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Chemicals, plastics and rubber industries

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Ion chemistry of 1H-1,2,3-triazole

Article Abstract:

Photoelectron-imaging spectroscopy, flowing afterglow-photoelectron spectroscopy and the flowing afterglow-selected ion flow tube technique and electronic structure calculations are used for studying the mechanism of the reaction of the hydroxide ion (H[O.sup.-]) with 1H-1,2,3-triazole. Deprotonation of 1H-1,2,3-triazole at the C5 position has initiated fragmentation of the ring structure to yield a minor product, the ketenimine anion.

Hydroxides, Properties

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Equilibrium distributions of dipalmitoyl phosphatidylcholine and dilauroyl phosphatidylcholine in a mixed lipid bilayer: Atomistic semigrand canonical ensemble simulations

Article Abstract:

A hybrid Monte Carlo (MC)-molecular dynamics (MD) semigrand ensemble method is used in the simulation of a bidisperse mixed bilayer of phosphatidylcholine lipids. The dipalmitoyl phosphatidylcholine-dilauroyl phosphatidylcholine (DPPC-DLPC) mixed bilayer consists of two saturated acyl tails attached to identical glycero-phosphatidylcholine head-groups and they are both in the fluid phase at the simulation temperature of 323 K.

Analysis, Phospholipids, Molecular dynamics, Transport theory, Monte Carlo method, Monte Carlo methods, Mechanical properties, Structure

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Benzotriazole adsorption on Cu2O (III) surfaces: A first-principles study

Article Abstract:

The adsorption of benzotriazole (BTAH) on Cu2O (III) was investigated using the first-principles density functional theory calculations. The results show that BTAH can be firmly chemisorbed onto the surface, and the chemisorption is due to the combined effect of a chemical bond with surface copper cation through nitrogen sp2 lone pairs and a hydrogen bond with a surface oxygen anion through C-H or N-H protons.

Photons, Copper

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