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

Journal Article · Thu Oct 26 00:00:00 EDT 2017 · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry

DOI:https://doi.org/10.1021/acs.jpcb.7b09215· OSTI ID:1406374

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

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.

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Research Organization:: 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 Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1406374

Report Number(s):: SAND-2017-11633J; 658199; TRN: US1703134

Journal Information:: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, Vol. 121, Issue 51; ISSN 1520-6106

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 3 works

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