Group Contribution Method for Evaluation of Volumetric Properties of Ionic Liquids Using Experimental Data Recommended by Mathematical Gnostics.
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F17%3A00476006" target="_blank" >RIV/67985858:_____/17:00476006 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/acs.iecr.7b00753" target="_blank" >http://dx.doi.org/10.1021/acs.iecr.7b00753</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.iecr.7b00753" target="_blank" >10.1021/acs.iecr.7b00753</a>
Alternative languages
Result language
angličtina
Original language name
Group Contribution Method for Evaluation of Volumetric Properties of Ionic Liquids Using Experimental Data Recommended by Mathematical Gnostics.
Original language description
The volumetric properties of 81 different ionic liquids have been modeled as a function of temperature and pressure using an extended version of the group contribution method previously reported by our group. Prior to correlating collected data from the literature using this model, the mathematical gnostics was used to critically analyze experimental density data sets as a function of temperature and pressure to be then able to recommend one data set for each IL. In addition, recommended density data sets were then fitted as a function of temperature and pressure using a series of mathematical equations reported in the literature. These fitting equations were then assessed through the comparison of the calculated mechanical coefficients with the limited directly measured experimental data reported in the literature. Among these recommended data sets, 5399 density data points for 54 different ILs were then used as the training data set to determine the temperature and pressure dependences on the effective molar volume of 31 different cations and 24 different anions. Then 2522 density data points for 27 other ILs were used as a test data set to determine the accuracy of this method. In light of this analysis, excellent agreement was observed between calculated and recommended literature data within the whole temperature and pressure ranges investigated herein as stated by the overall relative average absolute deviation (RAAD) for each volumetric property, which was lower than 0.31% and 3.5% in the case of the density and isobaric thermal expansion coefficient of pure ILs, respectively. Finally, this model was further assessed with other methods reported in the literature in the case of the evaluation of the density of binary mixtures of two ILs as a function of temperature at atmospheric pressure. This analysis demonstrates that the proposed method shows a good ability to evaluate the density even in the case of mixture of ILs with a RAAD lower than 0.25%.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Industrial and Engineering Chemistry Research
ISSN
0888-5885
e-ISSN
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Volume of the periodical
56
Issue of the periodical within the volume
23
Country of publishing house
US - UNITED STATES
Number of pages
14
Pages from-to
6827-6840
UT code for WoS article
000403631000029
EID of the result in the Scopus database
2-s2.0-85021651324