(7gs) Integrated Modeling for Solutions in Carbon Management

Carbon management encompasses those technologies whereby carbon dioxide is prevented from release (carbon capture) removed from the atmosphere (carbon dioxide removal) and coupled to utilization or reliable storage. The advantage of an integrated approach to complex system modeling lies in the ability to simultaneously consider components from separate disciplines, such as material design and techno-economics. Expansion of model boundaries to include interdisciplinary constraints facilitates the engineering of solutions with greater precision than those produced in single-discipline or limited-discipline approaches. For example, advances in separation technologies typically focus on the lowering of energy and water intensity. However, considerations to regional air quality (humidity, contaminants), CO₂ source (purity, feasibility of waste-heat integration), scale, proximal reliable storage and utilization opportunities may produce a more accurate merit-order ranking of compatible technologies.

Research Experience:

My introduction to modeling came by way of a NASA fellowship involving in-situ resource utilization and the assessment of promoted-Ni and Fe surface analogs for the conversion of Martian CO₂. This project blossomed into a terrestrial examination of CH₄ selectivity in Fischer-Tropsch synthesis via density functional theory, both in cluster (Gaussian-type) and later periodic (plane-wave) calculations. This led to my involvement with the Clean Energy Conversions Laboratory (then at Stanford University, now with the Colorado School of Mines) which had also led some DFT investigations on Fe/Co Fischer-Tropsch processing. Though I began my career as a chemist, my experience has been largely rooted in engineering principles and approaches. I find it beneficial to have experience on “both sides”, as it allows me to approach problems from different vantage points. At Stanford, I worked with the Graduate School of Business to increase my understanding of the techno-economic factors associated with small and large-scale CCS deployment. Further, I have worked alongside experimentalists to bolster the functional understanding of materials at the molecular level. These collective projects have brought me experience in surface chemistry and catalysis, simulations, molecular modeling, geographic systems modeling, techno-economic modeling, high-performance computing and coding. More importantly, they have helped shape my desire to use these approaches symbiotically and have solidified the importance of collaborations within and outside of my field.

Teaching Interests:

In addition to my research, I have significant experience in teaching. I enjoyed early success as a graduate student, earning an annual TA teaching award (2011) and career TA teaching award (2014). As a result of this success, I was offered an opportunity to teach two undergraduate lectures as a graduate student: Physical Chemistry I (16 students) and Survey of Physical Chemistry (7 students). Since, I have been invited back as a part-time lecturer, and have been responsible for up to 300 students in a semester. Those duties included General Chemistry II (160 students), Preparatory Chemistry (200 students) and Physical Chemistry I and II (15 and 80 students, respectively). I have also mentored undergraduate and graduate students in research, which has led to publication in the Journal of Physical Chemistry C.

Future Direction:

As faculty, my vision is to continue to examine the more relevant and pressing barriers associated with carbon management. It is my opinion that in the absence of drastic changes in carbon policy, we must make detailed, localized, compelling cases that are not vulnerable to the terminal uniqueness which often befalls broader, generalized assessments. Specifically, I would like to define industry-specific solutions, which would consider the appropriate separation technology given exhaust conditions, process design, and regional considerations such as local CO₂ demand (current and feasible future), reliable storage opportunities, and land management (renewable energy potential, algae cultivation potential, etc.). The goal is to distill our available knowledge into a specific pathway for deployment, available to any region wishing to advance carbon management yet unsure of how to proceed.

I also recognize the need to remain flexible. In my early career, crude-oil prices drove interest in FT. Since, the price has dropped significantly, yet I have found new life in FT by way of carbon utilization and C1 chemical processing. I believe the diversity of my skillset makes me especially capable to accommodate such changes, though I firmly believe that research in carbon management is healthy and burgeoning, even in the face of current skepticism. I am excited to bring my approach to these problems, to collaborate with departmental and interdepartmental partners to strengthen these solutions, and – most of all – to make a contribution.

Selected Publications:

Psarras, P., Wilcox, J. Molecular Simulations of Nitrogen-Doped Hierarchical Carbon Adsorbents for Post-Combustion CO₂ Capture. Physical Chemistry Chemical Physics, 2016, DOI: 10.1039/C6CP05865E

Psarras, P. et al. Effect of water on the CO₂ adsorption capacity of amine-functionalized carbon sorbents. (invited, accepted, issue cover, Industrial Engineering and Chemistry Research, May, 2017 DOI: 10.1021/acs.iecr.6b05064) – This paper was identified by Session Chair William J. Koros (Georgia Institute of Technology, United States) as the Best Presentation from the session “Novel Material for Gas Separation, Storage & Utilization” from the 2016 ACS Fall Meeting in Philadelphia, PA.

He, J., To, J., Psarras, P. et al. Natural Gas Sweetening Using a Tunable Polyaniline-Based Porous Carbon with Ultrahigh Surface Area. Advanced Energy Materials, 1502491 (2016)

Psarras, P., Ball, D., Wilcox, J. Effect of Ag and Pd Promotion on CH₄ Selectivity in Fe(100) Fischer-Tropsch Catalysis Physical Chemistry Chemical Physics, 2017, DOI: 10.1039/C6CP07116C

Wilcox, J., Psarras, P., Liguori, Simona. Assessment of Reasonable Opportunities for Direct Air Capture. (invited, accepted, Environmental Research Letters, 12(6) 2017)

Psarras, P. et al. Slicing the Pie: How Big Could Carbon Dioxide Removal Be? WIREs Energy and Environment, (2017) (invited by associate editor, Mark Barteau, accepted) – this article has been selected for promotion on the Wiley/Wires science news site, http://www.advancedsciencenews.com