Materials Modeling Lab at SINES is a cutting-edge research facility dedicated to studying and simulating the behavior of materials at atomic, molecular, and macroscopic scales. By leveraging advanced computational tools, such as density functional theory (DFT), molecular dynamics, and machine learning algorithms, the lab investigates the fundamental properties and performance of materials. Areas of focus include designing novel materials for energy storage, catalysis, and electronic applications, as well as optimizing structural and functional materials for industry. Through a combination of theoretical modeling and experimental validation, the lab aims to accelerate the development of sustainable, high-performance materials and contribute to solving global challenges in energy, technology, and environmental sustainability.

PI’s Profile:

Dr. Fouzia Malik is currently working as Professor and Director of the CC&SD Program at SINES, NUST. As PI of the Materials Modeling Lab, she has spearheaded numerous projects that bridge theoretical modeling and practical applications, focusing on the design and discovery of advanced materials for energy, environmental, and industrial applications. Dr. Fouzia Malik has built a prolific career with national and international collaboration, publishing extensively in high-impact journals and presenting her work at prestigious international conferences. As IUPAC national representative of Pakistan, she represented NUST on several international forums including IUPAC General Assembly meetings held in different countries. Her expertise spans density functional theory (DFT), molecular dynamics simulations, and machine learning techniques for materials discovery. Under the supervision of Dr. Malik, research teams of Materials Modeling Lab include postdoctoral researcher, 5 PhD, 12 MS research scholars and research associates who work on promoting interdisciplinary approaches and driving the development of sustainable materials solutions.

Full time Human Resource:

• 01x fully funded Postdoctoral fellow.
• 5x PhDs and 12+ MS (under supervision)
• Full time paid Research Associates

Lab Equipment /Resources:

• 3x compartment Photochemical reactor equipped with UV lamp for water purification.
• CO₂ Capturing Sensors
• WIEN2k package to perform electronic structure calculations of solids using density functional theory.
• Quantum Espresso as ultimate integrated suite for electronic-structure calculations and materials modeling at the nanoscale
• LAMMPS Large-scale Atomic/Molecular Massively Parallel Simulator.
• BIOVIA Material Studio Package for advanced research of various materials, such as polymers, carbon nanotubes, catalysts, metals, ceramics

Master Capabilities of lab:

The Materials Modeling lab’s capabilities enable it to address critical questions in materials science and contribute to advancing sustainable technologies and innovative industrial solutions. These include,

• Designing new materials for applications in energy storage, catalysis, electronics, and structural engineering
• Predicting and optimizing material properties using density functional theory (DFT), molecular dynamics (MD), and advanced simulation techniques.
• Integrating theoretical insights with experimental data through collaborations with experimental labs.
• Selective Separation of gases by adsorption on meso-porous materials
• First principles study of oxygen adsorption and dissociation for Lithium Air batteries
• Fabrication of porous materials of water purification

Projects undertaken:

1. Simulation of chemical reactions and environmental effects on the block co-polymer of HTPB, TDI and MAPO (2022)- -Completed-Funded by Defense organization
2. Simulations of Propellant for Mechanical Properties and Verification (2022)- -Final Report submitted-Funded by Defense organization
3. Synthesis & Characterization of Ti/Zn/Co/Ni Doped Spinel Ferrites for Microwave Application Ongoing (2023)-Funded by Defense organization
4. Harnessing earth-abundant and scalable ALF Material for Decarbonization: A Pathway to Sustainable Solutions (2024)- -Ongoing- Funded by NUST
5. Alum molecular study, effect of aeration on coagulation method (2024)-Submitted to Defense Organization
6. Empowered Health, Empowered Choices: Protecting Women in Pakistan’s Industrial Landscape (2024)– Submitted to Swissnex K2A small grants
7. Integrated Design, Fabrication and Optimization of Bioreactors for Biopharmaceutical Applications (2024)- -Submitted as CoPI-
8. From non-scalable to scalable nanostructured perovskite solar cells (2023)-Submitted as CoPI-Pakistan-China Science Technology & Innovation Cooperation.