(2ax) Multiscale Molecular Modeling in Porous Materials: A Comprehensive Approach Towards Accurate Predictions and Real Applications

The pursuit of designing porous materials, capable of capturing, storing, and transforming various chemical species, has long engaged the chemical engineering community. Promising materials such as zeolites, metal-organic frameworks, and covalent organic frameworks have demonstrated potential in a range of applications, including carbon capture, water harvesting, and catalysis. Over the past two decades, molecular modeling has emerged as an indispensable tool in the design and analysis of porous materials.

Existing simulation workflows, while effective, may occasionally overlook specific attributes intrinsic to porous materials, thereby introducing potential biases to the outcomes. Within the scope of my independent research proposal, I intend to utilize a range of multiscale molecular modeling techniques, such as Monte Carlo, molecular dynamics, and density functional theory. Through these techniques, I aim to predict the properties of both synthesized and hypothetical materials with precision. The ultimate goal is to discover materials that can effectively contribute to addressing pressing environmental issues. The principal components of my work encompass:

(i) Establishing transferable workflows for high-throughput simulations, ensuring the accuracy, reproducibility, and experimental relevance of results. This will involve refining techniques for preparing structures for simulations, examining existing interaction models, and potentially refining them to predict the behavior of adsorbed phases more accurately.

(ii) Focusing particularly on the impact of flexibility in nanoporous materials. Currently, adsorption simulations in nanoporous materials typically assume framework rigidity. Numerous works (including those coauthored by me) have shown that this is not always the best approach, since changes in the structure are very common and may include such phenomena and mechanisms as structural phase transition, swelling, and moves of the simple functional groups. Given that these changes have been proven to significantly influence adsorption simulation results (especially with polar adsorbates), they need to be considered within the simulation workflow. To this end, I plan to develop a generic workflow utilizing DFT, Monte Carlo, and machine learning methods. This will pave the way for future screening studies aimed at discovering novel materials for crucial applications such as water harvesting or carbon capture.

(iii) Leveraging these refined methodologies to explore the adsorption characteristics of environmentally significant species in emerging nanoporous materials, particularly in novel porous macrocycles.

This work will be actively validated through close collaboration with existing and potential experimental partners, ensuring an iterative process between theoretical prediction and experimental validation. This symbiotic approach will ground the research in practical reality while addressing and solving real-world challenges.

Research Experience

Throughout my academic career, I have dedicated my research efforts to understanding and optimizing the properties of porous materials. A significant portion of my research has focused on exploring molecular modeling techniques, particularly density functional theory and Monte Carlo methods to predict properties of synthesized and hypothetical nanoporous materials.

My research endeavors have been primarily directed towards the accurate prediction of metal-organic frameworks structures and exploring the profound impact of their flexibility on adsorption properties. This exploration has involved the detailed analysis of osmotic potential and low-frequency phonon modes analysis to further comprehend how gas adsorption can induce structural transitions and deformations in these materials. Moreover, I performed computational characterization of experimental isotherms in defective MOFs, enriching the understanding of their structural responsiveness to adsorption. Taking a step further from the classical definition of physisorption, my research also scrutinized the nature of adsorbate-adsorbent interactions between metal-organic frameworks and polar molecules (water, CO_2­). Employing high-throughput computational simulations, I have evaluated the performance of MOFs in various real-world applications, such as biogas separation and adsorption cooling. This balance between a fundamental understanding of material properties and their practical applications has consistently characterized my research, enriching the study and application of porous materials by introducing novel perspectives and methodologies.

Cumulatively, my research activities, documented in 22 peer-reviewed publications, underscore my dedication to understanding the complexity of porous materials at a molecular level, and my commitment to using this knowledge to address pressing environmental challenges. My studies have laid a strong foundation for my future research endeavors, which will focus on further refining simulation methodologies and exploring the potential of both known and hypothetical materials. I am confident that my research will continue to contribute significantly to our understanding and manipulation of porous materials, aiding in solving pressing societal problems such as climate change.

