Structure of aqueous alkali metal halide electrolyte solutions from molecular simulations of phase-transferable polarizable models

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F44555601%3A13440%2F23%3A43897990" target="_blank" >RIV/44555601:13440/23:43897990 - isvavai.cz</a>

Result on the web

<a href="https://www.sciencedirect.com/science/article/pii/S0167732223026041?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0167732223026041?via%3Dihub</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molliq.2023.123797" target="_blank" >10.1016/j.molliq.2023.123797</a>

Result language

angličtina

Original language name

Structure of aqueous alkali metal halide electrolyte solutions from molecular simulations of phase-transferable polarizable models

Original language description

The structure of aqueous solutions of alkali metal halides is studied under ambient thermodynamic conditionsand concentrations from infinite dilution to supersaturation using molecular dynamics simulations of phasetransferablepolarizable models. The results of the solution densities, radial distribution functions, 3D spatialdistribution functions, the properties of hydrogen and other noncovalent bonds in solutions, hydration numbers,coordination numbers, numbers of contact cation-anion pairs, and other statistics of the number of ions hydratedsimultaneously by a shared water molecule are systematically presented. In particular, the results show andquantify how the strengths of the hydration bonds of different ions vary and how the hydration numbers decreasewith increasing concentration in parallel with an increase in the number of contact cation-anion pairs. In mostcases, they completely compensate for the loss of water-ion bonds by an increase in cation-anion bonds. Anexception are solutions based on the Li+ cation, which retain a solid hydration shell even at high concentrations.This behavior is conceptualized on the basis of three imaginary driving forces: the first dominating at lowconcentrations and causing full hydration of the ions, the second representing a lack of water necessary for fullhydration of the ions and increasing with increasing concentration, and the third attracting counterions to thewater-unoccupied sites of the hydration shells and also increasing with concentration. This concept can be usednot only to understand the structural behavior of homogeneous electrolytes in thermodynamic equilibrium butalso to study phenomena that involve preferential adsorption of ions on electrodes, in nanochannels, or porousmaterials. The data obtained for the number and strength of hydration bonds and ion pairs can also be used infurther studies to elucidate the diffusion behavior, viscosity, and conductivity of aqueous electrolyte solutions.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Project

<a href="/en/project/GA22-03380S" target="_blank" >GA22-03380S: Aqueous mixtures with salts under extreme conditions – accurate experiments, molecular simulations and modeling</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2023

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Molecular Liquids

ISSN

0167-7322

e-ISSN

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Volume of the periodical

2023

Issue of the periodical within the volume

394

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

15

Pages from-to

"nestrankovano"

UT code for WoS article

001141348800001

EID of the result in the Scopus database

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