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Computational Materials Science
Optimized Flow Solvers
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:
We work closely with the experimental and computational groups of various commercial and academic organizations in the following modes:
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.
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