All

What are you looking for?

All
Projects
Results
Organizations

Quick search

  • Projects supported by TA ČR
  • Excellent projects
  • Projects with the highest public support
  • Current projects

Smart search

  • That is how I find a specific +word
  • That is how I leave the -word out of the results
  • “That is how I can find the whole phrase”

Molecular Dynamics Simulations, Solvatochromic Parameters, and Preferential Solvation in Aqueous Solutions of Ethaline, Ethylene Glycol, and Choline Chloride

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12310%2F20%3A43901238" target="_blank" >RIV/60076658:12310/20:43901238 - isvavai.cz</a>

  • Result on the web

    <a href="https://pubs.acs.org/doi/10.1021/acs.jced.0c00381#" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jced.0c00381#</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1021/acs.jced.0c00381" target="_blank" >10.1021/acs.jced.0c00381</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Molecular Dynamics Simulations, Solvatochromic Parameters, and Preferential Solvation in Aqueous Solutions of Ethaline, Ethylene Glycol, and Choline Chloride

  • Original language description

    Deep eutectic solvents (DESs) are recent solvents that have the basic characteristics close to ionic liquids, and they have been applied in several reactions. Adding molecular solvents especially water to DESs is beneficial in some cases such as biophysics and biochemistry. Therefore, understanding the effect of different solvents and preferred solvent is critical in binary mixtures. This work describes the principles to investigate the preferential solvation of probe dyes (4-nitroaniline, 4-nitroanisole, and Reichardts dye 30) in complex mixed solvents in detail. Experimental and theoretical studies were used to seek the preferential solvation of probes in aqueous solution of ethylene glycolcholine chloride (ethaline) and its components (aqueous solutions of ethylene glycol and choline chloride). Results confirmed that probes prefer to be solvated by ethaline and ethylene glycol. In detail, the microsphere solvation of probe dyes was analyzed, which confirmed fundamental roles of choline and ethylene glycol for synergism effects from ideal mixtures. In most of the mole fractions, probes prefer to be solvated in the order of components, namely, ethylene glycol and choline &gt; water &gt; chloride. Moreover, aggregation of solvents components around probes was calculated profoundly. Molecular dynamics simulations made it possible to understand which combinations of components in mixed solvents display preferential solvation. Also, as a minor goal, solvatochromic parameters in mentioned mixtures were discussed in the related section. Finally, density functional theory (DFT) calculations showed either bathochromic or hypsochromic shifts coming from changes in microsphere solvation and hydrogen bonding of probes with solvents.

  • 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/EF15_003%2F0000441" target="_blank" >EF15_003/0000441: Mechanisms and dynamics of macromolecular complexes</a><br>

  • Continuities

    P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Others

  • Publication year

    2020

  • 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 chemical and engineering data

  • ISSN

    0021-9568

  • e-ISSN

  • Volume of the periodical

    65

  • Issue of the periodical within the volume

    9

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    11

  • Pages from-to

    4556-4566

  • UT code for WoS article

    000571491400041

  • EID of the result in the Scopus database

    2-s2.0-85089958118