How does ammonium dynamically interact with benzene in aqueous media? A first principle study using the Car-Parrinello molecular dynamics method

Article Abstract:

The Car-Parrinello molecular dynamics (CPMD) method is used to study the dynamic characteristics of the cation-pi interaction between ammonium and benzene in gaseous and aqueous media. This method has provided strong evidence that cation-pi interactions might take place even on the surface of proteins or nucleic acids in an aqueous environment.

Nitrogenous Fertilizer Manufacturing, Petrochemical Manufacturing, Benzene, Nitrogenous fertilizers, Ammonia, Analysis, Molecular dynamics

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A reinterpretation of the hydration of micelles of dodecyltrimethylammonium bromide and chloride in aqueous solution

Article Abstract:

The reinterpretation of the hydration of dodecyltrimethylammonium (DTAB) micelles in aqueous solution is presented. The results show that a simple model of the hydration of micelles that is successful in anionic micelles is also successful in DTAB.

Science & research, Research, Bromides, Chlorides, Aqueous solution reactions, Dichloropropane, Bromides (Chemistry)

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