The study examined corrosion inhibition of corrosion inhibition of 5-methyl-2H-imidazol-4-carboxaldehyde and 1H-Indole-3-carboxaldehyde on mild steel in acidic medium using weight loss and Density Functional Theory (DFT) methods. DFT calculations were carried out at B3LYP/6-31+G** level of theory in aqueous medium on the molecular structures to describe electronic parameters. The values of ther...

The study examined corrosion inhibition of corrosion inhibition of 5-methyl-2H-imidazol-4-carboxaldehyde and 1H-Indole-3-carboxaldehyde on mild steel in acidic medium using weight loss and Density Functional Theory (DFT) methods. DFT calculations were carried out at B3LYP/6-31+G** level of theory in aqueous medium on the molecular structures to describe electronic parameters. The values of ther...

Motivated by nonlinear elasticity theory, we study deformations that are weakly approximately differentiable, orientation-preserving and one-to-one almost everywhere, and in addition have finite surface energy. This surface energy is a functional E introduced by the authors in a previous paper, and has connections with the theory of currents. In the present paper we prove that E measures exactl...

In this research, the interactions of HCN gas with pristine, Ga-, N- and GaN-doped of boron phosphide nanotube (BPNTs) were investigated by using density function theory (DFT). The structure, electrical and NQR parameters, quantum descriptors involving energy gap, global hardness, global softness, electrophilicity, electronic chemical potential and electronegativity were calculated. The adsorpt...

Ultrafast laser spectroscopy has extended reaction-dynamic studies into the dcosecond and femtosecond time domain. allowing for experimintal observations of transitory fragments that occur during collision or half-collision. This ability to observe molecular reactions allows real-time viewing of energy redistributions, measurements of state-to-state rates, and tests of microscopic statistical t...

Classical nucleation theory is notoriously inaccurate when using the macroscopic surface free energy for a planar interface. We examine the size dependence of the surface free energy for TIP4P/2005 water nanodroplets (radii ranging from 0.7 to 1.6 nm) at 300 K with the mitosis method, that is, by reversibly splitting the droplets into two subclusters. We calculate the Tolman length to be -0.56 ...

The adsorption behavior of Benzimidazol-2-one (Bz), 5-Methylbenzimidazol-2-one(CH3Bz) and 5-Chlorobenzimidazol-2-one (ClBz) as inhibitors for mild steel corrosion in HCl 1M have been studied computationally using density functional theory (DFT) calculations with the hybrid B3LYP functional. The calculations were focused on the protonated forms of the molecules under study, seeing tha...

In the present study we focused on the electronic and structural properties of Na and Mg adsorption on the surface of the (6, 6) armchair SiCNTs. The adsorption energy (Eads), band gap energy (Eg), partial density of state (PDOS), chemical potential (μ), global hardness (η), electrophilicity index (ω), global softness (S), work function values (φ) and work function change (Δφ) are calculated by...