Hello!

• I am a computational researcher with interest in solving chemical engineering problems (with a focus on adsorption and separation) using molecular modeling and simulations, mathematical modeling, and machine learning and optimization.

Motivations

• Computers are quite an effective tools for studying various physical systems at certain conditions for properties/quantities of interest. Simulations and mathematical modeling (besides machine learning and other surrogating modeling methods) are amazing tools that helps us to conduct these experiments. Besides I like the elegance of mathematical models and the scalability and universality they provide.
• Computation-based predictions are a great support pillar to real-life experiments. Besides in many cases, experiments may have limitations such as challenges in creating a specific condition, synthesis of some rare material, scaling a method to large feature-space, or perhaps cost. For such cases, simulations or mathematical models can lead the way and fill the gap to guide investigations.

Professional Summary

• I am currently working as a postdoctoral research scholar at Ganesan Polymer Physics Lab at the University of Texas at Austin (under the supervision of Dr. Venkat Ganesan). My main project is development of differentiable molecular dynamics methods for gas separation using polymer membranes.

• My past research at University of Notre Dame (under the supervision of Dr. Yamil J. Colón) was focused on applying molecular simulations (monte carlo and molecular dynamics), machine learning, and theory to understand adsorption, selectivity, and other properties in nanoporous systems. I worked on various adsorption and sensing applications ranking from oxygen, nitrogen to hydrogen sulphide, water and other. I also worked on modeling multi-component adsorption and applied various theoretical models such as ideal adsorbed solution theory, real adsorbed solution theory etc.

• I have communicated my research work to a wide audience through speaking at conferences, publishing in journals, and of course many academic meetings.

• My expertise is in this order: molecular simulations, mechanistic modeling, machine learning models, mathematical modeling, and optimization, first-principle calculations of small molecules. For more details, I encourge to visit my research and publications page.

• Below I have tried to summarize some major research topics I have worked and related skills I gained: