DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Aqueous Hydrogen Sulfide in Slit-Shaped Silica Nanopores: Confinement Effects on Solubility, Structural, and Dynamical Properties

Authors:
 [1]; ORCiD logo [1];  [2]
  1. Department of Chemical Engineering, University College London, London WC1E 7JE, U.K.
  2. School of Earth Sciences, The Ohio State University, Columbus, Ohio 43210, United States
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1476692
Grant/Contract Number:  
SC0006878
Resource Type:
Published Article
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Name: Journal of Physical Chemistry. C Journal Volume: 122 Journal Issue: 26; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

Citation Formats

Badmos, Sakiru B., Striolo, Alberto, and Cole, David R. Aqueous Hydrogen Sulfide in Slit-Shaped Silica Nanopores: Confinement Effects on Solubility, Structural, and Dynamical Properties. United States: N. p., 2018. Web. doi:10.1021/acs.jpcc.8b04527.
Badmos, Sakiru B., Striolo, Alberto, & Cole, David R. Aqueous Hydrogen Sulfide in Slit-Shaped Silica Nanopores: Confinement Effects on Solubility, Structural, and Dynamical Properties. United States. https://doi.org/10.1021/acs.jpcc.8b04527
Badmos, Sakiru B., Striolo, Alberto, and Cole, David R. Tue . "Aqueous Hydrogen Sulfide in Slit-Shaped Silica Nanopores: Confinement Effects on Solubility, Structural, and Dynamical Properties". United States. https://doi.org/10.1021/acs.jpcc.8b04527.
@article{osti_1476692,
title = {Aqueous Hydrogen Sulfide in Slit-Shaped Silica Nanopores: Confinement Effects on Solubility, Structural, and Dynamical Properties},
author = {Badmos, Sakiru B. and Striolo, Alberto and Cole, David R.},
abstractNote = {},
doi = {10.1021/acs.jpcc.8b04527},
journal = {Journal of Physical Chemistry. C},
number = 26,
volume = 122,
place = {United States},
year = {2018},
month = {5}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1021/acs.jpcc.8b04527

Citation Metrics:
Cited by: 3 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Gas Uptake in Solvents Confined in Mesopores: Adsorption versus Enhanced Solubility
journal, June 2013

  • Ho, Linh Ngoc; Clauzier, Stéphanie; Schuurman, Yves
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 14
  • DOI: 10.1021/jz401143x

Molecular Dynamics Simulation of Anion Effect on Solubility, Diffusivity, and Permeability of Carbon Dioxide in Ionic Liquids
journal, June 2014

  • Liu, Hongjun; Dai, Sheng; Jiang, De-en
  • Industrial & Engineering Chemistry Research, Vol. 53, Issue 25
  • DOI: 10.1021/ie501501k

A reappraisal of what we have learnt during three decades of computer simulations on water
journal, November 2002


Hydration Structure on Crystalline Silica Substrates
journal, July 2009

  • Argyris, Dimitrios; Cole, David R.; Striolo, Alberto
  • Langmuir, Vol. 25, Issue 14
  • DOI: 10.1021/la9005136

Molecular Structure and Dynamics in Thin Water Films at the Silica and Graphite Surfaces
journal, July 2008

  • Argyris, Dimitrios; Tummala, Naga Rajesh; Striolo, Alberto
  • The Journal of Physical Chemistry C, Vol. 112, Issue 35
  • DOI: 10.1021/jp803234a

Influence of the mesoconfining solid on gas oversolubility in nanoliquids
journal, January 2010


Water-solubility-driven separation of gases using graphene membrane
journal, February 2013


GROMACS: Fast, flexible, and free
journal, January 2005

  • Van Der Spoel, David; Lindahl, Erik; Hess, Berk
  • Journal of Computational Chemistry, Vol. 26, Issue 16
  • DOI: 10.1002/jcc.20291

Screening of rare earth metal grafted MCM-41 silica for asymmetric catalysis
journal, April 2001


Attractive Surface Force in the Presence of Dissolved Gas:  A Molecular Approach
journal, February 2008


