In today’s blog post, I want to reflect on my journey toward becoming a practitioner of molecular modeling and simulations. My very first exposure to computer simulations in solving engineering problems was attending a Computational Fluid Dynamics (CFD) workshop during my sophomore year. The workshop was funded by the TEQIP program from the Government of India, and I came across the flyer in my dorm’s notice board a couple of days before it was scheduled for.

Usage of computers and the Internet had already started to positively impact our day-to-day lives around that time, from being able to avoid long queues in booking train tickets to ordering books online, and this experience was no different. The profound insights that CFD simulations offered for a simple flow in a pipe system far exceeded what I had learned in a transport course shortly before that semester. In particular, various different contour plots were just a dropdown option away in ANSYS Fluent. A vivid memory that remains with me was being able to sketch geometries neatly in Ansys Design Modeler using tricks to ensure straight lines and neat joints, something I greatly struggled with in my Engineering Drawing course a semester before. Of course, later, I would learn more specialized engineering drawing tools like AutoCAD and, more importantly, understand that the learning outcomes from that ED course were far from obsolete. Nonetheless, this experience clearly sparked my interest in computational tools and their applications in solving engineering problems.

I pursued computational courses with increased enthusiasm for the rest of my undergraduate program. I enjoyed coding assignments and also chose to work on MATLAB’s Image Processing Toolbox for my undergraduate project. This led me to a master’s program, where I embarked on a CFD-based project focusing on fluid flow modeling in microchannels. Delving into literature and receiving feedback during biannual project reviews, I realized that CFD analysis alone wouldn’t suffice to answer the questions I was after. Those questions required kinetic and thermodynamic modeling alongside fluid dynamics for experimental validation. With limited time in my master’s program, I couldn’t explore the chemistry aspects further. A more natural alignment with my interests hence was molecular modeling.

A few months and numerous graduate school applications later, I began working with Prof. Sapna Sarupria on a project involving molecular simulations of seawater desalination membranes. My current work involves simulating fouling mechanisms in polyamide membranes, a widely used commercial membrane material for water filters. An improved understanding of fouling mechanisms would eventually help develop filters with a longer lifespan. In another project, I am studying ion transport within sub-nanometer membrane pores of polyamide, aiming to enhance our understanding of ion selectivity.

While I’m still exploring the advances in molecular simulations and facing challenges in implementing advanced methods, I thoroughly enjoy this work. I’m enthusiastic about tackling challenging problems at the convergence of material science, biophysics, and machine learning. Unless, of course, I find myself writing another blog post about a shift to a different field!