Monte Carlo and DFT calculations on the corrosion inhibition efficiency of some benzimide molecules

Dyari Mustafa Mamand — 2023-06-05

Calculations using density functional theory (DFT) and Monte Carlo methods were performed on 2-methylbenzimidazole, 2-mercaptobenzimidazole, 2-aminobenzimidazole, benzotriazole, and benzimidazole to determine their corrosion inhibition efficiency. The molecular structure was optimized geometrically using DFT calculations at the B3LYP/6– 311 G++(d,p) and b2plypd3/aug-cc-pvdz basis set level in protonated and non-protonated species in gas and water. In this study, HOMO, LUMO, bandgap, ionization energy, electronegativity, hardness, softness, electrophilicity and nucleophilicity, electron transfer, back donation energy and condensed Fukui indices are used to assess a molecule's local reactivity. Theoretical investigations can precisely establish the geometrical dimensions of a molecule and correctly explain the quantum properties of inhibitors. The mechanism of interaction between inhibitors and metal surfaces in a specified molecule is studied using molecular dynamics. The benzimidazole functional groups absorbed energy linearly on metal surfaces, with quantum characteristics determined using density functional theory and an ab initio technique. Importantly, the findings of this conceptual model are consistent with the corrosion inhibition efficiency of earlier experimental investigations.

Hydrothermal treatment of rice straw for carbohydrate production

Enkhtur Munkhbat — 2023-06-05

This study focused on the effect of hydrothermal (HT) treatment at 180 – 210 °C for holding 0 - 15 min on the solubilization of rice straw and the changes of HT residue. The optimum treatment conditions for the highest solubilization and solid reduction of rice straw was 210 °C for holding 0 min. Under this condition, the extraction yield and total organic carbon (TOC) concentration of the HT liquid part were the highest, about 44% and 7850 mg/L, respectively. The dry residue showed that the HT conditions above 200 °C for holding a short time were more efficient, which was confirmed by FT-IR and the changes of surface morphology under microscope. The reactor headspace could be an important factor because HT treatment with a lower headspace (HTp210-0(15)) yielded more soluble carbohydrate under the test conditions. Also, energy input calculated based on the 1 ton removed hemicellulose (extraction yield) in the headspace experiments proved this finding.

Mongolian Journal of Chemistry

Monte Carlo and DFT calculations on the corrosion inhibition efficiency of some benzimide molecules

Hydrothermal treatment of rice straw for carbohydrate production