Selected Awards and Fellowships:

Scholarship of the Polish Minister of Education and Science for Outstanding Young Scientists, awarded by the Ministry of Education and Science, Poland (2021)

ETIUDIA Fellowship for the implementation of a scientific internship in a foreign research center (Research institution: Department of Chemical and Biochemical Engineering, Rutgers University, NJ, USA), awarded by National Science Center, Poland (2018)

Bekker Postdoctoral Fellowship (Research institution: Department of Chemical and Biological Engineering, Northwestern University, IL, USA), awarded by National Agency of Academic Exchange, Poland (2022)

Selected Publications (23 total, 5 first author):

1. Formalik, B. Mazur, M. Fischer, L. Firlej, B. Kuchta, Phonons and Adsorption-Induced Deformations in ZIFs: Is It Really a Gate Opening?, J. Chem. Phys. C 125, (2021), 7999-8005.
2. Formalik, A. V. Neimark, J. Rogacka, L. Filrej, B. Kuchta, Pore Opening and Breathing Transitions in Metal-Organic Frameworks: Coupling g Adsorption and Deformation, J. Colloid Interface Sci. 578 (2020) 77-88.
3. Formalik, M. Fischer, J. Rogacka, L. Firlej, B. Kuchta, Effect of low-frequency phonons on structural properties of ZIFs with SOD topology, Microporous Mesoporous Mater. (2018).
4. Formalik, M. Fischer, J. Rogacka, L. Firlej, B. Kuchta, Benchmarking of GGA density functionals for modeling structures of nanoporous, rigid and flexible MOFs, J. Chem. Phys. 149 (2018) 064110.
5. Iacomi, F. Formalik, J. Marreiros, J. Shang, J. Rogacka, A. Mohmeyer, P. Behrens, R. Ameloot, B. Kuchta, P. L. Llewellyn, Role of structural defects in the adsorption and separation of C3 hydrocarbons in Zr-fumarate-MOF (MOF-801), Chem. Mater. 31 (2019) 8413-8423.
6. M. Rayder, F. Formalik, S. M. Vornholt, H. Frank, S. Lee, M. Alzayer, Z. Chen, D. Sengupta, T. Islamoglu, F. Paesani, K. W. Chapman, R. Q. Snurr, O. K. Farha, Unveiling Unexpected Modulator-CO2 Dynamics within a Zirconium Metal–Organic Framework, J. Am. Chem. Soc. 145 (2023) 11195-11205

Teaching Statement

My teaching philosophy is centered around the concept of "education for impact". Rooted in my diverse academic background – transitioning from physics to chemical engineering – I believe teaching goes beyond imparting knowledge; it's about equipping students with the skills to make substantial contributions in their respective fields. This multi-disciplinary approach enables me to guide students in leveraging various methodologies to tackle complex engineering problems.

Throughout my 6-year work as a teaching assistant and assistant professor in Poland, I taught diverse courses, covering topics in molecular modeling, numerical methods, physics, and chemical engineering. The diversity of these courses has not only broadened my understanding but also motivated me to present complex ideas in a way that engages students with varying backgrounds and interests.

During my postdoctoral work in the USA, I had the opportunity to deepen my teaching skills and broaden my academic perspective as a guest lecturer in the Analysis of Chemical Process Systems course. I have been fortunate to mentor both undergraduate and graduate students throughout my academic journey. These interactions have made it clear to me that adaptive teaching is crucial, as each student possesses unique strengths, weaknesses, and learning styles. Consequently, my teaching philosophy emphasizes flexibility and tailored instruction to meet individual needs.

My teaching expertise spans thermodynamics, heat and mass transfer, and numerical methods in chemical engineering. Reflecting on my research interests, I aim to develop a new course addressing the application of molecular modeling in solving modern societal challenges.