Thermodynamic Properties of Selected Homologous Series of Ionic Liquids Calculated Using Molecular Dynamics
Identifikátory výsledku
Kód výsledku v IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F16%3A43902536" target="_blank" >RIV/60461373:22340/16:43902536 - isvavai.cz</a>
Výsledek na webu
<a href="http://dx.doi.org/10.1021/acs.jpcb.5b11070" target="_blank" >http://dx.doi.org/10.1021/acs.jpcb.5b11070</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpcb.5b11070" target="_blank" >10.1021/acs.jpcb.5b11070</a>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
Thermodynamic Properties of Selected Homologous Series of Ionic Liquids Calculated Using Molecular Dynamics
Popis výsledku v původním jazyce
This work presents a molecular dynamics simulation study concerning the thermodynamic data of ionic liquids (ILs) including phase change enthalpies, liquid phase densities, radial and spatial distribution functions, and diffusive properties. Three homologous series of ILs were selected for this study, namely, 1-alkyl-3-methylimidazolium tetrafluoroborates, hexafluorophosphates, and 1,1,2,2-tetrafluoroethanesulfonates, so that properties of 36 ILs are calculated in total. The trends of calculated properties are compared to available experimental data and thoroughly discussed in context of the homologous series. The calculated trends of the vaporization enthalpies within the series are supported by analyzing the structural properties of the ILs. An excellent agreement of calculated structural properties (liquid phase density) with the experimental counterparts is reached. The calculated enthalpic properties are overestimated considerably; thus, further development of the force fields for ILs is required.
Název v anglickém jazyce
Thermodynamic Properties of Selected Homologous Series of Ionic Liquids Calculated Using Molecular Dynamics
Popis výsledku anglicky
This work presents a molecular dynamics simulation study concerning the thermodynamic data of ionic liquids (ILs) including phase change enthalpies, liquid phase densities, radial and spatial distribution functions, and diffusive properties. Three homologous series of ILs were selected for this study, namely, 1-alkyl-3-methylimidazolium tetrafluoroborates, hexafluorophosphates, and 1,1,2,2-tetrafluoroethanesulfonates, so that properties of 36 ILs are calculated in total. The trends of calculated properties are compared to available experimental data and thoroughly discussed in context of the homologous series. The calculated trends of the vaporization enthalpies within the series are supported by analyzing the structural properties of the ILs. An excellent agreement of calculated structural properties (liquid phase density) with the experimental counterparts is reached. The calculated enthalpic properties are overestimated considerably; thus, further development of the force fields for ILs is required.
Klasifikace
Druh
J<sub>x</sub> - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
CEP obor
CF - Fyzikální chemie a teoretická chemie
OECD FORD obor
—
Návaznosti výsledku
Projekt
—
Návaznosti
S - Specificky vyzkum na vysokych skolach
Ostatní
Rok uplatnění
2016
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Journal of Physical Chemistry B
ISSN
1520-6106
e-ISSN
—
Svazek periodika
120
Číslo periodika v rámci svazku
9
Stát vydavatele periodika
US - Spojené státy americké
Počet stran výsledku
10
Strana od-do
2362-2371
Kód UT WoS článku
000372042000032
EID výsledku v databázi Scopus
2-s2.0-84960488200