An investigation of aqueous ammonium nitrate aerosols with soft X-ray spectroscopy

Weeraratna, Chaya; Kostko, O; Ahmed, M

doi:10.1080/00268976.2021.1983058

Title: An investigation of aqueous ammonium nitrate aerosols with soft X-ray spectroscopy

Abstract

Aqueous aerosols are important in atmospheric chemistry, drug delivery, and human health. X-ray photoelectron spectroscopy (XPS), a surface-sensitive technique and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy which informs on the bulk, is deployed to study the solvation of ammonium nitrate (NH₄NO₃). Aerosolised solutions of NH₄NO₃ were introduced into a photoelectron spectrometer via an aerodynamic lens, and interrogated with soft X-ray photons, the resulting electrons were imaged via velocity map imaging. Density functional theory calculations were performed to compare with the measured binding energies of NH₄⁺ and NO₃^- solvated in water. The results reveal that the nitrate anion has a slight propensity for the surface, while both ammonium and nitrate ions are present in equal measure in the bulk.

Authors:

^[1];

^[1]

Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Publication Date:: Mon Sep 27 00:00:00 EDT 2021

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

OSTI Identifier:: 1829206

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Molecular Physics

Additional Journal Information:: Journal Volume: 120; Journal Issue: 1-2; Journal ID: ISSN 0026-8976

Publisher:: Taylor & Francis

Country of Publication:: United States

Language:: English

Subject:: 74 ATOMIC AND MOLECULAR PHYSICS; ammonium nitrate; x-ray photoelectron spectroscopy; near-edge x-ray absorption spectroscopy; velocity map imaging

Citation Formats


                    Weeraratna, Chaya, Kostko, O, and Ahmed, M. An investigation of aqueous ammonium nitrate aerosols with soft X-ray spectroscopy.  United States: N. p., 2021. 
Web.  doi:10.1080/00268976.2021.1983058.

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                    Weeraratna, Chaya, Kostko, O, & Ahmed, M. An investigation of aqueous ammonium nitrate aerosols with soft X-ray spectroscopy.  United States.  https://doi.org/10.1080/00268976.2021.1983058

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                    Weeraratna, Chaya, Kostko, O, and Ahmed, M. Mon .  
"An investigation of aqueous ammonium nitrate aerosols with soft X-ray spectroscopy".  United States.  https://doi.org/10.1080/00268976.2021.1983058.  https://www.osti.gov/servlets/purl/1829206.

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@article{osti_1829206,

  title        = {An investigation of aqueous ammonium nitrate aerosols with soft X-ray spectroscopy},

  author       = {Weeraratna, Chaya and Kostko, O and Ahmed, M},

  abstractNote = {Aqueous aerosols are important in atmospheric chemistry, drug delivery, and human health. X-ray photoelectron spectroscopy (XPS), a surface-sensitive technique and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy which informs on the bulk, is deployed to study the solvation of ammonium nitrate (NH4NO3). Aerosolised solutions of NH4NO3 were introduced into a photoelectron spectrometer via an aerodynamic lens, and interrogated with soft X-ray photons, the resulting electrons were imaged via velocity map imaging. Density functional theory calculations were performed to compare with the measured binding energies of NH4+ and NO3- solvated in water. The results reveal that the nitrate anion has a slight propensity for the surface, while both ammonium and nitrate ions are present in equal measure in the bulk.},

  doi          = {10.1080/00268976.2021.1983058},

  journal      = {Molecular Physics},

  number       = 1-2,

  volume       = 120,

  place        = {United States},

  year         = {Mon Sep 27 00:00:00 EDT 2021},

  month        = {Mon Sep 27 00:00:00 EDT 2021}

}

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Title: An investigation of aqueous ammonium nitrate aerosols with soft X-ray spectroscopy

Abstract

Citation Formats

Benchmark binding energies of ammonium and alkyl-ammonium ions interacting with water. Are ammonium–water hydrogen bonds strong? journal, January 2015

Properties of aqueous nitrate and nitrite from x-ray absorption spectroscopy journal, August 2015

Quantitative electron spectroscopy of surfaces: A standard data base for electron inelastic mean free paths in solids journal, February 1979

Velocity map imaging of inelastic and elastic low energy electron scattering in organic nanoparticles journal, November 2019

A global model simulation of present and future nitrate aerosols and their direct radiative forcing of climate journal, January 2014

