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

摘要

The practice of researching any subject in the field of chemical reaction engineering and catalysis among experimentalists via the use of a try-and-error approach in the search for an understanding of reaction kinetics and the development of a new catalyst for the optimization of production yield is already an outdated approach going by the recent advances recorded in the aspect of computational science.The practice is often characterized by a randomized process of searching for a solution with much unclear information and an unclear direction to concentrate on where a feasible solution can be obtained.Most studies that deployed this approach have claimed a massive cost of materials demand due to the unclear direction to focus the research effort.In this report,we present simplified highlights on the modern concept of deploying saving costs often incurred in laboratory studies via the presentation of the molecular modeling approach concept and its potential benefits in facilitating chemical reaction engineering and catalysis studies.The mini-review would aid in educating and captivating the interest of the developing nations’experimentalists toward appreciating the place of computational studies in easing and directing the focus of their research to aid in saving possible expenses that would have been incurred in the use of the old traditional approach which is often expensive.A hybrid approach deploying computational techniques like molecular modeling and simulation to give the experimental studies direction would go a long way in facilitating research among several groups.