Search results for "AOTNa"

showing 3 items of 3 documents

A molecular dynamics study of structure, stability and fragmentation patterns of sodium bis(2-ethylhexyl)sulfosuccinate positively charged aggregates…

2011

Positively charged supramolecular aggregates formed in vacuo by n AOTNa (sodium bis(2-ethylhexyl)sulfosuccinate) molecules and n(c) additional sodium ions, i.e. [AOT(n)Na(n+n(c))](n(c)), have been investigated by molecular dynamics (MD) simulations for n = 1-20 and n(c) = 0-5. Statistical analysis of physical quantities like gyration radii, atomic B-factors and moment of inertia tensors provides detailed information on their structural and dynamical properties. Even for n(c) = 5, all stable aggregates show a reverse micelle-like structure with an internal solid-like core including sodium counterions and surfactant polar heads surrounded by an external layer consisting of the surfactant alky…

Ionschemistry.chemical_classificationDioctyl Sulfosuccinic AcidChemistryStereochemistrySodiumTemperatureSupramolecular chemistryGeneral Physics and Astronomychemistry.chemical_elementmolecular dynamics AOTNa fragmentationMolecular Dynamics SimulationGyrationIonMolecular dynamicsChemical physicsThermodynamicsMoleculePhysical and Theoretical ChemistryCounterionAlkylSettore CHIM/02 - Chimica FisicaPhysical Chemistry Chemical Physics
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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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Molecular dynamics of electrosprayed water nanodroplets containing sodium bis(2-ethylhexyl)sulfosuccinate

2013

The behavior of aqueous solutions of sodium bis(2-ethylhexyl)sulfosuccinate (AOTNa) subject to electrospray ionization (ESI) has been investigated by molecular dynamics (MD) simulations at three temperatures (350, 500 and 800 K). We consider several types of water nanodroplets containing AOTNa molecules and composed of a fixed number of water molecules (1000), N(AOT)(0) AOT(-) anions (N(AOT)(0) =  0, 5, 10) and N(Na)(0) sodium ions (N(Na)(0) =  0, 5, 10, 15, 20): in a short time scale (less than 1 ns), the AOTNa molecules, initially forming direct micelles in the interior of the water nanodroplets, are observed in all cases to diffuse nearby the nanodroplet surface, so that the hydrophilic …

aqueous nanodropletsDioctyl Sulfosuccinic AcidSpectrometry Mass Electrospray Ionizationaqueous nanodropletelectrospray ionizationWaterAOTNa; electrospray ionization; aqueous nanodroplets; charged reversemicelle-like aggregates;molecular dynamics simulationAOTNaelectrospray ionizationaqueous nanodropletscharged reverse micelle-like aggregatesmolecular dynamics simulationcharged reverse micelle-like aggregatescharged reversemicelle-like aggregatemolecular dynamics simulationAOTNaNanoparticlesParticle SizeMicellesSettore CHIM/02 - Chimica Fisica
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