Computational Materials Science

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Materials Simulations

New materials are ubiquitous: ranging from specialised materials for aerospace, specific materials for oil refinement, new formulations in the pharma sector and cosmetics to the use of novel nano-materials in consumer goods like sports equipment and clothing. With the advent of large computers, a range of technologies and methodologies have evolved to compute, evaluate and predict the properties of materials before they are actually made in the laboratory.

Computational Materials Science is a modern branch of science that combines Physics, Chemistry and Biology with numerical methods. Computational algorithms for characterization of different properties of solids, liquids and gases are usually complex and involve large computations. High Performance Computing Paradigm is a natural solution that addresses this specific need and gives the industry the advantage of controlling costs and shortening the development time of novel materials.

Materials Simulations at CRL

The Computational Materials Group at CRL aims at handling large scale parallel simulations at multiple lengths and time-scales. Our simulation activities are focused in three main areas: 

  1. Large scale parallel Classical Molecular Dynamical Simulations that work at the atomic and molecular level, with length scales of a few nanometers and time-scales of a few nanoseconds
  2. Large scale parallel Lattice Boltzmann Simulations that handle length scales of a few microns to macro scale with time-scales ranging from a few micro seconds to minutes and 
  3. Complete quantum mechanical Density Functional Ab-initio simulations, that seek to derive properties of materials with chemical accuracies.

We work closely with the experimental and computational groups of  various commercial and academic organizations in the following modes:

  1. Performing large scale materials simulations for their specific needs,
  2. Helping the organizations parallelize their sequential codes with the domain understanding,
  3. Co-developing simulation methodologies and algorithms in conjunction with experiments to develop platforms that would lead to a range of products and applications, and
  4. Working on open research problems of common interest.

Large Scale Molecular Dynamical Simulations

Parallel Efficiency of LAMMPS for a scaled Lennard Jones Liquid on 'eka'

Public domain Classical MD softwares like LAMMPS and GROMACS are found to be scaling very well with Eka


Nanofluids are polar and non-polar liquids with nanoparticles suspended in them. Nanofluids have shown remarkably enhanced thermal conductivities and many other unusual thermal properties at very low concentrations of Nanoparticles. The interfacial thermal resistance plays a crucial role in thermal transport in Nanofluids. Our MD simulations validate this observation through a one parameter interface interaction model of a radiatively heated nanoparticle in a simple non-polar liquid.