Abstract
Computational screening methods have changed the way new materials and processes are discovered and designed. For adsorption-based gas separations and carbon capture, recent efforts have been directed toward the development of multiscale and performance-based screening workflows where we can go from the atomistic structure of an adsorbent to its equilibrium and transport properties at different scales, and eventually to its separation performance at the process level. The objective of this work is to review the current status of this new approach, discuss its potential and impact on the field of materials screening, and highlight the challenges that limit its application. We compile and introduce all the elements required for the development, implementation, and operation of multiscale workflows, hence providing a useful practical guide and a comprehensive source of reference to the scientific communities who work in this area. Our review includes information about available materials databases, state-of-the-art molecular simulation and process modeling tools, and a complete catalogue of data and parameters that are required at each stage of the multiscale screening. We thoroughly discuss the challenges associated with data availability, consistency of the models, and reproducibility of the data and, finally, propose new directions for the future of the field.
Highlights
Recent discoveries in material science and advances in computational chemistry are having a profound impact on the way we approach design and optimization of chemical processes, devices, and technologies.Traditionally, the workflow for the design of a process or a device would focus on a small number of materials available for experimentation and testing, as shown in the top panel of Figure 1
We note that this review deliberately focuses on postcombustion carbon capture using Pressure Swing Adsorption (PSA) and Vacuum Swing Adsorption (VSA) processes, the multiscale workflow developed for this purpose and the challenges associated with advancement of this approach will be similar for a wide range of other separations processes such as hydrogen separation, oxygen purification, air separation, and so on
A prominent example of such evaluation metrics is the separation performance parameter (SPP) by Braun et al.,[85] which was developed to represent the most important economic drivers for separation of CO2 from natural gas mixtures. It assumes equilibrium adsorption and desorption in the PSA, temperature swing adsorption (TSA), or PTSA processes in order to calculate the value of an objective function, which accounts for the amount of captured target gas (e.g., CH4), amount of adsorbent material used, and total energy required for the separation process.[85]
Summary
Improving Efficiency of Process Optimization for Comprehensive Screening of Materials Space 8.6.2. 9. Current Perspective and the Future Outlook 9.1. Roadblocks to the Industrial Application of New Materials for Carbon Capture 9.2.1. The Role of ML Methods Will Grow 9.3.3. Quality Data, Reproducibility of Results, and Consistency of Comparisons 9.3.4. Techno-economic Analysis and ScaleUp of the Process 9.3.5. The Ultimate Challenge in Postcombustion Carbon Capture Still Remains
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