Molecular Simulations: Small Manipulations for Larger Gains - Dr Beena Rai, Tata Consultancy Services

Dr Beena Rai, Tata Consultancy Services, will be visiting the School of Engineering. As part of her visit she will deliver a seminar entitled, "Molecular Simulations: Small Manipulations for Larger Gains". Abstract and biography are given below.

Date & Time: 10:30 - 12:00, Monday, 20th June
Venue: Room 526, James Watt South Building


Molecular simulations encompass all theoretical methods and computational techniques used to model or mimic the behavior of molecules. It involves treating the molecular systems, large or small, at the atomistic level where atoms are the smallest individual unit (the Molecular Mechanics approach), or explicitly modeling electrons of each atom (the Quantum Chemistry approach). This modeling paradigm allows deriving kinetic and thermodynamic properties of materials by means of computer experiments thereby augmenting actual physical experiments. 

Traditional materials being used by us today such as fabrics, metals, ceramics, glasses, plastics, paints and coatings, drugs, cosmetics, composites and so on were all discovered through trial and error experiments, often by accident. However, birth and progress of molecular simulations and its application to materials science have allowed, for the first time in human history, the development of made-to order materials designed atom by atom. 

Will this approach dominate materials discovery in coming years? Or will experiments and accidents continue to provide new materials as they have in the past? 

At TCS, our research is aimed at finding an answer to the above question. We have employed molecular simulations to unravel complex molecular interactions between various constituents of multi-component systems. We have developed novel solutions for many industries including mineral processing, cement, paints and coatings, lubricants, ceramics, agrochemicals, pharmaceuticals, personal care products and so on, utilizing our molecular modeling paradigm. 

I shall illustrate the utility of our simulation paradigm with an example of design and development of drug delivery systems for the targeted delivery of drugs. We are building an IT enabled integrated platform for design of drug formulation, its delivery and in silico testing, thereby reducing the time and cost to the market. 

The emphasis of my talk shall be to drive home the point that even though material world is too complex, one need not follow the evolutionary mechanisms such as biological organisms to arrive at the new species (materials) rather force simulation based mutations to build novel material genomes. 

Finally at the end, the question remained to be asked is - Designer Materials: would they be Myth or Reality?


A PhD from India’s premier research institution – National Chemical Laboratory, Pune, joined Tata Consultancy Services (TCS), Tata Research Development and Design Centre (TRDDC), Pune, two decades ago. At TCS, she is heading Physical Sciences Research Area, one of the seven research areas in TCS Research. Her research focuses on the molecular modeling based rational design and development of surfactants for various industrial applications such as mineral processing, ceramics, paints & coatings, cements, lubricants, agrochemicals, pharmaceuticals and cosmetics. Her research interests include molecular modeling, metals and minerals, polymers, nanotechnology, biological systems such as human skin and bio-sensors. Beena has published close to 100 research papers in reputed journals and conferences. She has 22 patent/patent applications to her credit. She has delivered several keynote and invited talks at various forums. She is the editor of book entitled “Molecular Modeling for the Design of Novel Performance Chemicals and Materials”, published by Taylor & Francis, CRC Press. She has delivered several invited and keynote talks in national and international forums. Beena is member of several professional bodies and has organized several International and National Conferences. Beena is a recipient of prestigious Chevening Scholarship at Said Business School, University of Oxford, UK. She has been a visiting scientist at LEM, INPL-CNRS, Nancy, France. She has received several recognition and awards, to name a few: Vasvik Research Award in Materials and Metallurgical Sciences and Technology, Materials Research Society of India Medal, SAIL Gold Medal, TCSExemplary Service Award, Maha-Intrapreneur Award instituted by Praj Industries and Symbiosis International Institute of Business Pune, India and WILL Best Mentee Award given by WILL-Women in Leadership Forum, India. Beena is affiliate of Society for Women Engineers (SWE). She is also a key member of senior leaders driving diversity in TCS Corporate Technology Organization. Married to Kulbhushan (Associate Director, Defence Research & Development Organization) for 29 years, she is mother of two lovely kids – Kritika (Research Engineer, INTUIT, USA) and Kaustubh (student 8th grade). She loves to cook, travel and listen to Ghazals. Her motto in life is “Living up to Perfections”

First published: 20 June 2016