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%2F44555601%3A13440%2F23%3A43897990" target="_blank" >RIV/44555601:13440/23:43897990 - isvavai.cz</a>

Výsledek na webu

<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>

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 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.

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 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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

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

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

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

Rok uplatnění

2023

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

—

Svazek periodika

2023

Číslo periodika v rámci svazku

394

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

15

Strana od-do

"nestrankovano"

Kód UT WoS článku

001141348800001

EID výsledku v databázi Scopus

—