ABSTRACT

This talk will provide an overview of the computational research conducted for understanding and predicting thermodynamics and rheological properties of self-assembled nanomaterials, industrial polymeric resins and bituminous materials (petrochemical heavy residues). Thermodynamics and rheology of self assembled mesophases of nanoparticles: Anisotropic interaction fields encoded in nanoparticles of non-spherical shape can drive their assembly into many complex, ordered or partially ordered structures (”mesophases”). Some of these self-assembled ’phases’ are highly desirable for their distinctive electronic, physical and optical properties and are very sensitive to the inherent interactions of their building blocks and other external driving fields. To understand the basic principles controlling formation of these assemblies, we performed systematic simulation studies to explore the effect of ’shape’ or excluded volume interactions on the equilibrium mesophase behavior and on selected non-equilibrium mechanical properties of these systems. Together, these findings makes a stride towards general understanding and classification of the effect of particle shape on thermophysical properties of its assemblies. Rheology of industrial polymeric resins: An integrated kinetic Monte Carlo, tube theory approach is constructed to generate molecular ensembles of polymeric resins with their topological details based on the reactor process conditions and catalyst chemistry. These detailed ensembles are hence used to generate relevant information for tube theory calculations which result in rheology predictions for industrial polymeric resins. Thermodynamic stability and mechanical properties of bitumen: Research in underway to design a coarse graining molecular dynamics strategy to investigate the thermodynamic stability and performance properties of these widely used road paving materials.

ABOUT THE SPEAKER

Dr. Umang Agarwal is currently working as a Researcher-soft matter and kinetics at Shell Technology Centre Bangalore . He pursued his undergraduate education in Chemical Engineering at IIT Kanpur completing his B.Tech. degree in June, 2007. He then pursued his doctoral research at the Chemical and Biomolecular Engineering department of Cornell University beginning August,2007 and was awarded an MS degree in 2011 and PhD degree in 2012. He then moved to the Netherlands and worked as a Marie-Curie postdoctoral fellow with Dow Benelux BV (Feb,2012-July,2013). Since August-2013 he is working as a researcher in Shell, India. His main research interest is in molecular simulation methods and thermodynamics and rheology of soft matter systems.