Local electronic structure of histidine in aqueous solution journal, January 2021

Aqueous Solvation of Ammonia and Ammonium: Probing Hydrogen Bond Motifs with FT-IR and Soft X-ray Spectroscopy journal, August 2017

On rotational dynamics of an NH4+ ion in water journal, May 2003

Liquid–liquid phase separation in particles containing organics mixed with ammonium sulfate, ammonium bisulfate, ammonium nitrate or sodium chloride journal, January 2013

Hydration of NH 4 + in Water: Bifurcated Hydrogen Bonding Structures and Fast Rotational Dynamics journal, September 2020

Surface Behavior of Hydrated Guanidinium and Ammonium Ions: A Comparative Study by Photoelectron Spectroscopy and Molecular Dynamics journal, June 2014

Probing the Electronic Structure of Bulk Water at the Molecular Length Scale with Angle-Resolved Photoelectron Spectroscopy journal, June 2020

Interfacial and bulk properties of concentrated solutions of ammonium nitrate journal, January 2020

Hydration properties determining the reactivity of nitrite in aqueous solution journal, January 2014

Symmetry Breaking and Hydration Structure of Carbonate and Nitrate in Aqueous Solutions: A Study by Ab Initio Quantum Mechanical Charge Field Molecular Dynamics journal, November 2011

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Coupling a versatile aerosol apparatus to a synchrotron: Vacuum ultraviolet light scattering, photoelectron imaging, and fragment free mass spectrometry journal, April 2006

Model simulation of ammonium and nitrate aerosols distribution in the Euro-Mediterranean region and their radiative and climatic effects over 1979–2016 journal, January 2019

Soft X-ray spectroscopy of nanoparticles by velocity map imaging journal, July 2017

Finite slice analysis (FINA) of sliced and velocity mapped images on a Cartesian grid journal, August 2017

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Structure, stability, and infrared spectroscopy of (H2O)nNH4+ clusters: A theoretical study at zero and finite temperature journal, October 2008

Ionic Hydrogen-Bond Networks and Ion Solvation. 1. An Efficient Monte Carlo/Quantum Mechanical Method for Structural Search and Energy Computations: Ammonium/Water journal, February 2009

VUV photoelectron imaging of biological nanoparticles: Ionization energy determination of nanophase glycine and phenylalanine-glycine-glycine journal, January 2006

Finite slice analysis (FINA)—A general reconstruction method for velocity mapped and time-sliced ion imaging journal, July 2017

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Ab initio investigation of the energy and electronic evolution upon progressive solvation of ammonium ions journal, December 1975

From atoms to aerosols: probing clusters and nanoparticles with synchrotron based mass spectrometry and X-ray spectroscopy journal, January 2020

Ammonia sources in the California South Coast Air Basin and their impact on ammonium nitrate formation: SOUTH COAST AIR BASIN AMMONIA SOURCES journal, April 2012

An ab initio study of the hydration and ammoniation of ammonium ions journal, January 1974

Electronic structure of aqueous solutions: Bridging the gap between theory and experiments journal, June 2017

On the evaporation of ammonium nitrate aerosol journal, January 1983

Spatial Distribution of Nitrate and Nitrite Anions at the Liquid/Vapor Interface of Aqueous Solutions journal, June 2009

Surface Electric Fields of Aqueous Solutions of NH 4 NO 3 , Mg(NO 3 ) 2 , NaNO 3 , and LiNO 3 : Implications for Atmospheric Aerosol Chemistry journal, October 2014

Ab Initio Simulation of Rotational Dynamics of Solvated Ammonium Ion in Water journal, December 1999

Soft X-ray Spectroscopy of the Amine Group: Hydrogen Bond Motifs in Alkylamine/Alkylammonium Acid–Base Pairs journal, July 2018

Benchmark binding energies of ammonium and alkyl-ammonium ions interacting with water. Are ammonium–water hydrogen bonds strong?
journal, January 2015

Properties of aqueous nitrate and nitrite from x-ray absorption spectroscopy
journal, August 2015

Quantitative electron spectroscopy of surfaces: A standard data base for electron inelastic mean free paths in solids
journal, February 1979

Velocity map imaging of inelastic and elastic low energy electron scattering in organic nanoparticles
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A global model simulation of present and future nitrate aerosols and their direct radiative forcing of climate
journal, January 2014

