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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Puzyn, Tomasz
University of Gdańsk
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (8/8 displayed)
- 2021Zeta potentials (ζ) of metal oxide nanoparticles: a meta-analysis of experimental data and a predictive neural networks modelingcitations
- 2020Relatively high-Seebeck thermoelectric cells containing ionic liquids supplemented by cobalt redox couplecitations
- 2018Implementation of a dynamic intestinal gut-on-a-chip barrier model for transport studies of lipophilic dioxin congenerscitations
- 2018Rare earth ions doped K2Ta2O6 photocatalysts with enhanced UV-vis light activitycitations
- 2017Which structural features stand behind micelization of ionic liquids? Quantitative Structure-Property Relationship studiescitations
- 2015Zeta potential for metal oxide nanoparticles: a predictive model developed by a nano-quantitative structure-property relationship approachcitations
- 2011Estimating persistence of brominated and chlorinated organic pollutants in air, water, soil, and sediments with the QSPR-based classification schemecitations
- 2008Calculation of quantum-mechanical descriptors for QSPR at the DFT level: is it necessary?citations
Places of action
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article
Which structural features stand behind micelization of ionic liquids? Quantitative Structure-Property Relationship studies
Abstract
HypothesisDifferent ions constituting ionic liquids (ILs) change their properties, including the Critical Micelization Concentration (CMC). It is possible to identify and quantitatively describe specific structural ions’ features having influence on the micelization of ILs. Moreover, it should be possible to verify, whether the phenomenon of micelization is governed by the influence of the single ion only, rather than being a sum of both ions’ mutual influence.ExperimentalThe qualitative and quantitative description of the structural properties responsible for micelles formation was performed with the use of the Quantitative Structure-Property Relationship (QSPR) approach. Structural features were expressed with help of the molecular GEometry, Topology, and Atom-Weights AssemblY (GETAWAY) descriptors system. The QSPR model was properly validated and its quality and usability was additionally proven by applying it to predict the CMC for 15,000 computationally designed ILs. It was the first model to the CMC assessment for ILs.FindingsThe analysis showed that longer (containing big hydrophobic domain), less spherical and not “folded” cations as well as bigger anions are the main factors causing the decrease of CMC. According to the presented model, the influence of cations and anions is independent.