Material Science

Advanced Material Modelling and Simulation

Research on mechanical, chemical, electronic, optical, biological, or biomedical properties of diverse materials using computational approaches.

Project Overview

This project focuses on applying molecular dynamics and ab initio computation techniques to simulate and predict material properties. We develop and utilize online platforms and data-driven tools for high-throughput material simulation, enabling faster discovery of novel materials with specific properties.

Project Objectives

  • Develop computational models for material property prediction
  • Create high-throughput simulation pipelines
  • Build online platforms for material simulation
  • Collaborate with experimental groups for validation

Technologies & Tools

Molecular Dynamics DFT Machine Learning Python LAMMPS

Project Progress

Overall Progress 75%
8

Publications

5

Collaborators

Active

Status

Project Details
  • Team Lead:
    Prof. Akinola Samson Olayinka
  • Start Date:
    January 15, 2022
  • Funding:
    Simons Trust Imbizo Follow Up Grant
  • Project ID:
    PRJ-001
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