The present work describes the computational methods for the corrosion inhibition of aluminium using three selected chemical constituents (5-methyldihydroflavasperone, 5-methylflavasperone and methoxylated naphthyl butanone) reportedly obtained from the leaves extract of Guirea senegalensis. Quantum chemical calculations including EHOMO, ELUMO, energy gap (ΔE), electronegativity (χ), global hardness (η) and fraction of electrons transfer from the inhibitor molecule to the aluminium surface (ΔN) were calculated. The local reactive sites through Fukui indices which explain the effect of structural features of these components in relation to electrophilic and nucleophilic point of attack were evaluated. The similarities in quantum chemical parameters for the compounds obtained revealed that the adsorption strengths of the molecules will be mostly determined by molecular size rather than electronic structure parameters. Fukui indices showed that the point of interaction of inhibitor molecule with the Al(l10) surface were through aromatic carbon atom rich in pi-electrons and oxygen atom of the alkanone functional group in the inhibitor molecules. Molecular dynamics simulations describing the adsorption behavior of the inhibitor molecule on Al(110) surface through Forcite quench molecular dynamics were carried out. The compounds were found to all obey the mechanism of physical adsorption because of their relatively low adsorption energies.
Axle Wood Carbon (AWC) was used to study the removal of Methyl Blue (MB) from its aqueous solution in a fixed-bed column adsorption system. The adsorbent (AWC) was characterized using SEM and pH PZC . SEM revealed the surface morphology and from the pH PZC determination, it was found that at pH of 8.21 the adsorbent has a net surface charge of zero. The column adsorption parameters were optimized and the maximum percentage removal was achieved by setting the level of process variables at 100 mg/L initial MB dye concentration, 28cm bed height, and 3mL/min flow rate. The fixed-bed adsorption system was found to perform well with lower initial dye concentration, higher adsorbent bed height, and lower feed flow rate. The breakthrough curve obtained from the adsorption process was fitted into Adams-Bohart and Yoon-Nelson models. Yoon-Nelson model showed the time required to achieve 50% adsorbate breakthrough, (τ) agreed closely with the experimental data (τ50% exp.) whose value is 298. While Adams-Borhat model, gave 35.7885 as the volumetric sorption capacity of the bed (N 0 ). This implies that the column has reached first saturation level. As such AWC is effective for the removal of MB and the selected kinetic models can be used to explain the column behaviours for the removal of MB and also to predict the large scale industrial application of the process.
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