Abstract Background Corrosion is a threat to material strength and durability. Electron-rich organic inhibitor may offer good corrosion mitigation potentials. In this work, anti-corrosion potentials of nine derivatives 1H-indene-1,3-dione have been investigated using density functional theory (DFT) approach molecular dynamics (MD) simulation. Chemical reactivity descriptors like energies lowest...

A combined experimental and kinetic modeling study is carried out to explore the influences of acetylene ethylene addition on species formation from toluene pyrolysis. Experiments are conducted separately with four different argon-diluted binary toluene/C2 mixtures in a single pulse shock tube at nominal pressure 20 bar over temperature range 1150?1650 K. All contain about 100 ppm amounts C2 fu...

We report the influence of different polymer purification procedures on the photovoltaic performance of bulk heterojunction solar cells formed from binary blends of poly(3-hexylthiophene) (P3HT) and fullerenes. Selective Soxhlet extractions and metal scavenging agents were used to remove residual monomer, magnesium salt by-products and catalyst from high-weight P3HT (Mw 121 kg/mol, PDI 1.8, RR ...

The infrared (IR) spectroscopy of the alkyl CH stretch region (2750-3000 cm(-1)) of a series of bicyclic hydrocarbons and free radicals has been studied under supersonic expansion cooling in the gas phase, and compared with a theoretical model that describes the local mode stretch-bend Fermi resonance interactions. The double resonance method of fluorescence-dip infrared (FDIR) spectroscopy was...

In this study we propose a theoretical-computational method, essentially based on molecular dynamics simulations and quantum-chemical calculations, for modelling the photo-induced charge separation (CS) and the subsequent charge recombination (CR) processes in solution. In particular we have reproduced the low-energy UV-Vis spectra of systems composed by an aromatic species (Ar = benzene or ind...