Molecular simulation of the salting out effect in the system H2S–H2O–NaCl

Literature Information

Publication Date 2008-10-20
DOI 10.1039/B810728A
Impact Factor 3.676
Authors

Johannes Vorholz, Gerd Maurer


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Abstract

The reduction of the solubility of a gas due to the presence of ionic species in a solvent is called “salting-out”. The “salting-out” of hydrogen sulfide by sodium chloride in water was predicted by Gibbs ensemble Monte Carlo simulation at temperatures between 373 and 423 K and at salt molalities up to 10 mol kg−1. The intermolecular interactions were modeled by combining Lennard-Jones potentials with Coulomb interactions. Several force fields were examined. The interactions between unlike species were estimated using two common combining rules without any adjustable parameters for the dispersion interaction. The simulations predict the “salting-out” of hydrogen sulfide by sodium chloride in aqueous solutions in an at least qualitative, partly in a quantitative manner.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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