Disintegration mechanisms of charged aqueous nanodroplets studied by simulations and analytical models
Article Abstract:
Molecular dynamics (MD) simulations were used to study the mechanism of fragmentation processes in aqueous nanodroplets charged with ions. The droplets were observed to give birth mainly to solvated single ions and to only very few daughter droplets with two ions with several solvent molecules.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Quantitative characterization of ion pairing and cluster formation in strong 1:1 electrolytes
Article Abstract:
A study results show that all-atom molecular dynamics simulations of aqueous strong 1:1 electrolytes reproducibly exhibit significant degree of ion pairing and clustering as a consequence of the balance between favorable electrostatic interactions and unfavorable partial desolvation of ions.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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Parameters of monovalent ions in the AMBER-99 forcefield: assessment of inaccuracies and proposed improvements
Article Abstract:
The accuracy and reliability of ion parameters in the AMBER-99 forcefield is examined. Physical inaccurate behavior of strong 1:1 electrolytes is observed in ion parameters in the AMBER-99 forcefield.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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