Density Fluctuation in Aqueous Solutions and Molecular Origin of Salting-Out Effect for CO2

Ho, Tuan Anh; Ilgen, Anastasia

doi:10.1021/acs.jpcb.7b09215

Title: Density Fluctuation in Aqueous Solutions and Molecular Origin of Salting-Out Effect for CO₂

Abstract

Using molecular dynamics simulation, we studied the density fluctuations and cavity formation probabilities in aqueous solutions and their effect on the hydration of CO₂. With increasing salt concentration, we report an increased probability of observing a larger than the average number of species in the probe volume. Our energetic analyses indicate that the van der Waals and electrostatic interactions between CO₂ and aqueous solutions become more favorable with increasing salt concentration, favoring the solubility of CO₂ (salting in). However, due to the decreasing number of cavities forming when salt concentration is increased, the solubility of CO₂ decreases. The formation of cavities was found to be the primary control on the dissolution of gas, and is responsible for the observed CO₂ salting-out effect. Finally, our results provide the fundamental understanding of the density fluctuation in aqueous solutions and the molecular origin of the salting-out effect for real gas.

Authors:

^[1];

^[1]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Publication Date:: Thu Oct 26 00:00:00 EDT 2017

Research Org.:: Energy Frontier Research Centers (EFRC) (United States). Center for Frontiers of Subsurface Energy Security (CFSES); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1406374

Report Number(s):: SAND-2017-11633J
Journal ID: ISSN 1520-6106; 658199; TRN: US1703134

Grant/Contract Number:: AC04-94AL85000

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry

Additional Journal Information:: Journal Volume: 121; Journal Issue: 51; Journal ID: ISSN 1520-6106

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 54 ENVIRONMENTAL SCIENCES

Citation Formats


                    Ho, Tuan Anh, and Ilgen, Anastasia. Density Fluctuation in Aqueous Solutions and Molecular Origin of Salting-Out Effect for CO2.  United States: N. p., 2017. 
Web.  doi:10.1021/acs.jpcb.7b09215.

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                    Ho, Tuan Anh, & Ilgen, Anastasia. Density Fluctuation in Aqueous Solutions and Molecular Origin of Salting-Out Effect for CO2.  United States.  https://doi.org/10.1021/acs.jpcb.7b09215

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                    Ho, Tuan Anh, and Ilgen, Anastasia. Thu .  
"Density Fluctuation in Aqueous Solutions and Molecular Origin of Salting-Out Effect for CO2".  United States.  https://doi.org/10.1021/acs.jpcb.7b09215.  https://www.osti.gov/servlets/purl/1406374.

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@article{osti_1406374,

  title        = {Density Fluctuation in Aqueous Solutions and Molecular Origin of Salting-Out Effect for CO2},

  author       = {Ho, Tuan Anh and Ilgen, Anastasia},

  abstractNote = {Using molecular dynamics simulation, we studied the density fluctuations and cavity formation probabilities in aqueous solutions and their effect on the hydration of CO2. With increasing salt concentration, we report an increased probability of observing a larger than the average number of species in the probe volume. Our energetic analyses indicate that the van der Waals and electrostatic interactions between CO2 and aqueous solutions become more favorable with increasing salt concentration, favoring the solubility of CO2 (salting in). However, due to the decreasing number of cavities forming when salt concentration is increased, the solubility of CO2 decreases. The formation of cavities was found to be the primary control on the dissolution of gas, and is responsible for the observed CO2 salting-out effect. Finally, our results provide the fundamental understanding of the density fluctuation in aqueous solutions and the molecular origin of the salting-out effect for real gas.},

  doi          = {10.1021/acs.jpcb.7b09215},

  journal      = {Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry},

  number       = 51,

  volume       = 121,

  place        = {United States},

  year         = {Thu Oct 26 00:00:00 EDT 2017},

  month        = {Thu Oct 26 00:00:00 EDT 2017}

}

Copy to clipboard

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https://doi.org/10.1021/acs.jpcb.7b09215

