Start
Jan 16, 2019 - 16:30
End
Jan 16, 2019 - 17:30
Venue
Room No. 240 first floor next to Chem. Engg. deptl. office
Event Type
Speaker
Mayank Agrawal Georgia Tech USA
Title
Advancements in Computational Methods to Study Adsorption in Nanoporous Materials
Abstract: Metal-organic frameworks (MOFs) have shown great potential for applications such as gas storage and adsorptive separation because of their extraordinary degree of diversity in both organic and inorganic parts high surface area and high porosity. Computational tools have been proven to be very effective to study a large set of such materials to identify promising structures for a certain application or to study a certain structure in detail. However in these applications flexibility in these nanoporous materials plays a critical role to tune material performance. In this work we use computational methods to explore the effect of adsorption induced framework flexibility on its adsorption properties. For studies we select a set of 100 MOFs including HKUST-1 IRMOF-1 IRMOF-10 and MIL-47 which range from rigid frameworks to very flexible frameworks reported in literature. To obtain systematic insights into the adsorption induced flexibility on framework’s properties we develop a methodology combining ab-initio and molecular simulations that captures the framework dynamics at both low and high loadings of adsorbates to predict selectivity. We have applied these methods to a range of adsorbates of industrially relevant mixtures for separations which includes CH4 CO2 ethane ethene propane propene butane krypton and xenon. We conclude that flexible simulations can be critical to correctly model adsorption in these systems.Bio: Mayank Agrawal is a doctoral student in Chemical Engineering at Georgia Institute of Technology Atlanta in USA since January 2015. He is working under the guidance of Dr. David Sholl for his thesis on ab-initio and molecular simulations to study adsorption in nanoporous materials. Prior to Georgia Tech he earned a bachelor and a master’s degree (dual degree) in Chemical Engineering from Indian Institute of Technology (IIT) Delhi in 2014. Mayank was born in a town named Kaman in district Bharatpur Rajasthan and is currently living in Atlanta pursuing his Ph.D. degree.