Molecular Dynamics
Sintering of Nanoparticles into a Polycrystalline Solid
This molecular dynamics simulation models the thermal sintering of metallic nanoparticles using LAMMPS. Initially, separate particles gradually coalesce under elevated temperatures. The process captures grain boundary formation at the nanoscale level. Simulation done using LAMMPS, visualization using OVITO, VMD, and Blender 3D.
Molecular Dynamics Workflow App
Designed and implemented an interactive Python-based application enabling researchers to manage molecular
simulations without complex command-line inputs, vastly increasing workflow efficiency
Integrated AI-driven workflow automation, allowing predictive parameter optimization and automated data
processing for input files, alongside implementation of CUDA for GPU-accelerated simulations
Thermal Denaturation of GB1 Protein in Water
This GROMACS simulation models the denaturation of the 1PGA protein (Protein G B1 domain) under high-temperature conditions in a water environment. As the temperature increases, the protein’s secondary and tertiary structures destabilize, leading to unfolding and loss of native conformation. The simulation captures the dynamic process of thermal denaturation, illustrating how heat disrupts intermolecular forces between the amino acid subunits of the protein. Simulation utilizes GROMACS for simulations, with OVITO, VMD, and Blender 3D for visualizations.
Tensile Fracture of a Crystalline Silicon Lattice
This LAMMPS simulation demonstrates the mechanical failure of a crystalline silicon lattice under uniaxial tensile stress. As the material is stretched, atomic bonds begin to break, leading to crack initiation and propagation. The simulation visualizes the fracture process at the atomic scale. Visualization done using OVITO, VMD, and Blender 3D.
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