Current opinion on the significance of promoting molecular modeling and simulation applications in Nigeria’s future experimental catalysis and reaction engineering studies

Traditional experiments in chemical reaction engineering and catalysis often use trial‑and‑error to figure out reaction rates and make new catalysts. This hands‑on approach can be expensive, take a long time, and give little insight into how the reactions actually work. This project looks at using molecular modeling and computer simulations as a practical alternative, especially for research in developing countries like Nigeria. By applying quantum chemistry, density functional theory (DFT), and molecular dynamics, scientists can forecast catalytic pathways, identify active‑site structures, and estimate thermodynamic properties before making anything in the lab. The proposed framework moves the focus from pure trial‑and‑error to simulation‑guided experimental design. It examines whether computational chemistry tools

are economically and technically viable for speeding up catalyst screening, cutting reagent use, and finding high‑yield reaction routes faster. In the end, the work offers a step‑by‑step method for combining computer models with real‑world experiments, giving a cost‑effective path forward for advanced reaction‑engineering research.

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