Justice Kwabena Sarfo Profile
Justice Kwabena Sarfo is an MPhil student in Mathematical and Computational Physics, specialising in Materials Modelling, at the Department of Physics, Kwame Nkrumah University of Science and Technology (KNUST), Ghana. He commenced his postgraduate studies in January 2026. His research focuses on the computational design and analysis of metal-organic frameworks (MOFs) for water purification using first-principles computational methods. He investigates hybrid frameworks derived from UiO-66(Zr) and MIL-101(Fe) for the adsorption of endocrine-disrupting compounds (EDCs), particularly primidone and 4-tert-octylphenol. Using density functional theory (DFT), his work examines electronic structures, charge transfer, and adsorption interactions to support the development of MOF-based materials for environmental remediation.
He holds a Bachelor of Science degree in Computer Science from the University of Energy and Natural Resources (UENR), Ghana. His undergraduate thesis, Streamlining Access: An Automated Library Delivery Service, involved designing and developing a digital platform for automating library material requests and deliveries. The project explored how software development, database integration, and logistics management could improve access to academic resources and reduce the need for physical visits to library facilities.
His current MPhil research is titled Employing Density Functional Theory to Investigate Hybrid (Zr)UiO-66@(Fe)MIL-101 Metal-Organic Framework for the Adsorption of Endocrine-Disrupting Compounds (Primidone & 4-tert-Octylphenol). The research applies computational materials modelling to investigate the structural and electronic properties that govern pollutant interactions with porous materials. His broader research interests include first-principles electronic-structure calculations, computational materials science, high-performance computing, and atomistic simulations for the development of functional materials.
Justice also has professional experience in information technology and network administration. From October 2024 to October 2025, he worked as an ICT Technician in the Examinations Office at KNUST, where he maintained computers and office equipment, handled certificate scanning and sealing, and assisted with the verification of academic documents. Previously, he worked as a Network Administrator at Komfo Anokye Teaching Hospital (KATH), where he gained experience in computer hardware maintenance, operating system installation, network configuration, and network cabling.
Research and Technical Expertise
Computational Materials Science and Density Functional Theory
First-principles electronic-structure calculations, computational modelling of metal-organic frameworks, electronic-structure analysis, charge-transfer investigations, and adsorption studies using the Vienna Ab initio Simulation Package (VASP).
Metal-Organic Frameworks and Environmental Remediation
Computational investigation of UiO-66(Zr) and MIL-101(Fe) based frameworks, with an emphasis on adsorption interactions involving endocrine-disrupting compounds and the design of porous materials for water purification.
High-Performance and Scientific Computing
Parallel computing in high-performance computing environments, scientific programming, computational workflow development, and atomistic simulation using Python, the Atomic Simulation Environment (ASE), and LAMMPS.
Programming and Visualization
Python, C, and C++, with experience using VESTA and OVITO for atomic structure visualization and analysis.
Information Technology and Network Administration
Computer hardware maintenance, operating system installation, network configuration, network cabling, and technical support.
Education
Master of Philosophy in Mathematical and Computational Physics, Materials Modelling
Kwame Nkrumah University of Science and Technology, Kumasi, Ghana
January 2026 to Present
Thesis: Employing Density Functional Theory to Investigate Hybrid (Zr)UiO-66@(Fe)MIL-101 Metal-Organic Framework for the Adsorption of Endocrine-Disrupting Compounds (Primidone & 4-tert-Octylphenol).
Research focus: DFT-based computational investigation of MOF structures, electronic properties, and pollutant-framework interactions for water purification.
Bachelor of Science in Computer Science
University of Energy and Natural Resources, Sunyani, Ghana
January 2021 to September 2024
Thesis: Streamlining Access: An Automated Library Delivery Service.
Project focus: Development of a digital platform for automated library material requests and deliveries, integrating software development, databases, and logistics processes to improve access to academic resources.
Publications and Manuscripts
Sarfo, J. K., Quarshie, H. E., Martin, H., & Abavare, E. K. K. (2026). Employing Density Functional Theory to Investigate Hybrid (Zr)UiO-66@(Fe)MIL-101 Metal-Organic Framework for the Adsorption of Endocrine-Disrupting Compounds (Primidone & 4-tert-Octylphenol): A Systematic Review.
Manuscript draft submitted for consideration by MRS Advances, published by Springer Nature.
Conferences, Workshops and Training
Ghana Science Association Annual Conference
Kumasi, Ghana | 16 to 17 September 2026
Poster presentation.
Mini-ASESMA School 2026: Atomistic and Quantum Simulation of Materials
Accra, Ghana | 14 to 26 June 2026
Participated in a two-week advanced training programme covering the theory and application of first-principles electronic-structure methods and atomistic materials modelling.
African International Conference on Quantum Computing and Simulation (AoC|Q)
KNUST, Kumasi, Ghana | February 2026
Participated in an intensive international programme covering quantum computing architectures and quantum-mechanical simulations.
Honours and Certifications
Certificate of Achievement, KNUST PSI Start Satellite Program
Perimeter Institute | 25 July 2025
Completed a selective theoretical physics training programme co-organized by the Perimeter Institute, focusing on advanced theoretical physics methodologies and computational frameworks.
Professional Experience
ICT Technician, Examinations Office, KNUST
Kumasi, Ghana | October 2024 to October 2025
* Maintained computers and office equipment to support administrative and examination operations.
* Performed certificate scanning and sealing.
* Assisted with the verification of academic documents.
Network Administrator, Komfo Anokye Teaching Hospital (KATH)
Kumasi, Ghana | September to December 2023
* Maintained computer hardware and supported ICT infrastructure.
* Installed operating systems and configured network systems.
* Installed and maintained network cabling.
Research Interests
Density functional theory, computational materials science, electronic-structure theory, metal-organic frameworks, adsorption and environmental remediation, endocrine-disrupting compounds in water systems, atomistic simulations, high-performance computing, quantum science, and computational physics.