(6da) Combining Computational Chemistry and Advanced Characterization for Process Optimization and Intensification

Research Interests:

Computational chemistry is a versatile tool to understand underlying physical phenomena and to identify the extent of possible reaction pathways towards value-added products for chemical conversion. For instance, the information gathered from computational chemistry can be integrated into the design of a unit operation intensification framework which simultaneously carries out removal and conversion by applying process systems engineering (PSE) methods and tools. The combination of computational predictions of reactions with PSE concepts can be used to design new classes of intensified processes (i.e., catalytic reaction systems), which should then be validated through proof-of-concept demonstration at the laboratory scale. Advanced characterization methods can be used to validate that property predictions used in computational chemistry and to supplement the fundamental understandings.

Postdoctoral Supervision:

Seyed Soheil Mansouri and Martin P. Andersson, Chemical and Biochemical Engineering, Technical University of Denmark

PhD Dissertation:

"Surface characterization of activated chalcopyrite particles."

Under supervision of Anne Juul Damø, Martin P. Andersson, and Kim Dam-Johansen, Chemical and Biochemical Engineering, Technical University of Denmark

Research Experience:

My career path has been fairly diverse over the past years with a focus in the field of materials science and engineering. I began with a student project in the optimization of terahertz lasers, since my focus area at the time was optical materials. This helped my advancement during my master's research project in which I built an optical tweezers system in-house to study the physical response of DNA molecules in response to gene delivery carriers. Afterwards, I enjoyed working in R&D in a nanotech firm where I was able to bring my knowledge of characterization techniques to develop new products (self-healing composites, conducting polymers, and energetic materials), which I applied for funding from DoD and NASA SBIR's with my supervisors. When I returned to academia to pursue my PhD, I wanted to expand my toolkit by becoming familiar with computational methods, and I have been able to apply Density Functional Theory to gain an understanding of the fundamental physics at play in the extraction of copper from activated ores.

Teaching Interests:

During my PhD studies, I have TA-ed the undergraduate course, Process Design, where I shared half the workload of the class in helping with Pro/II tutorials and project assignments in the design of a cumene plant. Along with office hours, I have totaled over 200 teaching hours in this class. Additionally, I have mentored two undergraduate students and two master's students for their research projects, and I have trained other students in the use of the optical tweezers system that I had built. During my PhD, I have acted as the point of contact for advanced characterization in the chemical engineering department for tools such as SEM, TEM, and XPS.

Future Direction:

I believe there is still room for improvement in the interface of quantum mechanical calculation with experimentation. During my dissertation, I have come to understand how such tools can be used to describe observed phenomena, which are difficult to describe through characterization alone. Hydrometallurgical processing is one field which can benefit, as alternative processing methods are being presented to deal with the growing concerns about energy and environment. As a faculty member, I would like to continue applying computational chemistry in conjunction with characterization to gain fundamental understandings of the processes in order to then predict how they can be optimized. This is something that I was able to show during my PhD work, where I was able to determine (at the quantum level) the key structural and electrochemical changes that influenced the activation of copper-bearing mineral, chalcopyrite. With this knowledge, I was able to perform predictions of alternative activation schemes to my industrial collaborator.

Of course, these predictive tools can be used outside the scope of hydrometallurgy. Using my postdoctoral work as an example, PSE has much to gain by integrating computation chemistry in cases where experimental work is lacking in the identification of properties for novel chemicals or where experimentation can be costly (economically or temporally). Computational chemistry can be interfaced with PSE models to the application of intensification concepts, since it would be able to join reaction and separation into a single unit.

Volunteer Work:

PhD Association of DTU, board member

PhD Association Network of Denmark, board member

Selected Publications:

Karcz, Adam P., Anne Juul Damø, Jytte Boll Illerup, Sara Rocks, Kim Dam-Johansen, David Chaiko. “Electron microscope investigations of activated chalcopyrite particles via the FLSmidth® ROL process.” Journal of Materials Science 52, no. 20 (2017): 12044-12053.

Lee, Amy, Adam Karcz, Ryan Akman, Tai Zheng, Sara Kwon, Szu‐Ting Chou, Sarah Sucayan et al. "Direct Observation of Dynamic Mechanical Regulation of DNA Condensation by Environmental Stimuli." Angewandte Chemie 126, no. 40 (2014): 10807-10811.

Eberly, Daniel, Runqing Ou, Adam Karcz, and Ganesh Skandan. "Self-Healing Nanocomposites for Reusable Composite Cryotanks," NASA Tech Brief (2013).

Eberly, Daniel, Runqing Ou, Adam Karcz, Ganesh Skandan, Patrick Mather, and Erika Rodriguez. "Multi-Scale CNT-Based Reinforcing Polymer Matrix Composites for Lightweight Structures," NASA Tech Brief (2013).