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Title: Photoelectron spectra of water and simple aqueous solutions at extreme conditions

Journal Article · · Faraday Discussions
DOI: https://doi.org/10.1039/D2FD00003B · OSTI ID:1866494
 [1];  [1];  [2]
  1. Pritzker School of Molecular Engineering, The University of Chicago, Chicago, IL 60637, USA
  2. Pritzker School of Molecular Engineering, The University of Chicago, Chicago, IL 60637, USA, Department of Chemistry, The University of Chicago, Chicago, IL 60637, USA, Materials Science Division, Argonne National Laboratory, Lemont, IL 60439, USA
+ Show Author Affiliations

We present calculations of the photoelectron spectra of water and a simple solution of NaCl under pressure at conditions relevant to the Earth’s interior (11 GPa and 1000 K).

Sponsoring Organization:
USDOE
OSTI ID:
1866494
Journal Information:
Faraday Discussions, Journal Name: Faraday Discussions Vol. 236; ISSN 1359-6640; ISSN FDISE6
Publisher:
Royal Society of Chemistry (RSC)Copyright Statement
Country of Publication:
United Kingdom
Language:
English

References (63)

Fast Parallel Algorithms for Short-Range Molecular Dynamics journal March 1995
SUPCRT92: A software package for calculating the standard molal thermodynamic properties of minerals, gases, aqueous species, and reactions from 1 to 5000 bar and 0 to 1000°C journal August 1992
Electron transfers in chemistry and biology journal August 1985
Fluids in metamorphic rocks journal January 2001
Thermodynamic modelling of C–O–H fluids journal January 2001
On the ionic strength and electrical conductivity of crustal brines journal December 2016
DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics journal July 2018
Water in the deep Earth: The dielectric constant and the solubilities of quartz and corundum to 60kb and 1200°C journal March 2014
Liquid microjet for photoelectron spectroscopy journal March 2009
Photoemission from Liquid Aqueous Solutions journal April 2006
Aqueous Basic Solutions: Hydroxide Solvation, Structural Diffusion, and Comparison to the Hydrated Proton journal April 2010
Electron Binding Energies of Aqueous Alkali and Halide Ions:  EUV Photoelectron Spectroscopy of Liquid Solutions and Combined Ab Initio and Molecular Dynamics Calculations journal May 2005
Electron Binding Energies of Hydrated H 3 O + and OH - :  Photoelectron Spectroscopy of Aqueous Acid and Base Solutions Combined with Electronic Structure Calculations journal March 2006
Photoelectron Spectra of Aqueous Solutions from First Principles journal May 2016
Photoelectron Spectroscopy Meets Aqueous Solution: Studies from a Vacuum Liquid Microjet journal February 2011
Electrical conductivity, temperatures, and fluids in the lower crust journal November 1983
Water conduction through the hydrophobic channel of a carbon nanotube journal November 2001
Water in the Earth's upper mantle journal July 1992
The refractive index and electronic gap of water and ice increase with increasing pressure journal May 2014
Stability of hydrous silicate at high pressures and water transport to the deep lower mantle journal February 2014
A first principles method to determine speciation of carbonates in supercritical water journal January 2020
Dissociation of salts in water under pressure journal June 2020
Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer journal March 2018
Ultrafast phase transitions in metastable water near liquid interfaces journal January 2009
Hydrogen bond dynamics of superheated water and methanol by ultrafast IR-pump and EUV-photoelectron probe spectroscopy journal January 2014
Expansion dynamics of supercritical water probed by picosecond time-resolved photoelectron spectroscopy journal January 2015
On the Theory of Oxidation‐Reduction Reactions Involving Electron Transfer. I journal May 1956
A modified TIP3P water potential for simulation with Ewald summation journal November 2004
Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water journal July 1995
Rationale for mixing exact exchange with density functional approximations journal December 1996
Toward reliable density functional methods without adjustable parameters: The PBE0 model journal April 1999
The ionization potential of aqueous hydroxide computed using many-body perturbation theory journal July 2014
First-principles electrostatic potentials for reliable alignment at interfaces and defects journal March 2017
A Formulation for the Static Permittivity of Water and Steam at Temperatures from 238 K to 873 K at Pressures up to 1200 MPa, Including Derivatives and Debye–Hückel Coefficients journal July 1997
Dielectric constant of supercritical water in a large pressure–temperature range journal September 2020
Solvation of simple ions in water at extreme conditions journal March 2021
Dielectric properties of water under extreme conditions and transport of carbonates in the deep Earth journal March 2013
Ab initio spectroscopy and ionic conductivity of water under Earth mantle conditions journal June 2018
Theoretical calculations of heterojunction discontinuities in the Si/Ge system journal October 1986
Diffusion and electrical conductivity in water at ultrahigh pressures journal November 2010
Probing the electronic structure of liquid water with many-body perturbation theory journal February 2014
Self-consistent hybrid functional for condensed systems journal May 2014
Dynamical Screening and Ionic Conductivity in Water from Ab Initio Simulations journal October 2011
Ab initio Studies of Ionization Potentials of Hydrated Hydroxide and Hydronium journal August 2013
Strongly Constrained and Appropriately Normed Semilocal Density Functional journal July 2015
Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics journal April 2018
Phase Diagram of a Deep Potential Water Model journal June 2021
Norm-Conserving Pseudopotentials journal November 1979
Generalized Gradient Approximation Made Simple journal October 1996
Dynamic Ionization of Water under Extreme Conditions journal April 2005
Water in the lower continental crust: modelling magnetotelluric and seismic reflection results journal August 1989
Aqueous fluids at elevated pressure and temperature: Aqueous fluids at elevated pressure and temperature journal May 2010
The fate of carbon dioxide in water-rich fluids under extreme conditions journal October 2016
Electronic structure of aqueous solutions: Bridging the gap between theory and experiments journal June 2017
Ice-VII inclusions in diamonds: Evidence for aqueous fluid in Earth’s deep mantle journal March 2018
Slow Earthquakes and Nonvolcanic Tremor journal May 2011
Fluids of the Lower Crust: Deep Is Different journal May 2018
Architecture of Qbox: A scalable first-principles molecular dynamics code journal January 2008
The Upper Mantle and Transition Zone journal June 2008
Thermodynamics of Aqueous Species at High Temperatures and Pressures: Equations of State and Transport Theory journal January 2013
Thermodynamic Modeling of Fluid-Rock Interaction at Mid-Crustal to Upper-Mantle Conditions journal January 2013
Calculation of the thermodynamic and transport properties of aqueous species at high pressures and temperatures; revised equations of state for the standard partial molal properties of ions and electrolytes journal January 1988
Fluids in the Continental Crust journal April 2014

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