Search results for " Fragmentation patterns"

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Structure, stability, and fragmentation of sodium bis(2-ethylhexyl)sulfosuccinate negatively charged aggregates in vacuo by MD simulations.

2014

Negatively charged supramolecular aggregates formed in vacuo by n bis(2-ethylhexyl)sulfosuccinate (AOT(-)) anions and n + n(c) sodium counterions (i.e., [AOT(n) Na(n+nc)](nc)) have been investigated by molecular dynamics (MD) simulations for n = 1 to 20 and n(c) = -1 to -5. By comparing the maximum excess charge values of negatively and positively charged AOTNa aggregates, it is found that the charge storage capability is higher for the latter systems, the difference decreasing as the aggregation number increases. Statistical analysis of physical properties like gyration radii and moment of inertia tensors of aggregates provides detailed information on their structural properties. Even for …

SodiumSupramolecular chemistryMolecular Conformationchemistry.chemical_elementFragmentation patternsMolecular Dynamics SimulationAOTNa Self-assembling Charged reverse micelles Molecular dynamics simulation (MD) Supramolecular aggregates in vacuo Fragmentation patternsMicelleMolecular dynamicsSurface-Active AgentsPulmonary surfactantStructural BiologyAotNa; self-assembling; charged revrse micelle; Molecular Dynamics simulations; Supramolecular aggregates in vacuo; Fragmentation patternsSpectroscopyAlkylMicellesSettore CHIM/02 - Chimica Fisicachemistry.chemical_classificationIonsDioctyl Sulfosuccinic AcidAggregation numberAotNacharged revrse micelleself-assemblingSupramolecular aggregates in vacuoCrystallographychemistryThermodynamicsMolecular Dynamics simulationsCounterionJournal of the American Society for Mass Spectrometry
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