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A model of carbon dioxide dissolution and mineral carbonation kinetics
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Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 466, Issue 2117
https://doi.org/10.1098/rspa.2009.0349
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September 2009
Carbon Dioxide in Montmorillonite Clay Hydrates: Thermodynamics, Structure, and Transport from Molecular Simulation
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August 2010
Evidence of Facilitated Transport in Crowded Nanopores
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January 2020
On calculation of thermal conductivity from Einstein relation in equilibrium molecular dynamics
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July 2012
The missing term in effective pair potentials
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November 1987
Salt Effects on the Structure and Dynamics of Interfacial Water on Calcite Probed by Equilibrium Molecular Dynamics Simulations
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October 2020
Influence of Salts on the Solubility of Carbon Dioxide in (Water + Methanol). Part 1: Sodium Chloride
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January 2006
Factors governing the behaviour of aqueous methane in narrow pores
Phan, Anh; Cole, David R.; Striolo, Alberto
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 374, Issue 2060
https://doi.org/10.1098/rsta.2015.0019
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February 2016
Hydrogen bonds at silica–CO 2 saturated water interface under geologic sequestration conditions
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July 2016
Aqueous Hydrogen Sulfide in Slit-Shaped Silica Nanopores: Confinement Effects on Solubility, Structural, and Dynamical Properties
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May 2018
Solubility of Gases in Water Confined in Nanoporous Materials: ZSM-5, MCM-41, and MIL-100
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September 2015
Solubility of CO2 in aqueous solutions of NaCl, KCl, CaCl2 and their mixed salts at different temperatures and pressures
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March 2011
Density Fluctuation in Aqueous Solutions and Molecular Origin of Salting-Out Effect for CO 2
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October 2017
Transport Mechanism of Guest Methane in Water-Filled Nanopores
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May 2017
Dynamic Behavior of Interfacial Water at the Silica Surface
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October 2009
A molecular dynamics method for simulations in the canonical ensemble
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June 1984
Convective dissolution of CO2 in saline aquifers: Progress in modeling and experiments
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September 2015
Hydrophilicity/hydrophobicity driven CO2 solubility in kaolinite nanopores in relation to carbon sequestration
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October 2020
Solubility of carbon dioxide in aqueous electrolyte solutions
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January 1979
Geological storage of CO2 in saline aquifers—A review of the experience from existing storage operations
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July 2010
A Fully Flexible Potential Model for Carbon Dioxide
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April 2009
Molecular Simulation of Carbon Dioxide, Brine, and Clay Mineral Interactions and Determination of Contact Angles
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January 2014
Hydration of alkali ions from first principles molecular dynamics revisited
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January 2007
Monte Carlo Simulations of High-Pressure Phase Equilibria of CO 2 –H 2 O Mixtures
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May 2011
Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models
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October 1992
CO 2 solubility in multi-component brines containing NaCl, KCl, CaCl 2 and MgCl 2 at 297 K and 1–14 MPa
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April 2016
Consensus on the solubility of NaCl in water from computer simulations using the chemical potential route
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March 2016
Aqueous Methane in Slit-Shaped Silica Nanopores: High Solubility and Traces of Hydrates
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February 2014
Hydration of Sodium, Potassium, and Chloride Ions in Solution and the Concept of Structure Maker/Breaker
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December 2007
Direct Volumetric Measurement of Gas Oversolubility in Nanoliquids: Beyond Henry’s Law
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August 2009
Hydration and Hydrodynamic Interactions of Lysozyme: Effects of Chaotropic versus Kosmotropic Ions
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July 2009
Attractive Surface Force in the Presence of Dissolved Gas: A Molecular Approach †
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February 2008
Hydrophobic Solvation of Gases (CO 2 , CH 4 , H 2 , Noble Gases) in Clay Interlayer Nanopores
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November 2017
Solubility of CO 2 in Aqueous Solutions of CaCl 2 or MgCl 2 and in a Synthetic Formation Brine at Temperatures up to 423 K and Pressures up to 40 MPa
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May 2013
A New Transferable Forcefield for Simulating the Mechanics of CaCO 3 Crystals
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September 2011
Computational screening of biomolecular adsorption and self-assembly on nanoscale surfaces
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January 2009
Ion Pairing in Aqueous Lithium Salt Solutions with Monovalent and Divalent Counter-Anions
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April 2013
GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation
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February 2008
CO2 solubility in aqueous solutions containing Na+, Ca2+, Cl−, SO42− and HCO3-: The effects of electrostricted water and ion hydration thermodynamics
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April 2016
Molecular Simulation of CO2- and CO3-Brine-Mineral Systems
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January 2013
Particle mesh Ewald: An N ⋅log( N ) method for Ewald sums in large systems
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June 1993
Hydration and Ion Pairing in Aqueous Mg 2+ and Zn 2+ Solutions: Force-Field Description Aided by Neutron Scattering Experiments and Ab Initio Molecular Dynamics Simulations
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October 2017
Quantifying Pore Width Effects on Diffusivity via a Novel 3D Stochastic Approach with Input from Atomistic Molecular Dynamics Simulations
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October 2019
Gas Solubility in Hydrophobic Confinement
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December 2005
Aqueous NaCl and CsCl Solutions Confined in Crystalline Slit-Shaped Silica Nanopores of Varying Degree of Protonation
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December 2011
GROMACS: Fast, flexible, and free
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January 2005
Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations
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July 2008
Hydration of the chloride ion in concentrated aqueous solutions using neutron scattering and molecular dynamics
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January 2014
Canonical dynamics: Equilibrium phase-space distributions
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March 1985
Effect of Ions on the Structure of Water: Structure Making and Breaking
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March 2009
The role of molecular modeling in confined systems: impact and prospects
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January 2011
Molecular Simulation of Carbon Dioxide Capture by Montmorillonite Using an Accurate and Flexible Force Field
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June 2012
Free Energy of Adsorption of Water and Metal Ions on the {101̄4} Calcite Surface
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August 2004
CO2 solubility in brine in silica nanopores in relation to geological CO2 sequestration in tight formations: Effect of salinity and pH
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May 2021
Intact carbonic acid is a viable protonating agent for biological bases
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September 2019
Water exchange on metal ions: experiments and simulations
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June 1999