ASME Innovative Design Simulation Challenge: Molecular Dynamics

By Roger Torda/ASME Public Information


Niti Agrawal (left) and Vivek Nagal answer questions from Dr. John Michopoulos.

“I’m an ASME member, and I keep getting these emails regarding upcoming conferences and events,” said Vivek Nagal, a fifth-year chemical engineering student at the Indian Institute of Technology Kharagpur. The email last January included notice of ASME’s inaugural Innovative Design Simulation Challenge. Vivek had just completed a fourth year research project on polymer nanocomposites, and he and his professor realized it was a good fit for the ASME competition. “I thought we should participate.”


Vivek Nagal (second from left) and Niti Agrawal receive certificates from Dr. John Michopoulos (left) and Dr. Cameron Turner.

Vivek invited fellow student Niti Agrawal to join him on the project. They continued work to model and analyze high density regions near nanoparticles in polymer composites.

Vivek and Niti first performed a molecular dynamics simulation using LAMMPS, a free and open source program developed by the U.S. Department of Energy’s Sandia National Laboratories.

Then, they used several advanced computation and 3D visualization programs to show how structure and density in the polymers are related to proximity to the nanoparticles.   


Visualization of two nanoparticles in polymer matrix.

“We are trying to make the nano-polymer composites lighter,” Niti explained after their presentation in Buffalo, New York, in August. “Nanoparticles are the heavier ones in the nano-polymer composite. And if we are able to remove [some of] them and are still able to achieve strength in that material,… that would be really transformative…. [We’d] achieve a high strength material with light weight. You can really imagine the applications.”

Niti and Vivek were among the winners in the Open Software category. They were also cited by judges for Best Scientific Simulation Impact. Their faculty advisor for the project was Professor Venkatt Padmanabhan.


Plot of analysis showing high density regions around two closely-spaced nanoparticles.

Both Niti and Vivek plan on pursing research in polymers as they continue studies in chemical engineering. They say the ASME’ inaugural Innovative Design Simulation Challenge will help them take their next steps. “My plan is to go to graduate school,” Niti said. “I will be applying this year. And this project will really help me in my applications. It is a completely research-based project….”