Dynamic Behavior of Interfacial Water at the Silica Surface
journal, October 2009

  • Argyris, Dimitrios; Cole, David R.; Striolo, Alberto
  • The Journal of Physical Chemistry C, Vol. 113, Issue 45
  • DOI: 10.1021/jp906150n

From Interfacial Water to Macroscopic Observables: A Review
journal, March 2011


Transport Mechanism of Guest Methane in Water-Filled Nanopores
journal, May 2017

  • Bui, Tai; Phan, Anh; Cole, David R.
  • The Journal of Physical Chemistry C, Vol. 121, Issue 29
  • DOI: 10.1021/acs.jpcc.7b02713

Molecular dynamics simulations for selection of kinetic hydrate inhibitors
journal, June 2005

  • Kvamme, Bjørn; Kuznetsova, Tatyana; Aasoldsen, Kjetil
  • Journal of Molecular Graphics and Modelling, Vol. 23, Issue 6
  • DOI: 10.1016/j.jmgm.2005.04.001

Catalytic oxidation of hydrogen sulfide over unmodified and impregnated activated carbon
journal, March 2008


GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
journal, September 2015


Self-diffusion coefficient of water confined in mesoporous MCM-41 materials determined by 1H nuclear magnetic resonance spin-echo measurements
journal, November 1995


Investigation of hydrogen sulfide stress corrosion cracking of PH 13-8 Mo stainless steel
journal, January 2006


Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
journal, April 2005

  • VandeVondele, Joost; Krack, Matthias; Mohamed, Fawzi
  • Computer Physics Communications, Vol. 167, Issue 2
  • DOI: 10.1016/j.cpc.2004.12.014

Amine-Grafted MCM-48 and Silica Xerogel as Superior Sorbents for Acidic Gas Removal from Natural Gas
journal, June 2003

  • Huang, Helen Y.; Yang, Ralph T.; Chinn, Daniel
  • Industrial & Engineering Chemistry Research, Vol. 42, Issue 12
  • DOI: 10.1021/ie020440u

Mesoporous-molecular-sieve-supported Polymer Sorbents for Removing H2S from Hydrogen Gas Streams
journal, April 2008


Diffusion Coefficients for Hydrogen Sulfide, Carbon Dioxide, and Nitrous Oxide in Water over the Temperature Range 293-368 K
journal, April 1994

  • Tamimi, A.; Rinker, Edward B.; Sandall, Orville C.
  • Journal of Chemical & Engineering Data, Vol. 39, Issue 2
  • DOI: 10.1021/je00014a031

Structure and Dynamics of the TIP3P, SPC, and SPC/E Water Models at 298 K
journal, November 2001

  • Mark, Pekka; Nilsson, Lennart
  • The Journal of Physical Chemistry A, Vol. 105, Issue 43
  • DOI: 10.1021/jp003020w

Clathrate hydrates with hydrogen-bonding guests
journal, January 2009

  • Buch, Victoria; Devlin, J. Paul; Monreal, I. Abrrey
  • Physical Chemistry Chemical Physics, Vol. 11, Issue 44
  • DOI: 10.1039/b911600c

Why Clays Swell
journal, December 2002

  • Hensen, Emiel J. M.; Smit, Berend
  • The Journal of Physical Chemistry B, Vol. 106, Issue 49
  • DOI: 10.1021/jp0264883

Monte Carlo predictions for the phase behavior of H2 S+n-alkane, H2 S+CO2, CO2+CH4 and H2 S+CO2+CH4 mixtures
journal, August 2006


The Solubility of Hydrogen Sulphide in Water from the Vapor Pressures of the Solutions
journal, January 1932

  • Wright, R. H.; Maass, O.
  • Canadian Journal of Research, Vol. 6, Issue 1
  • DOI: 10.1139/cjr32-006

Solvation of Hydrogen Sulfide in Liquid Water and at the Water–Vapor Interface Using a Polarizable Force Field
journal, January 2014

  • Riahi, Saleh; Rowley, Christopher N.
  • The Journal of Physical Chemistry B, Vol. 118, Issue 5
  • DOI: 10.1021/jp4096198

Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field
journal, January 2004

  • Cygan, Randall T.; Liang, Jian-Jie; Kalinichev, Andrey G.
  • The Journal of Physical Chemistry B, Vol. 108, Issue 4
  • DOI: 10.1021/jp0363287

Hydrophobic Solvation of Gases (CO 2 , CH 4 , H 2 , Noble Gases) in Clay Interlayer Nanopores
journal, November 2017

  • Gadikota, Greeshma; Dazas, Baptiste; Rother, Gernot
  • The Journal of Physical Chemistry C, Vol. 121, Issue 47
  • DOI: 10.1021/acs.jpcc.7b09768

Effect of confinement in nano-porous materials on the solubility of a supercritical gas
journal, September 2016


A molecular dynamics method for simulations in the canonical ensemble
journal, June 1984


What is principal component analysis?
journal, March 2008


Acid Gases in CO2-rich Subsurface Geologic Environments
journal, January 2013

  • Chialvo, A. A.; Vlcek, L.; Cole, D. R.
  • Reviews in Mineralogy and Geochemistry, Vol. 77, Issue 1
  • DOI: 10.2138/rmg.2013.77.10

Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985


Aqueous NaCl Solutions within Charged Carbon-Slit Pores: Partition Coefficients and Density Distributions from Molecular Dynamics Simulations
journal, June 2011

  • Kalluri, Raja Kirthi; Konatham, Deepthi; Striolo, Alberto
  • The Journal of Physical Chemistry C, Vol. 115, Issue 28
  • DOI: 10.1021/jp203086x

Effect of confinement on the hydration and solubility of NaCl in water
journal, November 2006


Quiet high-resolution computer models of a plasma
journal, February 1974


Gas Solubility in Hydrophobic Confinement
journal, December 2005

  • Luzar, Alenka; Bratko, Dusan
  • The Journal of Physical Chemistry B, Vol. 109, Issue 47
  • DOI: 10.1021/jp054545x

Influence of the long-range corrections on the interfacial properties of molecular models using Monte Carlo simulation
journal, January 2013

  • Míguez, J. M.; Piñeiro, M. M.; Blas, Felipe J.
  • The Journal of Chemical Physics, Vol. 138, Issue 3
  • DOI: 10.1063/1.4775739

Solubility of Hydrogen Sulfide in Water
journal, October 1977

  • Lee, Jong Ii; Mather, Alan E.
  • Berichte der Bunsengesellschaft für physikalische Chemie, Vol. 81, Issue 10
  • DOI: 10.1002/bbpc.19770811029

Solubility of Gases in Water Confined in Nanoporous Materials: ZSM-5, MCM-41, and MIL-100
journal, September 2015

  • Ho, Linh Ngoc; Schuurman, Yves; Farrusseng, David
  • The Journal of Physical Chemistry C, Vol. 119, Issue 37
  • DOI: 10.1021/acs.jpcc.5b06660

Catalyst deactivation
journal, September 1999


Solubility of Single Gases Carbon Dioxide and Hydrogen Sulfide in Aqueous Solutions of N -Methyldiethanolamine in the Temperature Range 313−413 K at Pressures up to 5 MPa
journal, January 1996

  • Kuranov, George; Rumpf, Bernd; Smirnova, Natalia A.
  • Industrial & Engineering Chemistry Research, Vol. 35, Issue 6
  • DOI: 10.1021/ie950538r

Preferential Adsorption from Liquid Water–Ethanol Mixtures in Alumina Pores
journal, June 2014

  • Phan, Anh; Cole, David R.; Striolo, Alberto
  • Langmuir, Vol. 30, Issue 27
  • DOI: 10.1021/la501177t

The Statistical Mechanical Theory of Surface Tension
journal, March 1949

  • Kirkwood, John G.; Buff, Frank P.
  • The Journal of Chemical Physics, Vol. 17, Issue 3
  • DOI: 10.1063/1.1747248

Aqueous Methane in Slit-Shaped Silica Nanopores: High Solubility and Traces of Hydrates
journal, February 2014

