(7je) Fundamental Studies and Engineering Modeling of Industrially Relevant Systems | AIChE

(7je) Fundamental Studies and Engineering Modeling of Industrially Relevant Systems


Bala, A. M. - Presenter, Michigan State University

“Fundamental Studies and Engineering Modeling of Hydrogen Bonding”
Under the supervision of Carl T. Lira, Department of Chemical Engineering and Materials Science, Michigan State University


National Science Foundation (NSF) GOALI: Improved Association-based Models for Separations in the Bioeconomy


I have worked on a few different areas in my time as a researcher. My PhD project is inspired in part by collaborations with chemical engineers in industry who expressed a need for a flexible, robust thermodynamic model that can accurately represent associating systems they frequently struggle to model. To do this, I developed a general expression for the Wertheim association contribution to the activity coefficient (𝛾) which can be attached to any physical and combinatorial 𝛾-model. Currently, I am parameterizing the model by leveraging spectroscopic tools (including IR and NMR spectroscopy) informed by quantum and molecular mechanics (QM/MM) simulations to capture the effects of hydrogen bonding at a microscopic level. Using a novel quantum calculation technique for hydrogen bonded clusters, I was able to decipher where different types of hydrogen bonds appear in IR spectra using QM simulations and prove that monomers and end groups with free hydrogen atoms (‘beta’ bonds) overlap significantly. This work has allowed me to develop my skills in experimental design, MATLAB coding, simulation (using several software packages) and Linux scripting. Upon completion of my PhD degree, I aim to completely execute and combine findings of the three legs of the project and deliver an AspenPlus user model to be utilized by our industrial colleagues and the broader engineering community.

As an undergraduate, I studied the effects of microwave-enhanced degradation of phenol (a common byproduct of industrial processes and component of their resultant waste streams) in the presence of nickel loaded zinc oxide nanocatalysts. Through this project, I learned how to design reaction experiments, uncovered the dominant reaction pathways under several conditions and authored the first of my research publications.

In addition to disciplinary research, I have also designed and implemented a research project in engineering education. I developed and implemented a collaborative in-class module on energy changes during phase transitions in a junior-level chemical engineering thermodynamics class to determine whether active learning can improve students’ grades on an assessment of the topic compared to traditional lecturing. The intervention lead to over 30% more correct responses in the assessment.


I am passionate about understanding how people learn. For this reason, I applied for and was accepted into the Future Academic Scholars in Teaching (FAST) fellowship at MSU where I conducted a teaching-as-research project (see Research Experience for more information) and interacted frequently with a diverse learning community. My rewarding experience as a fellow lead me to accept the position of FAST committee graduate leader for the 2017-2018 academic year. In this role, I am leading biweekly discussion sessions on teaching, learning and assessment and supporting fellows as they define and conduct their own education projects in a range of STEM fields. Additionally, I am currently in the process of obtaining certification of college teaching in engineering from Michigan State University.

My teaching experiences also include serving as the teaching assistant (TA) for two courses (CHE311-Fluid Flow and Heat Transfer and CHE321-Chemical Engineering Thermodynamics) where my responsibilities included leading recitations, holding office hours and grading assessments. To better understand the theories that underlie effective teaching and learning, I took a course on the ‘Fundamentals of Engineering Education’. This was instrumental in familiarizing me with pedagogical vocabulary and concepts.

I have also had several opportunities to serve as a mentor to chemical engineering undergraduate students outside the classroom. A particularly enlightening experience for me has been mentoring an undergraduate student for the last two years as he navigates various aspects of my research project. His work has ranged from experimental data collection and analysis to writing codes to process large amounts of data from molecular simulations.

Research Interests:

The design and optimization of separation processes in the chemical industry requires the utilization of accurate thermodynamic models. These allow engineers to predict solution properties under a variety of conditions. However, when models are deficient, more time and capital must be invested in pilot plant experiments, increasing the costs associated with separation processes. This issue is encountered frequently in many chemical industries. As a result, the development of robust models has therefore become an active area of research, generating a significant number of equations of state and activity coefficient models of varying accuracy and applicability. In my doctoral research, I approached this area by improving the representation of hydrogen bonding between molecules in liquid mixtures (see Research Experience). In the future, I would like to continue focusing on applied thermodynamics, specifically aimed at solving problem encountered in industry by deriving molecular insight from ab initio calculations. I will begin by extending the ideas and methods developed during my PhD to solid-liquid systems to better represent interactions occurring on catalyst and membrane surfaces.

Additionally, I aim to continue doing pedagogical research in chemical engineering. I am interested in developing a database of modules designed according to established principles of backward design and collaborative learning on important concepts within the discipline, including the Navier-Stokes equation, material balances and process control fundamentals. These units will be designed to be relatively short (1-3 class periods) to encourage faculty participation and require students to undergo authentic tasks representative of those they would carry out in industry. Educational research has indicated that these types of sessions boost student performance on assessments and help instructors identify common misconceptions.

Teaching Interests:

I have experience teaching and assessing courses on thermodynamics, fluid flow and heat transfer. While I am comfortable teaching these courses at both the undergraduate and graduate level, I am also interested in teaching several other areas such as reactions and separations. Through my various teaching experiences, I have recognized the importance of creating a learning environment based on active learning principles and therefore aim to do this in my own classroom.


  • Bala, Aseel M., Liu, R., Neuroth, G., Mathias, P. M., Patel, N. C., Frank, T. C., Vu, D. T., Cheluget, E.L. and Lira, C. T., “Applications of a Wertheim association activity coefficient model”, In Progress
  • Bala, Aseel M., Killian, W. G., Storer, J. A., Killian W., Jackson, J. E. and Lira, C. T., “Integration of quantum calculations and spectroscopy for Wertheim alcohol association”, In Progress
  • Bala, Aseel M. and Lira, C. T., “Relation of Wertheim association constants to concentration-based equilibrium constants for mixtures with chain-forming components”, Fluid Phase Equilibria, 430, pg. 47-56 (2016)
  • Bala Ahmed, A., Jibril, B., Danwittayakul and S., Dutta, J., “Microwave-enhanced degradation of phenol over Ni-loaded ZnO nanorods catalyst”, Applied Catalysis B: Environmental, 156-157, pgs. 456-465 (2014)