Molecular simulation of the solubility of carbon dioxide in aqueous solutions of sodium chloride

J. Vorholz; V. I. Harismiadis; A. Z. Panagiotopoulos; B. Rumpf; G. Maurer

doi:10.1016/j.fluid.2004.09.009

Molecular simulation of the solubility of carbon dioxide in aqueous solutions of sodium chloride

J. Vorholz, V. I. Harismiadis, A. Z. Panagiotopoulos, B. Rumpf, G. Maurer

Research output: Contribution to journal › Article › peer-review

28 Scopus citations

Abstract

The solubility of carbon dioxide in aqueous solutions of sodium chloride is studied by NVT- and NpT-Gibbs Ensemble Monte Carlo Simulations at 373, 393 and 433 K at pressures up to 10 MPa. The intermolecular forces are approximated by effective pair potentials (SPC and TIP4P models for water, the EPM2 potential model for carbon dioxide and several pair potentials for sodium chloride). Unlike interactions are estimated applying common combining rules. The simulation results are compared with experimental data. The experimentally observed "salting-out effect" is predicted by the simulation, but the decrease of the solubility of carbon dioxide caused by the presence of salt is overestimated. An improvement is achieved by introducing binary interaction parameters into unlike pair potentials. In some simulations the amount of dissolved sodium chloride was above the solubility limit. In these simulations crystal-like structures were observed in the liquid phase.

Original language	English (US)
Pages (from-to)	237-250
Number of pages	14
Journal	Fluid Phase Equilibria
Volume	226
Issue number	1-2
DOIs	https://doi.org/10.1016/j.fluid.2004.09.009
State	Published - Dec 10 2004

All Science Journal Classification (ASJC) codes

Chemical Engineering(all)
Physics and Astronomy(all)
Physical and Theoretical Chemistry

Keywords

Aqueous electrolyte solution
Density
Gas solubility
Internal energy
Mixture
Molecular simulation
Salting-out effect
Statistical mechanics
Vapor pressure

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10.1016/j.fluid.2004.09.009

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title = "Molecular simulation of the solubility of carbon dioxide in aqueous solutions of sodium chloride",

abstract = "The solubility of carbon dioxide in aqueous solutions of sodium chloride is studied by NVT- and NpT-Gibbs Ensemble Monte Carlo Simulations at 373, 393 and 433 K at pressures up to 10 MPa. The intermolecular forces are approximated by effective pair potentials (SPC and TIP4P models for water, the EPM2 potential model for carbon dioxide and several pair potentials for sodium chloride). Unlike interactions are estimated applying common combining rules. The simulation results are compared with experimental data. The experimentally observed {"}salting-out effect{"} is predicted by the simulation, but the decrease of the solubility of carbon dioxide caused by the presence of salt is overestimated. An improvement is achieved by introducing binary interaction parameters into unlike pair potentials. In some simulations the amount of dissolved sodium chloride was above the solubility limit. In these simulations crystal-like structures were observed in the liquid phase.",

keywords = "Aqueous electrolyte solution, Density, Gas solubility, Internal energy, Mixture, Molecular simulation, Salting-out effect, Statistical mechanics, Vapor pressure",

author = "J. Vorholz and Harismiadis, {V. I.} and Panagiotopoulos, {A. Z.} and B. Rumpf and G. Maurer",

note = "Funding Information: The authors due thanks to the Regionales Hochschulrechenzentrum Kaiserslautern (RHRK) and the Cornell Theory Center (CTC) for providing supercomputing time. JV gratefully acknowledges a scholarship by the DAAD (Deutscher Akademischer Austauschdienst) which enabled him to start this work at the School of Chemical Engineering at Cornell University, Ithaca, USA.",

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doi = "10.1016/j.fluid.2004.09.009",

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AU - Vorholz, J.

AU - Harismiadis, V. I.

AU - Panagiotopoulos, A. Z.

AU - Rumpf, B.

AU - Maurer, G.

N1 - Funding Information: The authors due thanks to the Regionales Hochschulrechenzentrum Kaiserslautern (RHRK) and the Cornell Theory Center (CTC) for providing supercomputing time. JV gratefully acknowledges a scholarship by the DAAD (Deutscher Akademischer Austauschdienst) which enabled him to start this work at the School of Chemical Engineering at Cornell University, Ithaca, USA.

PY - 2004/12/10

Y1 - 2004/12/10

N2 - The solubility of carbon dioxide in aqueous solutions of sodium chloride is studied by NVT- and NpT-Gibbs Ensemble Monte Carlo Simulations at 373, 393 and 433 K at pressures up to 10 MPa. The intermolecular forces are approximated by effective pair potentials (SPC and TIP4P models for water, the EPM2 potential model for carbon dioxide and several pair potentials for sodium chloride). Unlike interactions are estimated applying common combining rules. The simulation results are compared with experimental data. The experimentally observed "salting-out effect" is predicted by the simulation, but the decrease of the solubility of carbon dioxide caused by the presence of salt is overestimated. An improvement is achieved by introducing binary interaction parameters into unlike pair potentials. In some simulations the amount of dissolved sodium chloride was above the solubility limit. In these simulations crystal-like structures were observed in the liquid phase.

AB - The solubility of carbon dioxide in aqueous solutions of sodium chloride is studied by NVT- and NpT-Gibbs Ensemble Monte Carlo Simulations at 373, 393 and 433 K at pressures up to 10 MPa. The intermolecular forces are approximated by effective pair potentials (SPC and TIP4P models for water, the EPM2 potential model for carbon dioxide and several pair potentials for sodium chloride). Unlike interactions are estimated applying common combining rules. The simulation results are compared with experimental data. The experimentally observed "salting-out effect" is predicted by the simulation, but the decrease of the solubility of carbon dioxide caused by the presence of salt is overestimated. An improvement is achieved by introducing binary interaction parameters into unlike pair potentials. In some simulations the amount of dissolved sodium chloride was above the solubility limit. In these simulations crystal-like structures were observed in the liquid phase.

KW - Aqueous electrolyte solution

KW - Density

KW - Gas solubility

KW - Internal energy

KW - Mixture

KW - Molecular simulation

KW - Salting-out effect

KW - Statistical mechanics

KW - Vapor pressure

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Molecular simulation of the solubility of carbon dioxide in aqueous solutions of sodium chloride

Abstract

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