Local electronic structure of histidine in aqueous solution
journal, January 2021

Aqueous Solvation of Ammonia and Ammonium: Probing Hydrogen Bond Motifs with FT-IR and Soft X-ray Spectroscopy
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On rotational dynamics of an NH4+ ion in water
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Liquid–liquid phase separation in particles containing organics mixed with ammonium sulfate, ammonium bisulfate, ammonium nitrate or sodium chloride
journal, January 2013

Hydration of ${NH}_{4}^{+}$ in Water: Bifurcated Hydrogen Bonding Structures and Fast Rotational Dynamics
journal, September 2020

Surface Behavior of Hydrated Guanidinium and Ammonium Ions: A Comparative Study by Photoelectron Spectroscopy and Molecular Dynamics
journal, June 2014

Probing the Electronic Structure of Bulk Water at the Molecular Length Scale with Angle-Resolved Photoelectron Spectroscopy
journal, June 2020

Interfacial and bulk properties of concentrated solutions of ammonium nitrate
journal, January 2020

Hydration properties determining the reactivity of nitrite in aqueous solution
journal, January 2014

Symmetry Breaking and Hydration Structure of Carbonate and Nitrate in Aqueous Solutions: A Study by Ab Initio Quantum Mechanical Charge Field Molecular Dynamics
journal, November 2011

On NO3−–H2O interactions in aqueous solutions and at interfaces
journal, February 2006

Coupling a versatile aerosol apparatus to a synchrotron: Vacuum ultraviolet light scattering, photoelectron imaging, and fragment free mass spectrometry
journal, April 2006

Model simulation of ammonium and nitrate aerosols distribution in the Euro-Mediterranean region and their radiative and climatic effects over 1979–2016
journal, January 2019

Soft X-ray spectroscopy of nanoparticles by velocity map imaging
journal, July 2017

Finite slice analysis (FINA) of sliced and velocity mapped images on a Cartesian grid
journal, August 2017

Two-dimensional charged particle image inversion using a polar basis function expansion
journal, November 2004

Structure, stability, and infrared spectroscopy of (H2O)nNH4+ clusters: A theoretical study at zero and finite temperature
journal, October 2008

Ionic Hydrogen-Bond Networks and Ion Solvation. 1. An Efficient Monte Carlo/Quantum Mechanical Method for Structural Search and Energy Computations: Ammonium/Water
journal, February 2009

VUV photoelectron imaging of biological nanoparticles: Ionization energy determination of nanophase glycine and phenylalanine-glycine-glycine
journal, January 2006

Finite slice analysis (FINA)—A general reconstruction method for velocity mapped and time-sliced ion imaging
journal, July 2017

A global high-resolution emission inventory for ammonia
journal, December 1997

A Direct Probe of the Hydrogen Bond Network in Aqueous Glycerol Aerosols
journal, June 2021

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
journal, September 2014

Exploring the Solvation of Acetic Acid in Water Using Liquid Jet X-ray Photoelectron Spectroscopy and Core Level Electron Binding Energy Calculations
journal, August 2021

Ab initio investigation of the energy and electronic evolution upon progressive solvation of ammonium ions
journal, December 1975

From atoms to aerosols: probing clusters and nanoparticles with synchrotron based mass spectrometry and X-ray spectroscopy
journal, January 2020

Ammonia sources in the California South Coast Air Basin and their impact on ammonium nitrate formation: SOUTH COAST AIR BASIN AMMONIA SOURCES
journal, April 2012

An ab initio study of the hydration and ammoniation of ammonium ions
journal, January 1974

Electronic structure of aqueous solutions: Bridging the gap between theory and experiments
journal, June 2017

On the evaporation of ammonium nitrate aerosol
journal, January 1983

Spatial Distribution of Nitrate and Nitrite Anions at the Liquid/Vapor Interface of Aqueous Solutions
journal, June 2009

Surface Electric Fields of Aqueous Solutions of NH ₄ NO ₃ , Mg(NO ₃ ) ₂ , NaNO ₃ , and LiNO ₃ : Implications for Atmospheric Aerosol Chemistry
journal, October 2014

Ab Initio Simulation of Rotational Dynamics of Solvated Ammonium Ion in Water
journal, December 1999

Soft X-ray Spectroscopy of the Amine Group: Hydrogen Bond Motifs in Alkylamine/Alkylammonium Acid–Base Pairs
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