Virtual Screening of Porous Materials for Energy and Environmental Applications

Dr Gopalsamy Karuppasamy1, Dr Ravichandar Babarao2

1Rmit University, Melbourne, Australia, 2Rmit University, Melbourne, Australia


Porous materials especially, metal-organic frameworks (MOFs) have emerged as a special class of hybrid nanoporous materials. The variation of metal oxides and the vast choice of controllable organic linkers allow the pore size, volume and functionality of MOFs to be tailored in a rational manner for designable architectures. MOFs thus provide a wealth of opportunities for engineering new functional materials and are considered as versatile candidates for storage, separation, sensing, catalysis, drug delivery and other important applications. With ever-growing computational resources and advance in mathematical techniques, molecular simulations have become an indispensable tool for materials characterization, screening and design. At a molecular level, simulations can provide microscopic insights from the bottom-up and establish structure-function relationships. This presentation will highlight on how molecular modelling can a powerful tool in intelligent design of new smart porous materials for diverse application including on-board storage of clean gaseous fuels, CO2 capture, hydrocarbon separation and drug delivery.


I am Dr. k. Gopalsamy working with Dr. Ravichandar Babarao as a Research Assistant at RMIT University. I received my Ph.D. in 2016 from CSIR-Central Leather Research Institute, India under the guidance of Dr. V. Subramanian. Then I joined Prof. Jerome Delhommelle group at University of North Dakota, USA, as a postdoctoral research fellow. Later I joined Indian Institute of Science Education and Research Tirupati as a SERB-National Postdoc fellow with Dr. Raghunath O. Ramabhadran. My research interests include the rational design and development of porous materials (Metal-Organic Frameworks, Covalent Organic Frameworks, etc.) for gas storage and separation using various computational techniques.


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