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Title: Molecular Dynamics Simulations of the Solution-Air Interface of Aqueous Sodium Nitrate

Abstract

Molecular dynamics simulations have been used to investigate the behavior of aqueous sodium nitrate in interfacial environments. Polarizable potentials for the water molecules and the nitrate ion in solution were employed. Calculated surface tension data at several concentrations are in good agreement with measured surface tension data. The surface potential of NaNO3 solutions at two concentrations also compare favorably with experimental measurements. Density profiles suggest that NO3 - resides primarily below the surface of the solutions over a wide range of concentrations. When the nitrate anions approach the surface of the solution, they are significantly undercoordinated compared to in the bulk, and this may be important for reactions where solvent cage effects play a role, such as photochemical processes. Surface water orientation is perturbed by the presence of nitrate ions, and this has implications for experimental studies that probe interfacial water orientation. Nitrate ions near the surface also have a preferred orientation that places the oxygen atoms in the plane of the interface. The availability of NO3 - for reaction at the surface of aerosols in the atmosphere is discussed. The work at Pacific Northwest National Laboratory was performed under the auspices of the Division of Chemical Sciences, Office ofmore » Basic Energy Sciences, U.S. Department of Energy. Pacific Northwest National Laboratory is operated by Battelle for the Department of Energy.« less

Authors:
; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
909472
Report Number(s):
PNNL-SA-53223
KC0301020; TRN: US200722%%1100
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Physical Chemistry A, 111(16):3091-3098; Journal Volume: 111; Journal Issue: 16
Country of Publication:
United States
Language:
English
Subject:
54 ENVIRONMENTAL SCIENCES; AEROSOLS; SODIUM NITRATES; SURFACE POTENTIAL; SURFACE TENSION; SURFACE WATERS; MOLECULAR DYNAMICS METHOD; AIR-WATER INTERACTIONS; AQUEOUS SOLUTIONS; INTERFACES; ATMOSPHERIC CHEMISTRY

Citation Formats

Thomas, Jennie L., Roeselova, Martina, Dang, Liem X., and Tobias, Douglas J. Molecular Dynamics Simulations of the Solution-Air Interface of Aqueous Sodium Nitrate. United States: N. p., 2007. Web. doi:10.1021/jp0683972.
Thomas, Jennie L., Roeselova, Martina, Dang, Liem X., & Tobias, Douglas J. Molecular Dynamics Simulations of the Solution-Air Interface of Aqueous Sodium Nitrate. United States. doi:10.1021/jp0683972.
Thomas, Jennie L., Roeselova, Martina, Dang, Liem X., and Tobias, Douglas J. Thu . "Molecular Dynamics Simulations of the Solution-Air Interface of Aqueous Sodium Nitrate". United States. doi:10.1021/jp0683972.
@article{osti_909472,
title = {Molecular Dynamics Simulations of the Solution-Air Interface of Aqueous Sodium Nitrate},
author = {Thomas, Jennie L. and Roeselova, Martina and Dang, Liem X. and Tobias, Douglas J.},
abstractNote = {Molecular dynamics simulations have been used to investigate the behavior of aqueous sodium nitrate in interfacial environments. Polarizable potentials for the water molecules and the nitrate ion in solution were employed. Calculated surface tension data at several concentrations are in good agreement with measured surface tension data. The surface potential of NaNO3 solutions at two concentrations also compare favorably with experimental measurements. Density profiles suggest that NO3 - resides primarily below the surface of the solutions over a wide range of concentrations. When the nitrate anions approach the surface of the solution, they are significantly undercoordinated compared to in the bulk, and this may be important for reactions where solvent cage effects play a role, such as photochemical processes. Surface water orientation is perturbed by the presence of nitrate ions, and this has implications for experimental studies that probe interfacial water orientation. Nitrate ions near the surface also have a preferred orientation that places the oxygen atoms in the plane of the interface. The availability of NO3 - for reaction at the surface of aerosols in the atmosphere is discussed. The work at Pacific Northwest National Laboratory was performed under the auspices of the Division of Chemical Sciences, Office of Basic Energy Sciences, U.S. Department of Energy. Pacific Northwest National Laboratory is operated by Battelle for the Department of Energy.},
doi = {10.1021/jp0683972},
journal = {Journal of Physical Chemistry A, 111(16):3091-3098},
number = 16,
volume = 111,
place = {United States},
year = {Thu Apr 26 00:00:00 EDT 2007},
month = {Thu Apr 26 00:00:00 EDT 2007}
}