IISER Mohali, Knowledge city, Sector 81, SAS Nagar, Manauli PO 140306

Swarm Intelligence Guided Global Minima Search on Complex Potential Energy Surfaces

Dr R S Swathi, Associate Professor, School of Chemistry, IISER Thiruvananthapuram

Location Online
Date (Day): 30-August-2021 (Friday)

Time: 3:00 PM

Zoom link: https://zoom.us/j/94948447539?pwd=aDYyc3BKK21aQlRCRHpyU213MGFyQT09



Abstract:

One of the current day challenges in theoretical chemistry is the optimization of complex chemical systems with large number of degrees of freedom.1 The potential energy surfaces associated with the non-covalent interactions involving carbon nanostructures and atomic or molecular clusters are often rugged with a large number of local minima hindering tracking down of the global minima. Global optimization techniques are indispensable to attain the global minima configurations of such complex systems.1,2 Continuum approximation has played a pivotal role in the modeling of carbon nanostructures such as fullerenes, carbon nanotubes and graphene by way of exploiting their spherical, cylindrical and planar symmetries.3 In this talk, I shall describe some of our recently explored optimal design strategies for the binding of some Lennard-Jones clusters with carbon nanostructures by amalgamating continuum approximation and particle swarm optimization (PSO), a state-of-the-art global search technique.4-8 PSO is one of the swarm intelligence techniques falling under the general ambit of artificial intelligence. The putative global minima geometries obtained from our methodology could be excellent starting points for first-principles calculations.

References:

[1] Wales, D. J.; Scheraga, H. A. Global Optimization of Clusters, Crystals, and Biomolecules. Science 1999, 285, 1368-1372.

[2] Hernandez-Rojas, J.; Calvo, F.; Breton, J; Llorente, J. M. G. Confinement Effects on Water Clusters Inside Carbon Nanotubes. J. Phys. Chem. C 2012, 116, 17019-17028.

[3] Hilder, T. A.; Hill, J. M. Continuous versus Discrete for Interacting Carbon Nanostructures. J. Phys. A: Math.

Theor. 2007, 40, 3851-3868.

[4] Owais, C. H.; Chris, J.; Swathi, R. S. A Swarm Intelligence Modeling Approach Reveals Noble Gas Cluster Configurations Confined within Carbon Nanotubes. Phys. Chem. Chem. Phys. 2020, 22, 20693-20703.

[5] Owais, C. H.; Chris, J.; Swathi, R. S. Swarm Intelligence Unravels the Confinement Effects for Tiny Noble

Gas Clusters Within Carbon Nanotubes. Eur. Phys. J. D. 2021, 75, 1-14 [invited article; special issue on confinement effects].

[6] Kalathingal, M.; Owais, C. H.; Roy, D. S. P.; Swathi, R. S. Adsorption of Monocyclic Carbon Rings on Graphene: Energetics Revealed via Continuum Modeling. ACS Omega 2018, 3, 7542-7554.

[7] Chris, J.; Owais, C. H.; Anto, J.; Swathi, R. S. Swarm Intelligence Steers a Global Minima Search of Clusters Bound on Carbon Nanostructures. J. Phys. Chem. C 2021, 125, 2811–2823 [invited perspective].

[8] Owais, C. H.; Anto, J.; Chris, J.; Rama, D; Swathi, R. S. Selective Permeation Through One-Atom-Thick Nanoporous Carbon Membranes: Theory Reveals Excellent Design Strategies! J. Phys. Chem. B, 2018, 122, 5127−5146.



About the speaker:

R. S. Swathi obtained an integrated B. Sc. Ed degree from Regional Institute of Education, Mysore and an M. Sc. Degree in Chemistry from Indian Institute of Technology, Guwahati. Subsequently, she pursued PhD in theoretical chemistry from Indian Institute of Science, Bangalore working under the supervision of Prof. K. L. Sebastian. Since 2010, Swathi has been working as a faculty member at the School of Chemistry, Indian Institute of Science Education and Research Thiruvananthapuram and is currently an Associate Professor there. Her multiscale modelling and computation group employs analytical and computational approaches for modeling interesting phenomena involving carbon-based and metal-based nanostructures. Swathi is a recipient of the Young Scientist Awards from Indian National Science Academy, National Academy of Sciences, Kerala State Council for Science, Technology and Environment, and Distinguished Lectureship Award from the Chemical Society of Japan. Swathi was also a young associate of the Indian Academy of Sciences, Bangalore. Swathi is a recipient of the A V Rama Rao Foundation Prize in Chemistry awarded by the JNCASR, Bangalore for the year 2020.
Go to top