  • Phan, Anh; Cole, David R.; Striolo, Alberto
  • The Journal of Physical Chemistry C, Vol. 118, Issue 9
  • DOI: 10.1021/jp500081t

Phase Behavior in the Hydrogen Sulfide-Water System
journal, September 1952

  • Selleck, F. T.; Carmichael, L. T.; Sage, B. H.
  • Industrial & Engineering Chemistry, Vol. 44, Issue 9
  • DOI: 10.1021/ie50513a064

On calculation of thermal conductivity from Einstein relation in equilibrium molecular dynamics
journal, July 2012

  • Kinaci, A.; Haskins, J. B.; Çağın, T.
  • The Journal of Chemical Physics, Vol. 137, Issue 1
  • DOI: 10.1063/1.4731450

Interfacial water on crystalline silica: a comparative molecular dynamics simulation study
journal, March 2011


Molecular Dynamics Simulations of the Liquid/Vapor Interface of SPC/E Water
journal, January 1996

  • Taylor, Ramona S.; Dang, Liem X.; Garrett, Bruce C.
  • The Journal of Physical Chemistry, Vol. 100, Issue 28
  • DOI: 10.1021/jp960615b

Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models
journal, October 1992

  • Miyamoto, Shuichi; Kollman, Peter A.
  • Journal of Computational Chemistry, Vol. 13, Issue 8
  • DOI: 10.1002/jcc.540130805

Aqueous Nonelectrolyte Solutions. Part VIII. Deuterium and Hydrogen Sulfides Solubilities in Deuterium Oxide and Water
journal, March 1971

  • Clarke, E. C. W.; Glew, D. N.
  • Canadian Journal of Chemistry, Vol. 49, Issue 5
  • DOI: 10.1139/v71-116

Confined Water Determines Transport Properties of Guest Molecules in Narrow Pores
journal, July 2016


MDAnalysis: A toolkit for the analysis of molecular dynamics simulations
journal, April 2011

  • Michaud-Agrawal, Naveen; Denning, Elizabeth J.; Woolf, Thomas B.
  • Journal of Computational Chemistry, Vol. 32, Issue 10
  • DOI: 10.1002/jcc.21787

Direct Volumetric Measurement of Gas Oversolubility in Nanoliquids: Beyond Henry’s Law
journal, August 2009

  • Pera-Titus, Marc; El-Chahal, Rayan; Rakotovao, Volainiana
  • ChemPhysChem, Vol. 10, Issue 12
  • DOI: 10.1002/cphc.200900058

Thin Silicone Membranes-Their Permeation Properties and some Applications
journal, January 1968


Adsorption and Reaction of Trace Gas-Phase Organic Compounds on Atmospheric Water Film Surfaces: A Critical Review
journal, February 2010

  • Donaldson, D. J.; Valsaraj, Kalliat T.
  • Environmental Science & Technology, Vol. 44, Issue 3
  • DOI: 10.1021/es902720s

A smooth particle mesh Ewald method
journal, November 1995

  • Essmann, Ulrich; Perera, Lalith; Berkowitz, Max L.
  • The Journal of Chemical Physics, Vol. 103, Issue 19
  • DOI: 10.1063/1.470117

The reversibility of the adsorption of methane–methyl mercaptan mixtures in nanoporous carbon
journal, January 2012


Water/acid gas interfacial tensions and their impact on acid gas geological storage
journal, October 2008

  • Shah, Virenkumar; Broseta, Daniel; Mouronval, Gerard
  • International Journal of Greenhouse Gas Control, Vol. 2, Issue 4
  • DOI: 10.1016/j.ijggc.2008.02.002

CO 2 –C 4 H 10 Mixtures Simulated in Silica Slit Pores: Relation between Structure and Dynamics
journal, June 2015

  • Le, Thu; Striolo, Alberto; Cole, David R.
  • The Journal of Physical Chemistry C, Vol. 119, Issue 27
  • DOI: 10.1021/acs.jpcc.5b03160

Propane–Water Mixtures Confined within Cylindrical Silica Nanopores: Structural and Dynamical Properties Probed by Molecular Dynamics
journal, September 2017