Osmotic pressure of aqueous electrolyte solutions via molecular simulations of chemical potentials: Application to NaCl

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F44555601%3A13440%2F15%3A43886720" target="_blank" >RIV/44555601:13440/15:43886720 - isvavai.cz</a>
Alternative codes found
RIV/67985858:_____/16:00472545 RIV/44555601:13440/16:43888027
Result on the web
<a href="http://dx.doi.org/10.1016/j.fluid.2015.05.012" target="_blank" >http://dx.doi.org/10.1016/j.fluid.2015.05.012</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.fluid.2015.05.012" target="_blank" >10.1016/j.fluid.2015.05.012</a>

Result language
angličtina
Original language name
Osmotic pressure of aqueous electrolyte solutions via molecular simulations of chemical potentials: Application to NaCl
Original language description
The osmotic pressure, ?, is an important thermodynamic property of aqueous electrolyte solutions, which is intimately related to the activity of the water solvent, and is sensitive to the details of the force field used in molecular simulations of such systems. Its calculation in the most important case of discrete water models has received scant attention in the literature; the only existing method involves a special-purpose molecular dynamics approach implementing virtual semi-permeable membranes separating solution and solvent phases. Here, we develop and demonstrate a new thermodynamically based approach utilizing simulation results for the salt chemical potential, ? s , and for the solution specific volume, vm. The methodology may also be used inprinciple to calculate the activity of water and of the electrolyte from simulation data for ? and vm. We demonstrate our approach in the case of aqueous NaCl solutions at ambient conditions by calculating new results for both ? and the r
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
<a href="/en/project/GP13-35793P" target="_blank" >GP13-35793P: Study of electrowetting: Open statistical ensemble computer simulations of aqueous electrolytes in confined geometry and electric field</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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