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Local molecular environment drives speciation and reactivity of ion complexes in concentrated salt solution

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12310%2F21%3A43902982" target="_blank" >RIV/60076658:12310/21:43902982 - isvavai.cz</a>

  • Alternative codes found

    RIV/61388963:_____/21:00545501

  • Result on the web

    <a href="https://www.sciencedirect.com/science/article/pii/S0167732221016226?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0167732221016226?via%3Dihub</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1016/j.molliq.2021.116898" target="_blank" >10.1016/j.molliq.2021.116898</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Local molecular environment drives speciation and reactivity of ion complexes in concentrated salt solution

  • Original language description

    The speciation and reactivity of aqueous salt solutions are important for a wide variety of applications. However, application of this information is inhibited by broad disagreement about composition, mechanisms, and structure in concentrated solutions especially. Here, neutron diffraction with isotopic substitution measurements on aqueous zinc chloride solutions are used to calibrate molecular dynamics simulations that include effective electronic polarization. This allows us to probe the origin of speciation and reactivity of zinc chloride-water ion complexes, ZnClx(H2O)(y)(2-x) (x &lt;= 4 and y &lt;= 6), by comparing the reactivity of species in concentrated (4.5 m) and dilute (0.01 m) conditions. Within the concentrated solution, it is found that the extended solvation environment is dominated by solvent-separated ion complexes whose presence increases the free energy of activation for interconversion of species while simultaneously enhancing their thermodynamic stability. This concentration-dependent reactivity and stability suggests that other reactions, such as the nucleation of solid phases, will also be affected. (C) 2021 The Authors. Published by Elsevier B.V.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • OECD FORD branch

    10403 - Physical chemistry

Result continuities

  • Project

    <a href="/en/project/LTAUSA17163" target="_blank" >LTAUSA17163: Molecular simulations of processes at solid-liquid interfaces</a><br>

  • Continuities

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

Others

  • Publication year

    2021

  • Confidentiality

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

Data specific for result type

  • Name of the periodical

    Journal of Molecular Liquids

  • ISSN

    0167-7322

  • e-ISSN

  • Volume of the periodical

    340

  • Issue of the periodical within the volume

    OCT 15 2021

  • Country of publishing house

    BE - BELGIUM

  • Number of pages

    10

  • Pages from-to

  • UT code for WoS article

    000696603300078

  • EID of the result in the Scopus database

    2-s2.0-85110765741