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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F24%3A00579659" target="_blank" >RIV/67985858:_____/24:00579659 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/44555601:13440/23:43897990 RIV/44555601:13440/24:43897990

Výsledek na webu

<a href="https://hdl.handle.net/11104/0348473" target="_blank" >https://hdl.handle.net/11104/0348473</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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

The structure of aqueous solutions of alkali metal halides is studied under ambient thermodynamic conditions and concentrations from infinite dilution to supersaturation using molecular dynamics simulations of phase-transferable polarizable models. The results of the solution densities, radial distribution functions, 3D spatial distribution 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 hydrated simultaneously by a shared water molecule are systematically presented. In particular, the results show and quantify how the strengths of the hydration bonds of different ions vary and how the hydration numbers decrease with increasing concentration in parallel with an increase in the number of contact cation-anion pairs. In most cases, they completely compensate for the loss of water-ion bonds by an increase in cation-anion bonds. An exception 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 low concentrations and causing full hydration of the ions, the second representing a lack of water necessary for full hydration of the ions and increasing with increasing concentration, and the third attracting counterions to the water-unoccupied sites of the hydration shells and also increasing with concentration. This concept can be used not only to understand the structural behavior of homogeneous electrolytes in thermodynamic equilibrium but also to study phenomena that involve preferential adsorption of ions on electrodes, in nanochannels, or porous materials. The data obtained for the number and strength of hydration bonds and ion pairs can also be used in further studies to elucidate the diffusion behavior, viscosity, and conductivity of aqueous electrolyte solutions.

Název v anglickém jazyce

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

Popis výsledku anglicky

The structure of aqueous solutions of alkali metal halides is studied under ambient thermodynamic conditions and concentrations from infinite dilution to supersaturation using molecular dynamics simulations of phase-transferable polarizable models. The results of the solution densities, radial distribution functions, 3D spatial distribution 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 hydrated simultaneously by a shared water molecule are systematically presented. In particular, the results show and quantify how the strengths of the hydration bonds of different ions vary and how the hydration numbers decrease with increasing concentration in parallel with an increase in the number of contact cation-anion pairs. In most cases, they completely compensate for the loss of water-ion bonds by an increase in cation-anion bonds. An exception 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 low concentrations and causing full hydration of the ions, the second representing a lack of water necessary for full hydration of the ions and increasing with increasing concentration, and the third attracting counterions to the water-unoccupied sites of the hydration shells and also increasing with concentration. This concept can be used not only to understand the structural behavior of homogeneous electrolytes in thermodynamic equilibrium but also to study phenomena that involve preferential adsorption of ions on electrodes, in nanochannels, or porous materials. The data obtained for the number and strength of hydration bonds and ion pairs can also be used in further studies to elucidate the diffusion behavior, viscosity, and conductivity of aqueous electrolyte solutions.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA22-03380S" target="_blank" >GA22-03380S: Vodné směsi se solemi při extrémních podmínkách - přesné experimenty, molekulární simulace a modelování</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2024

Kód důvěrnosti údajů

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

Název periodika

Journal of Molecular Liquids

ISSN

0167-7322

e-ISSN

1873-3166

Svazek periodika

394

Číslo periodika v rámci svazku

15 Jan

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

15

Strana od-do

123797

Kód UT WoS článku

001141348800001

EID výsledku v databázi Scopus

2-s2.0-85185846154