Molecular Dynamics Simulation Group

We use Molecular Dynamics (MD) simulations at the AUST Applied Simulation and Modelling Lab (AASML) to study the mechanical behavior of materials at the atomic scale.

Using the potent simulation program LAMMPS, our molecular dynamics lab is currently investigating the tensile deformation of gold nanowires.

Team Working on this project

• Mahmud Hasin Azwad

• Tanvir Ahasan

• Rakib Chowdhury

We create next-generation interatomic potentials for atomistic materials modeling using molecular dynamics simulations and machine learning. 

We study the implementation of Rapid Artificial Neural Network (RANN) potentials in the LAMMPS simulation software. Due to complicated atomic descriptors and lengthy neighbor-list computations, traditional machine learning potentials frequently achieve excellent accuracy but have large computational costs.

Team Working on this project

• Mahmud Hasin Azwad

Our ongoing research centers on the adsorption of pharmaceutical pollutants, like ciprofloxacin, onto carbon nanotubes for water purification. Because antibiotics in wastewater and natural water systems resist conventional treatment, developing highly efficient adsorption materials has become a crucial priority. 

Team Working on this project

• Shadman Shabab Kabir

• Mahmud Hasin Azwad

This project investigates the atomic-scale mechanical properties of bimetallic copper-silver (Cu-Ag) nanowires using molecular dynamics simulations. By employing a specific Cu-Ag Embedded Atom Method (EAM) potential in LAMMPS, the study models the material's behavior under tensile loading and thermal stress. The primary objective is to analyze how the combination of copper and silver influences the nanowire's overall strength, ductility, and nanoscale defect formation. Ultimately, these insights will guide the development of highly durable bimetallic components for next-generation nanoelectronics and flexible sensors.

Team Working on this project

• Rakib Chowdhury

• Tanvir Ahasan