Molecular simulation Research laboratory

The macromolecular modeling and simulation lab located in HSB-152 in the ground floor was set up by Professor Upendra Natarajan in 2007. The lab is managed and used by the students and scholars of Natarajan research group. The aim of the lab is to do cutting edge research in fundamental aspects of engineering sciences, materials and physical chemistry of polymeric systems, hybrid materials, colloidal solutions, and soft materials. The role of quantum chemistry and structural chemistry becomes very important in our efforts. The overarching goals of the lab and of the group’s research is to strive to do research for providing new understanding at the molecular and meso-scale towards predictive design of materials at the bulk scale. We attempt to do this by using simulation and theoretical methods from the atomic to the micro- scale. The methods used cover classical and quantum approaches based on statistical mechanics and density functional theory, with main focus on atomistic modeling. The group is also focusing on complimentary collaborations that would lead to long-term advancement in knowledge. We also run an advanced course on computational application of statistical mechanics lab which supplements the theoretical courses on molecular theory and molecular thermodynamics of matter taught by Prof. Natarajan.

Faculty Member

Dr. Upendra Natarajan

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