Document Detail

Molecular Dynamics Simulations to Examine Structure, Energetics and Evaporation/Condensation Dynamics in Small Charged Clusters of Water or Methanol Containing a Single Monoatomic Ion.
MedLine Citation:
PMID:  23030044     Owner:  NLM     Status:  Publisher    
We study small clusters of water or methanol containing a single Ca(2+), Na(+) or Cl(-) ion with classical molecular dynamics simulations, using models which incorporate polarizability via the Drude oscillator framework. Evaporation and condensation of solvent from these clusters is examined in two systems: 1) for isolated clusters initially prepared at different temperatures, 2) with a surrounding inert (Ar) gas of varying temperature. We examine these clusters over a range of sizes, from almost bare ions up to 40 solvent molecules. We report data on the evaporation and condensation of solvent from the clusters, and argue that the observed temperature dependence of evaporation in the smallest clusters demonstrates that the presence of heated gas alone cannot, in most cases, solely account for bare ion production in electrospray ionization (ESI), neglecting the key contribution of the electric field. We also present our findings on the structure and energetics of the cluster as a function of cluster size. Our data agrees well with the abundant literature on hydrated ion clusters, and offers some novel insight into the structure of methanol and ion clusters, especially those with a Cl(-) anion, where we observe the presence of chain-like structures of methanol molecules. Finally, we provide some data on the re-parameterizations necessary to simulate ions in methanol using the separately developed Drude oscillator models for methanol and for ions in water.
Christopher David Daub; Natalie Mary Cann
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-10-2
Journal Detail:
Title:  The journal of physical chemistry. A     Volume:  -     ISSN:  1520-5215     ISO Abbreviation:  J Phys Chem A     Publication Date:  2012 Oct 
Date Detail:
Created Date:  2012-10-3     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9890903     Medline TA:  J Phys Chem A     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
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