Abdul Rahman Junior Mohammed Profile
Abdul Rahman Junior Mohammed is an MPhil student in Materials Science on the MPhil–PhD track at the Department of Physics, Kwame Nkrumah University of Science and Technology (KNUST). He was admitted in January 2025 under the supervision of Dr. Henry Martin within the Mathematical and Computational Physics Unit. His research uses molecular dynamics simulations to design metal–organic frameworks (MOFs), specifically NH₂-MIL-53(Al), for the removal of heavy metals such as mercury from water affected by artisanal and small-scale gold mining, commonly known as galamsey, in Ghana.
He holds a BSc in Physics with Applied Mathematics from KNUST, where his undergraduate thesis modelled electromagnetic thermal processes in steel hardening. His MPhil thesis, Computational Design and Efficacy of Metal-Organic Frameworks (NH₂-MIL-53(Al)) for the Decontamination of Galamsey-Affected Water in Ghana, combines classical molecular dynamics using LAMMPS and UFF4MOF and TIP3P force fields with Python-based workflow construction and analysis of competitive ion transport within the framework. His doctoral research on the MPhil–PhD track extends this work towards multi-contaminant computational screening of galamsey pollutants using modified NH₂-MIL-53(Al) in molecular dynamics simulations.
In addition to his research, he served as a University Teaching Assistant at KNUST from November 2023 to September 2024, where he maintained the Department's computer laboratory and conducted laboratory lectures in Linux Operating System and numerical methods.
Research and Technical Expertise
Computational design and molecular dynamics simulation of metal–organic frameworks for water decontamination using LAMMPS, UFF4MOF, and TIP3P, with a focus on competitive ion transport and adsorption in porous materials.
Multi-contaminant computational screening of galamsey pollutants using modified NH₂-MIL-53(Al).
High-performance computing and scientific computing using Python, including NumPy and machine learning, MATLAB, C++, and COMSOL Multiphysics. Visualisation tools include VMD and VESTA, with additional expertise in LaTeX, HTML, CSS, and JavaScript.
Education
MPhil Materials Science, MPhil–PhD Track, KNUST, Ghana, 2025–Present
Thesis: Computational Design and Efficacy of Metal-Organic Frameworks (NH₂-MIL-53(Al)) for the Decontamination of Galamsey-Affected Water in Ghana
BSc Physics with Applied Mathematics, KNUST, Ghana, 2019–2023
Thesis: Modelling Electromagnetic Thermal Processes in Steel Hardening
Publications
A Systematic Review of the Computational Design and Efficacy of Metal-Organic Frameworks for Heavy Metal Removal in Water Systems
Mohammed, A. R. J., Paal, M., Quarshie, H. E., Martin, H., Ampong, F. K., and Abavare, E. K. K. (Submitted). Journal of Environmental Chemical Engineering / Separation and Purification Technology, 2026.
Conferences, Workshops and Training
Ghana Science Association Annual Conference, Ghana, 16–17 September 2026 — Poster presentation.
Mini-ASESMA School 2026, University of Ghana, Legon-Accra, 15–26 June 2026 — A 12-day international training programme on the atomistic and quantum simulation of materials, taught by experts from Ghana, Switzerland, Spain, and the USA.
African International Conference on Quantum Computing and Simulation (AoC|Q), KNUST, Ghana, 13–20 February 2026 — Poster presenter and member of the Scientific Committee team.
ELAIS-QST 2024/2025, Quantum Science and Technology E-Learning Lecture and Talk Series, KNUST, 1 January–30 June 2025 — Participant in a six-month intensive QST school for Africans covering algorithms, quantum information, simulation, materials, computing, chemistry, machine learning, metrology, and applications.
DPG Spring Meeting, SAMOP Section, University of Bonn, Germany, 9–19 March 2025 — Poster presenter: Computational Design of and Analysis of Metal Organic Frameworks for Water Purification, as part of the Ghana–Germany Quantum Connect delegation.
Honours and Awards
Mini-ASESMA School 2026 Most Outstanding Poster Award, University of Ghana, 26 June 2026.
Outreach and Volunteering
Quantum Science and Technology Outreach for Senior High School Students — Building offline learning websites for schools whose computer laboratories have no internet access through GQuantum Education, May 2025–Present.