Polarizability of the nitrate anion and its solvation at the air/water interface

Salvador, Pedro; Curtis, Joseph E.; Tobias, Douglas J.; Jungwirth, Pavel

doi:10.1039/b304537d

Cited by 143Advanced Chemical Physics StudiesSpectroscopy and Quantum Chemical StudiesAdvanced Physical and Chemical Molecular Interactions

Polarizability of the nitrate anion and its solvation at the air/water interface

Salvador, Pedro, Curtis, Joseph E., Tobias, Douglas J., Jungwirth, Pavel·2003·Physical Chemistry Chemical Physics

DOI 10.1039/b304537d

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Abstract

The anisotropic molecular polarizability of the nitrate anion and its decomposition into atomic contributions is studied using ab initio quantum chemistry and the Atoms in Molecules theory. Aqueous solvation of NO3− in interfacial environments is investigated by a Car–Parrinello molecular dynamics simulation of a cluster, and classical molecular dynamics of an extended slab system with bulk interfaces using a polarizable force field based on the Atoms in Molecules analysis. Both in aqueous clusters and in systems with extended interfaces the nitrate anion clearly prefers interfacial over bulk solvation. This is primarily due to its large value of molecular polarizability, the gas phase value of which is reduced by only 5–10% in the aqueous environment. For polarizable force field simulations of ionic solvation, we recommend to cast the NO3− polarizability into three equal contributions of roughly 1.3 Å3 placed on the oxygen atoms of the anion.

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The Dubinin-Radushkevich model might not be suitable to describe Cr(VI) sorption because of the very low E value.
“The most favorable mechanism in this study was physical sorption because the E value of TWB and RHB was 0.01 kJ g À1 but owing to very low E value this model might not be suitable to describe the Cr(VI) sorption [54].”
From Adsorption-reduction performance of tea waste and rice husk biochars for Cr(VI) elimination from wastewater (2020) · cites this paper as [54]
The most favorable sorption mechanism in this study was physical sorption, based on the Dubinin-Radushkevich E value of 0.01 kJ/g for TWB and RHB.
“The most favorable mechanism in this study was physical sorption because the E value of TWB and RHB was 0.01 kJ g À1 but owing to very low E value this model might not be suitable to describe the Cr(VI) sorption [54].”
From Adsorption-reduction performance of tea waste and rice husk biochars for Cr(VI) elimination from wastewater (2020) · cites this paper as [54]

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“The most favorable mechanism in this study was physical sorption because the E value of TWB and RHB was 0.01 kJ g (cid:1) 1 but owing to very low E value this model might not be suitable to describe the Cr(VI) sorption [54].”
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Authors: Salvador, P., Curtis, J. E., Tobias, D. J., & Jungwirth, P.
Affiliations: Czech Academy of Sciences (CZ)
University of California, Irvine (US)
Corresponding author: Jungwirth, Pavel
ORCID: Salvador, Pedro
Curtis, Joseph E.
Tobias, Douglas J.
Jungwirth, Pavel
Venue: Physical Chemistry Chemical Physics
Publisher: Royal Society of Chemistry (RSC)
Published: 2003
Volume: 5
Issue: 17
Pages: 3752
ISSN: 1463-9076 (ISSN-L)
1463-9084
DOI: 10.1039/b304537d
OpenAlex: W1972445349
Cited by: 143
References: 32
Citations by year: 2026: 1 · 2025: 5 · 2024: 8 · 2023: 7 · 2022: 4 · 2021: 4 · 2020: 4 · 2019: 1 · 2018: 2 · 2017: 3 · 2016: 1 · 2015: 6 · 2014: 9 · 2013: 6 · 2012: 6
FWCI: 6.76
Type: journal article
Language: en
Open access: closed
Locations: Physical Chemistry Chemical Physics (publishedVersion)
Funders: National Science Foundation
University of Pittsburgh
Topics: Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Spectroscopy and Quantum Chemical Studies
Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Advanced Physical and Chemical Molecular Interactions
Keywords: nitrate anion, molecular polarizability, polarizability anisotropy, atoms in molecules analysis, water solvation, air-water interface, interfacial solvation, polarizable force field, ion solvation

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Polarizability of the nitrate anion and its solvation at the air/water interface

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