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.

Projects

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.

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

Contact Us:

• Dr. Fouzia Malik
• Phone: 05190855741
• Email: [email protected]
•  

Human Resource

Typical Enrollment of lab researchers: 10-15 MS/PhD/Postdoctoral researchers

• Expertise/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

Innovation

1. Development of CO2 Capturing Unit:

Dr. Fouzia Malik’s team has successfully developed a CO₂ Capturing Unit with an exceptional 98% adsorption efficiency by sustainable and recyclable 3D Material.

This unit is equipped with high accuracy sensor programmed to determine the CO2 capture by the column of adsorbing material. This research represents a significant step toward scalable, sustainable, and high-performance carbon capture technologies, aligning with global efforts to mitigate climate change. This innovation not only demonstrates remarkable efficiency but also is promising for practical deployment in industrial applications contributing meaningfully to decarbonization pathways.

    2. Photocatalytic Reactor

Research team of Dr. Fouzia Malik designed and developed the experimental setup consists of a bench-scale three-compartment xenon photocatalysis reactor for degradation of pollutants in water for water purification. The system is enclosed within a metallic cabinet and is divided into three physically separated compartments, each designed for controlled photocatalytic experimentation.

The left compartment, labelled “Xenon Photocatalysis Chamber”, is used for photocatalytic reactions under controlled illumination conditions. This chamber accommodates reaction vessels and associated accessories and is isolated from external light to ensure reproducibility.

The central compartment, designated as the “Xenon Photocatalysis UV Chamber”, houses the xenon lamp light source, which simulates solar irradiation. A transparent viewing window with a UV hazard warning allows visual monitoring while ensuring operator safety. This chamber serves as the primary illumination unit and provides uniform UV–visible light exposure to the photocatalytic system.

The right compartment, labelled “Xenon Photocatalysis Dark Room”, is used for control experiments under dark conditions, enabling comparison between photocatalytic and non-photocatalytic processes.

The reactor is equipped with an integrated digital temperature and humidity controller displayed on the front panel, ensuring environmental control during experiments. Operational switches for fan speed, magnetic stirring, xenon lamp on/off, UV on/off, and main power supply are located on the top control panel, allowing precise regulation of reaction conditions. Internal ventilation ensures thermal stability during prolonged irradiation.

Overall, this three-compartment xenon photocatalysis reactor enables simultaneous light and dark experiments, controlled irradiation, and stable reaction conditions, making it suitable for photocatalytic studies such as pollutant degradation, hydrogen evolution, CO₂ reduction, and material performance evaluation.