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Ion Pairing in Molecular Simulations of Aqueous Alkali Halide Solutions
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This article has been cited by 4 ACS Journal articles (4 most recent appear below).
Ambient Pressure X-ray Photoelectron Spectroscopy and Molecular Dynamics Simulation Studies of Liquid/Vapor Interfaces of Aqueous NaCl, RbCl, and RbBr Solutions
Ming Hsin Cheng, Karen M. Callahan, Alexandria M. Margarella, Douglas J. Tobias, and John C. Hemminger , Hendrik Bluhm , Maria J. KrischThe Journal of Physical Chemistry C2012 Article ASAPAmbient Pressure X-ray Photoelectron Spectroscopy and Molecular Dynamics Simulation Studies of Liquid/Vapor Interfaces of Aqueous NaCl, RbCl, and RbBr Solutions
Ming Hsin Cheng, Karen M. Callahan, Alexandria M. Margarella, Douglas J. Tobias, and John C. Hemminger , Hendrik Bluhm , Maria J. KrischThe Journal of Physical Chemistry C2012 Article ASAPAmbient pressure X-ray photoelectron spectroscopy (AP-XPS) was used to explore ion behavior at liquid/vapor interfaces of aqueous NaCl, RbCl, and RbBr solutions. Interfacial depth profiles of ions were obtained from XPS spectra at a series of ...
Classic Force Field for Predicting Surface Tension and Interfacial Properties of Sodium Dodecyl Sulfate
Tao Cheng, Qing Chen, Feng Li, and Huai SunThe Journal of Physical Chemistry B2010 114 (43), 13736-13744Classic Force Field for Predicting Surface Tension and Interfacial Properties of Sodium Dodecyl Sulfate
Tao Cheng, Qing Chen, Feng Li, and Huai SunThe Journal of Physical Chemistry B2010 114 (43), 13736-13744A classical force field capable for accurately predicting surface tensions, surface concentration, and other interfacial properties is reported for sodium dodecyl sulfate (SDS). This force field is proposed by combining parameters from well established ...
Designing Heteropolymers To Fold into Unique Structures via Water-Mediated Interactions
Sumanth N. Jamadagni, Christian Bosoy, and Shekhar GardeThe Journal of Physical Chemistry B2010 114 (42), 13282-13288Designing Heteropolymers To Fold into Unique Structures via Water-Mediated Interactions
Sumanth N. Jamadagni, Christian Bosoy, and Shekhar GardeThe Journal of Physical Chemistry B2010 114 (42), 13282-13288Hydrophobic homopolymers collapse into globular structures in water driven by hydrophobic interactions. Here we employ extensive molecular dynamics simulations to study the collapse of heteropolymers containing one or two pairs of oppositely charged ...
Effect of Water Polarizability on the Properties of Solutions of Polyvalent Ions: Simulations of Aqueous Sodium Sulfate with Different Force Fields
Erik Wernersson and Pavel JungwirthJournal of Chemical Theory and Computation2010 6 (10), 3233-3240Effect of Water Polarizability on the Properties of Solutions of Polyvalent Ions: Simulations of Aqueous Sodium Sulfate with Different Force Fields
Erik Wernersson and Pavel JungwirthJournal of Chemical Theory and Computation2010 6 (10), 3233-3240We show that aqueous sodium sulfate solutions exhibit an unrealistically large degree of ion pairing and clustering when modeled using nonpolarizable force fields, with clusters resembling precipitate readily forming in a 0.5 m solution at ambient ...
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- Published In Issue November 05, 2009
- Article ASAPOctober 07, 2009
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