
" Thomas Burns
" , Gokul Sai Subraveti,
" Sean Collins
" ,
Li, Z. ,
Prasad, V. ,
" Tom Woo
" ,
Rajendran, A. T02-P02 Evaluation of diamine-appended metal-organic frameworks for post-combustion CO2 capture by vacuum swing adsorption T02-P02 University of Alberta Publication 2019-01-01 Kasturi Nagesh Pai, Johan D Baboolal, David A Sharp,
Rajendran, A. T02-P02 Improving the performance of vacuum swing adsorption based CO2 capture under reduced recovery requirements T02-P02 University of Alberta Publication 2020-01-01 Rafael Teruo Maruyama, Kasturi Nagesh Pai, Sai Gokul Subraveti,
Rajendran, A. T02-P02 Experimentally validated machine learning frameworks for accelerated prediction of cyclic steady state and optimization of pressure swing adsorption processes T02-P02 University of Alberta Publication 2020-01-01 T02-P02 Prediction of MOF performance in Vacuum-Swing Adsorption systems for post-combustion CO2 capture based on integrated molecular simulation, process optimizations, and machine learning models T02-P02 University of Alberta Publication 2020-02-26 " Thomas Burns
" , Kasturi Nagesh Pai, Gokul Sai Subraveti, Sean P Collins,
" Mykhaylo Krykunov
" ,
Rajendran, A. , Tom K Woo
T02-P02 Large-scale Integrated Molecular Simulation and Process Optimization Screening of Metal Organic Frameworks for PostCombustion CO2 Capture T02-P02 University of Alberta Publication 2019-01-01 Thomas D Burns, Kasturi Nagesh Pai, Gokul Sai Subraveti, Sean P Collins,
Rajendran, A. , Tom K Woo
T02-P02 Generalized, Adsorbent-Agnostic, Artificial Neural Network Framework for Rapid Simulation, Optimization, and Adsorbent Screening of Adsorption Processes T02-P02 University of Alberta Publication 2020-01-01 T02-P02 Practically Achievable Process Performance Limits for Pressure-Vacuum Swing Adsorption-Based Postcombustion CO2 Capture T02-P02 University of Alberta Publication 2021-01-01 T02-P02 Artificial Neural Network-Based Surrogate Models for Rapid Simulation, Optimization of Pressure Swing Adsorption T02-P02 University of Alberta Activity 2020-11-20 T02-P02 Experimental validation of an adsorbent-agnostic artificial neural network (ANN ) framework for the design and optimization of cyclic adsorption processes T02-P02 University of Alberta Publication 2022-06-01 T02-P02 Practically Achievable Process Performance Limits for Pressure-Vacuum Swing Adsorption Based Post-Combustion CO2 Capture T02-P02 University of Alberta Publication 2021-11-09 T02-P02 Adsorbent Agnostic Machine-Assisted Adsorption Process Learning and Emulation (MAPLE) Framework T02-P02 University of Alberta Publication 2021-11-09 T02-P02 Unified Machine learning based design of adsorption separation processes T02-P02 Publication 2021-01-01 Kasturi Nagesh Pai
T02-P02 How Can (or Why Should) Process Engineering Aid the Screening and Discovery of Solid Sorbents for CO2 Capture? T02-P02 University of Alberta Publication 2023-08-22 T02-P02 Measurement of competitive CO2 and H2O adsorption on zeolite 13X for post-combustion CO2 capture T02-P02 University of Alberta Publication 2020-01-24 T02-P02 Analysis of a Batch Adsorber Analogue for Rapid Screening of Adsorbents for Postcombustion CO2 Capture A simplified proxy model based on a well-mixed batch adsorber for vacuum swing adsorption (VSA) based CO2
capture from dry postcombustion flue gas is presented. A graphical representation of the model output allows for the
rationalization of broad trends of process performance. The results of the simplified model are compared with a detailed VSA model that takes into account mass and heat transfer, column pressure drop, and column switching, in order to understand its potential and limitations. A new classification metric to identify whether an adsorbent can produce CO2 purity and recovery values that meet current U.S. Department of Energy (US-DOE) targets for postcombustion CO2 capture and to calculate the corresponding parasitic energy is developed. The model, which can be evaluated within a few seconds, showed a classification Matthew correlation coefficient of 0.76 compared to 0.39, the best offered by any traditional metric. The model was also able to predict the energy consumption within 15% accuracy of the detailed model for 83% of the adsorbents studied. The developed metric and the correlation are then used to screen the NIST/ARPA-E database to identify promising adsorbents for CO2 capture applications.T02-P02 University of Alberta Publication 2019-02-05 T02-P02 Experimental validation of multi-objective optimization techniques for design of vacuum swing adsorption processes T02-P02 University of Alberta Publication 2019-01-01 T02-P02 Process Optimization-Based Screening of Zeolites for Post-Combustion CO2 Capture by Vacuum Swing Adsorption T02-P02 University of Alberta Publication 2019-01-01 T02-P02 Machine Learning-Based Multiobjective Optimization of Pressure Swing Adsorption T02-P02 University of Alberta Publication 2019-01-01 T02-P02 Experimental Validation of PSA Optimization Techniques T02-P02 University of Alberta Publication 2019-01-01 T02-P02 Batch Adsorber Analogue Model Based Screening of Large Adsorbent Databases for Post-Combustion CO2 Capture T02-P02 University of Alberta Publication 2019-01-01 T02-P02 Techno-economic assessment of optimised vacuum swing adsorption for post-combustion CO2 capture from steam-methane reformer flue gas T02-P02 University of Alberta Publication 2021-01-01 Gokul Sai Subraveti, Simon Roussanaly, Rahul Anantharaman, Luca Riboldi,
Rajendran, A. T02-P02 Technoeconomic Assessment of Optimized Adsorption Processes for Post-Combustion CO2 Capture in Hydrogen Plants T02-P02 University of Alberta Activity 2020-11-17 Gokul Sai Subraveti,
" Simon Rousannaly
" ,
" Rahul Anantharaman
" ,
" Luca Riboldi
" ,
Rajendran, A. T02-P02 How much can novel solid sorbents reduce the cost of post-combustion [formula omitted] capture? A techno-economic investigation on the cost limits of pressure–vacuum swing adsorption T02-P02 University of Alberta Publication 2022-01-01 Gokul Sai Subraveti,
" Roussanaly, S.
" ,
" Ananntharaman, R.
" ,
" Riboldi, L.
" ,
Rajendran, A. T02-P02 Physics-Based Neural Networks for Simulation and Synthesis of Cyclic Adsorption Processes T02-P02 University of Alberta Publication 2022-03-01 T02-P02 Can a computer "learn" nonlinear chromatography?: Physics-based deep neural networks for simulation and optimization of chromatographic processes T02-P02 University of Alberta Publication 2022-06-01 T02-P02 Cost Limits of Pressure-Vacuum Swing Adsorption for Post-Combustion CO2 Capture T02-P02 University of Alberta Publication 2021-11-09 Gokul Sai Subraveti,
" Roussanaly, S.
" ,
" Ananntharaman, R.
" ,
" Riboldi, L.
" ,
Rajendran, A. T02-P02 Hybrid-AI Based Modelling of Pressure Swing Adsorption T02-P02 University of Alberta Publication 2021-11-09 T02-P02