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Rumen CO2 species equilibrium might influence performance and be a factor in the pathogenesis of subacute ruminal acidosis
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Title: Density Fluctuation in Aqueous Solutions and Molecular Origin of Salting-Out Effect for CO2

Abstract

Citation Formats

Characterizing hydrophobicity of interfaces by using cavity formation, solute binding, and water correlations journal, August 2009

Hydration of metal surfaces can be dynamically heterogeneous and hydrophobic journal, February 2013

An information theory model of hydrophobic interactions. journal, August 1996

Theory of the hydrophobic effect journal, October 1977

Quantifying Density Fluctuations in Volumes of All Shapes and Sizes Using Indirect Umbrella Sampling journal, August 2011

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

Interplay between Hydrodynamics and the Free Energy Surface in the Assembly of Nanoscale Hydrophobes journal, December 2011

Salting-In and Salting-Out of Hydrophobic Solutes in Aqueous Salt Solutions journal, June 2001

Hydrophobicity of Proteins and Interfaces: Insights from Density Fluctuations journal, July 2011

How Surface Wettability Affects the Binding, Folding, and Dynamics of Hydrophobic Polymers at Interfaces journal, November 2009

CO2 solubility in aqueous solutions containing Na+, Ca2+, Cl−, SO42− and HCO3-: The effects of electrostricted water and ion hydration thermodynamics journal, April 2016

Gas-liquid transfer data used to analyze hydrophobic hydration and find the nature of the Kauzmann-Tanford hydrophobic factor journal, April 2012

Why Gases Dissolve in Liquids journal, March 1991

Solvent reorganization contribution to the transfer thermodynamics of small nonpolar molecules journal, July 1991

Fast Parallel Algorithms for Short-Range Molecular Dynamics journal, March 1995

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

Constant pressure molecular dynamics algorithms journal, September 1994

COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds journal, September 1998

Consensus on the solubility of NaCl in water from computer simulations using the chemical potential route journal, March 2016

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes journal, March 1977

Computer simulations of NaCl association in polarizable water journal, March 1994

Ionic force field optimization based on single-ion and ion-pair solvation properties journal, January 2010

Solvent Structure, Dynamics, and Ion Mobility in Aqueous Solutions at 25 °C journal, May 1998

On the molecular diffusion coefficients of dissolved , and and their dependence on isotopic mass journal, May 2011

The missing term in effective pair potentials journal, November 1987

Ion-water interaction potentials derived from free energy perturbation simulations journal, October 1990

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

Molecular Simulations of Carbon Dioxide and Water: Cation Solvation journal, July 2012

Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen journal, July 2001

Time reversible and symplectic integrators for molecular dynamics simulations of rigid molecules journal, June 2005

Force fields for divalent cations based on single-ion and ion-pair properties journal, January 2013

Structure and carbonate orientation of vaterite (CaCO3) journal, February 2009

Theoretical investigation of the CO2 + OH- .fwdarw. HCO3- reaction in the gas and aqueous phases journal, October 1993

Effect of pressure on the phase behavior and structure of water confined between nanoscale hydrophobic and hydrophilic plates journal, April 2006

Hydrophobicity of protein surfaces: Separating geometry from chemistry journal, February 2008

A Molecular Dynamics Study of Alkaline Earth Metal−Chloride Complexation in Aqueous Solution journal, November 2008

Molecular-dynamics simulations of alkaline-earth metal cations in water by atom-bond electronegativity equalization method fused into molecular mechanics journal, September 2005

Structure and dynamics of hydrated ions journal, May 1993

CO 2 solvation free energy using quasi-chemical theory journal, June 2011

Solubility of carbon dioxide in aqueous electrolyte solutions journal, January 1979

Solubility of Carbon Dioxide in Aqueous HCl and NaHCO 3 Solutions from 278 to 298 K journal, May 2005

