Start
Oct 12, 2017 - 17:00
End
Oct 12, 2017 - 18:00
Venue
Room 118 Chemical Engg Dept
Event Type
Speaker
Dr. Foram Thakkar Shell
Title
Molecular Modelling in Oil & Gas Industry
Abstract: Modern industrial chemical activities depend on computational technologies. The information supporting many process and product optimization comes from fundamental molecular simulation computations. In this talk I will briefly discuss two different applications of molecular modelling a) proton transport through perovskites b) computational investigation of novel lubricant-additives. Perovskites are ceramics with general formula ABO3. High temperature proton conducting properties of perovskites have also recently been used for constructing membranes for cell reactors for catalytic dehydrogenation/hydrogenation processes. It is known that perovskites with more cubic structure have higher proton mobility. We have used ab-initio molecular dynamics simulations (MD) to compute the diffusion coefficients and the activation energies from trajectories obtained from pure and Yttrium doped BaZrO3 at different concentrations and temperatures. Thermodynamics of proton conductivity in these systems were addressed by performing activation energy barrier calculations for proton hopping transition states using Nudged Elastic Bands (NEB) theory and ab-initio quantum chemical calculations. Finally we have compared the activation barriers from MD (dynamical energy barriers) with thermodynamic barriers. Apart from this we have analyzed the MD trajectories for understanding proton conduction mechanism. In the second part I will discuss about computational investigation of novel lubricant-additives. In this study we used nonequilibrium molecular dynamics simulations to examine the friction and wear reduction mechanisms of promising carbon nanoparticle friction modifier additives-- carbon nanodiamonds (CNDs) and carbon nano-onions (CNOs). Additives confined between iron slabs is probed at a range of coverages pressures and sliding velocities. The contribution to the friction coefficient is well predicted by an expression developed for macroscopic indentation by Bowden and Tabor.Bio: Foram Thakkar joined Shell Technology Centre in Bangalore in 2012 as a researcher. Before joining Shell Foram spent 1.5 years at Samsung Research India where he designed and executed the modelling program for polymer membranes. He earned a PhD degree in chemical engineering from Indian Institute of Science Bangalore followed by a post doc at MIT USA.