The Reactive INTERFACE Force Field

Professor Ravindra Pandey
Professor Ravindra Pandey

A team including Michigan Tech research groups led by Ravi Pandey and Greg Odegard (MAE) has published a research article in Nature Communications. The title is “Implementing reactivity in molecular dynamics simulations with harmonic force fields.”

The research highlights the development of the Reactive INTERFACE Force Field (IFF-R) for molecular dynamics simulations for various material systems, including molecules, nanotubes, metals and polymer composites. The newly developed IFF-R, which incorporates specific chemical environments and electronic structure effects as needed, is both accurate and efficient. IFF-R calculations use significantly fewer computational resources compared to current reactive force fields to predict the structural and mechanical properties of complex biological and material structures, from atomic to micrometer scales.

Recent physics alum Geeta Sachdeva (PhD ’22) was a key contributor to this project. The research groups of Hendrik Heinz of the University of Colorado Boulder, Adri van Duin of Penn State, and Pieter J. in ‘t Veld of BASF, Germany also collaborated on the study.

The work was partially supported by grant NNX17AJ32G from the NASA Space Technology Research Institute for Ultra-Strong Composites by Computational Design to Michigan Tech.


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