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• W2334280116 endingPage "12033" @default.
• W2334280116 startingPage "12025" @default.
• W2334280116 abstract "Electrospray ionization (ESI) produces desolvated ions from solution phase analytes for mass spectrometric detection. The final steps of gas phase ion formation from nanometer-sized solvent droplets remain a matter of debate. According to the ion evaporation model (IEM), analytes are ejected from the droplet surface via field emission, whereas the charged residue model (CRM) envisions that ions are released upon droplet evaporation to dryness. Exposure of salt solutions to ESI conditions produces a range of cluster ions. Despite the rich literature on these systems, it is still unclear if these salt clusters form via the CRM or the IEM. The current study explores the formation of Na(n)Cl(m)((n-m)+) clusters from aqueous sodium chloride solution under positive and negative polarity conditions. Molecular dynamics (MD) methods are used for simulating the temporal evolution of charged NaCl-containing water droplets. A trajectory stitching approach is developed for continuously removing evaporated moieties from the simulation, thereby dramatically reducing computational cost. In addition, this procedure ensures adequate temperature control and eliminates evaporative cooling that would otherwise slow down the process. Continuous water evaporation leads to progressive droplet shrinkage, while the emission of solvated single ions ensures that the system remains at ca. 90% of the Rayleigh limit. Early during the process all ions in the droplet behave as freely dissolved species, but after a few nanoseconds at 370 K the systems gradually morph into amorphous wet salt aggregates. Ultimately, free Na(n)Cl(m)((n-m)+) clusters form as the last solvent molecules evaporate. Our data therefore provide direct evidence that sodium chloride cluster formation during ESI proceeds via the CRM. The IEM nonetheless plays an ancillary role, as it allows the system to shed charge (mostly in the form of hydrated Na(+) or Cl(-)) during droplet shrinkage. It appears that this study marks the first successful MD simulation of complete CRM processes." @default.
• W2334280116 created "2016-06-24" @default.
• W2334280116 creator A5019862287 @default.
• W2334280116 creator A5024487635 @default.
• W2334280116 creator A5043420751 @default.
• W2334280116 date "2014-10-02" @default.
• W2334280116 modified "2023-10-18" @default.
• W2334280116 title "Molecular Dynamics Simulations of the Electrospray Process: Formation of NaCl Clusters via the Charged Residue Mechanism" @default.
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• W2334280116 doi "https://doi.org/10.1021/jp507635y" @default.
• W2334280116 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25242574" @default.
• W2334280116 hasPublicationYear "2014" @default.
• W2334280116 type Work @default.
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