(2ka) Molecular Simulation of Mechanical Effects of Adsorption in Gas and Liquid Phase

Research Interests

My unique expertise is a combination of modeling of chemical and mechanical processes in porous materials, with my skills including various computational techniques that cover both nano and macro scales. My current research focuses on porous materials and confined fluids, ranging from nanoporous adsorbents to geological materials. In doing so, I use various modeling methods to represent phenomena at the nanoscale: Monte Carlo simulations, molecular dynamics, and density functional theory. In chemical engineering, the sorption of fluids by porous materials is a broad and well-developed area of research. However, in recent years the mechanical effects related to fluid sorption have attracted much attention, since it is manifested in multiple phenomena such as breathing of metal-organic frameworks, swelling of coal upon carbon dioxide adsorption, change of permeation of zeolite membranes, etc. My main research goal, therefore, is to develop the theoretical framework and computational methods for modeling the mechanical effects of fluid sorption and to employ these methods to resolve current problems in the area, including capturing and sensing materials for greenhouse gasses and highly toxic chemical substances, such as organophosphorus compounds. Overall my goal for the future is to further contribute to solving the challenges humanity is facing: climate change, environmental pollution, and civilian security, with help of computational physics and chemistry.

Teaching Interests

At NJIT, I served as a Teaching Assistant for the undergraduate ChemE labs and a Thermodynamics course where I had the privilege to aid and interact with more than 200 students on the freshman to junior level. I was fortunate to have experience teaching in experimental labs (working with students on conducting experiments with chemical reactors) and helping with theoretical studies of thermodynamics, which in all greatly helped me to practice incorporation of different approaches in teaching techniques. My current main teaching interests are promoting research in computational modeling and simulation in engineering fields and building a bridge between academic research and important industrial applications. This also resonates with my personal view on education and scientific research as a powerful tool to influence and advance multiple aspects of our lives. As a teacher and a mentor in the future, I hope to promote among students flexibility and wide applicability of computational research in the field of chemical engineering, as well as a bigger view on the main challenges in the engineering disciplines, its potential, and its importance for society and humanity as a whole.