Corrosion Inhibition Properties of Phenyl Phthalimide Derivatives against Carbon Steel in the Acidic Medium: DFT, MP2, and Monte Carlo Simulation Studies.

The effectiveness of phenyl phthalimide and its derivatives at preventing corrosion of carbon steel has been tested experimentally using gravimetric and electrochemical measurements. However, experimental studies have not thoroughly explained the structural patterns and coating mechanisms of phenyl phthalimide and its derivatives during corrosion inhibition. In this study, the density functional theory (DFT), ab initio MP2, and Monte Carlo simulation are applied to study phenyl phthalimide (PP) and its derivatives as corrosion inhibitors of carbon steel.

Green Synthesis of Silver Nanoparticles Coated by Water Soluble Chitosan and Its Potency as Non-Alcoholic Hand Sanitizer Formulation.

The synthesis of silver nanoparticles using plant extracts, widely known as a green synthesis method, has been extensively studied. Nanoparticles produced through this method have applications as antibacterial agents. Bacterial and viral infection can be prevented by use of antibacterial agents such as soap, disinfectants, and hand sanitizer.

Cis-2 and trans-2-eisocenoic fatty acids are novel inhibitors for Mycobacterium tuberculosis Protein tyrosine phosphatase A.

Small protein tyrosine phosphatase (PtpA) of Mycobacterium tuberculosis is attributed to the development of latent tuberculosis infection, and hence bocomes an interesting target for drug development. In this communication, inhibition of PtpA by naturally occurring fatty acids cis-2 and trans-2-eicosenoic acid is investigated. Mtb PtpA was heterologously expressed in Escherichia coli, and the activity of PtpA was inhibited by cis-2 and trans-2 eicosenoic fatty acids.

Remarkable conformational flexibility of aqueous 18-crown-6 and its strontium(II) complex-ab initio molecular dynamics simulations.

Ab initio QMCF-MD simulations of aqueous 18-crown-6 (18C6) and strontium(II)-18-crown-6 (18C6-Sr) were performed to gather insight into their hydration properties. Strongly different characteristics were found for the two solutes in terms of structure and dynamics such as H-bonding. They, however, have in common that their backbone shows high flexibility in aqueous medium, adopting structures significantly differing from idealized gas phase geometries.