Rumen CO2 species equilibrium might influence performance and be a factor in the pathogenesis of subacute ruminal acidosis journal, July 2019

Title: Density Fluctuation in Aqueous Solutions and Molecular Origin of Salting-Out Effect for CO₂

Characterizing hydrophobicity of interfaces by using cavity formation, solute binding, and water correlations
journal, August 2009

Hydration of metal surfaces can be dynamically heterogeneous and hydrophobic
journal, February 2013

An information theory model of hydrophobic interactions.
journal, August 1996

Theory of the hydrophobic effect
journal, October 1977

Quantifying Density Fluctuations in Volumes of All Shapes and Sizes Using Indirect Umbrella Sampling
journal, August 2011

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

Interplay between Hydrodynamics and the Free Energy Surface in the Assembly of Nanoscale Hydrophobes
journal, December 2011

Salting-In and Salting-Out of Hydrophobic Solutes in Aqueous Salt Solutions
journal, June 2001

Hydrophobicity of Proteins and Interfaces: Insights from Density Fluctuations
journal, July 2011

How Surface Wettability Affects the Binding, Folding, and Dynamics of Hydrophobic Polymers at Interfaces
journal, November 2009

CO2 solubility in aqueous solutions containing Na+, Ca2+, Cl−, SO42− and HCO3-: The effects of electrostricted water and ion hydration thermodynamics
journal, April 2016

Gas-liquid transfer data used to analyze hydrophobic hydration and find the nature of the Kauzmann-Tanford hydrophobic factor
journal, April 2012

Why Gases Dissolve in Liquids
journal, March 1991

Solvent reorganization contribution to the transfer thermodynamics of small nonpolar molecules
journal, July 1991

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995

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

Constant pressure molecular dynamics algorithms
journal, September 1994

COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds
journal, September 1998

Consensus on the solubility of NaCl in water from computer simulations using the chemical potential route
journal, March 2016

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes
journal, March 1977

Computer simulations of NaCl association in polarizable water
journal, March 1994

Ionic force field optimization based on single-ion and ion-pair solvation properties
journal, January 2010

Solvent Structure, Dynamics, and Ion Mobility in Aqueous Solutions at 25 °C
journal, May 1998

On the molecular diffusion coefficients of dissolved , and and their dependence on isotopic mass
journal, May 2011

The missing term in effective pair potentials
journal, November 1987

Ion-water interaction potentials derived from free energy perturbation simulations
journal, October 1990

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

Molecular Simulations of Carbon Dioxide and Water: Cation Solvation
journal, July 2012

Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen
journal, July 2001

Time reversible and symplectic integrators for molecular dynamics simulations of rigid molecules
journal, June 2005

Force fields for divalent cations based on single-ion and ion-pair properties
journal, January 2013

Structure and carbonate orientation of vaterite (CaCO3)
journal, February 2009

Theoretical investigation of the CO2 + OH- .fwdarw. HCO3- reaction in the gas and aqueous phases
journal, October 1993

Effect of pressure on the phase behavior and structure of water confined between nanoscale hydrophobic and hydrophilic plates
journal, April 2006

Hydrophobicity of protein surfaces: Separating geometry from chemistry
journal, February 2008

A Molecular Dynamics Study of Alkaline Earth Metal−Chloride Complexation in Aqueous Solution
journal, November 2008

Molecular-dynamics simulations of alkaline-earth metal cations in water by atom-bond electronegativity equalization method fused into molecular mechanics
journal, September 2005

Structure and dynamics of hydrated ions
journal, May 1993

CO ₂ solvation free energy using quasi-chemical theory
journal, June 2011

Solubility of carbon dioxide in aqueous electrolyte solutions
journal, January 1979

Solubility of Carbon Dioxide in Aqueous HCl and NaHCO ₃ Solutions from 278 to 298 K
journal, May 2005

Rumen CO2 species equilibrium might influence performance and be a factor in the pathogenesis of subacute ruminal acidosis
journal, July 2019