Thomas, Aondofa NyijimeAbdullahi, Muhammad AyubabHabibat, Faith Chahul2023-09-042023-09-0420222170-16X2588-2082http://hdl.handle.net/123456789/14894When exposed to harsh settings, iron, one of the most useful metals on earth, is known to corrode. To explore the ability to suppress corrosion, a variety of techniques have been employed, including computational methods. Quantum chemical and molecular dynamic modeling techniques were used to study the corrosion inhibitory effects of thiophene (THIO) and its derivatives, including 2-thiophene carboxylic acid (2-TCA) and 2-thiophene carboxylic acid hydrazide (2-TCAH), on the surface of iron metal. Results from quantum chemistry investigations of the molecules' local and global reactivity demonstrate their potential as inhibitors of iron surface corrosion, with THIO appearing to have the most promise. Quenched molecular dynamic simulations of the examined molecules' adsorption and binding energies on the iron surface revealed that the interaction is quite weak, with values found below the +100kcal/mol threshold value. As a result, the molecules obey the physical adsorption mechanism in the following order: THIO > 2-TCA > 2-TCAH. This indicates that the molecules are weakly adsorbed onto the surface of Fe(1 1 0) through van der Waals forces. The THIO molecule has a higher degree of planarity than the other derivatives since it doesn't have any side chains that could interfere with its ability to adsorb to the surface of the iron metalenThiopheneCorrosion inhibitionMolecular dynamicsQuantum chemical parametersPhysical adsorptionArticle