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81 results for “ionic liquids”
Dataset of "Fast carbon dioxide–epoxide cycloaddition catalyzed by metal and metal-free ionic liquids for designing non-isocyanate polyurethanes"
<p>The recycling of industrially produced greenhouse gases, such as CO2, into high-value-added chemicals is one of the most relevant strategies for reaching climate targets. A two-step strategy for designing non-isocyanate polyurethanes (NIPUs) from renewable carbon dioxide (CO2) using environmentally friendly conditions and catalysts is investigated. The first reaction step efficiently converts a mono-epoxidized monomer (phenyl glycidyl ether) into cyclic carbonates under mild reaction conditions and supercritical CO2, using imidazolium ionic liquids (ILs) as catalysts into cyclic carbonates. The DFT calculations suggested a comprehensive mechanistic pathway for the IL-catalyzed CO2-epoxy reaction showing a rate-determining step of the initial epoxide ring opening and the direct participation of IL-anions.</p>
Evolution of Surface Tension and Hansen Parameters of Homologous Series of Imidazolium-Based Ionic Liquids
<p>This is the raw data for the manuscript:</p> <p>Evolution of Surface Tension and Hansen Parameters of Homologous Series of Imidazolium-Based Ionic Liquids</p> <p> </p> <p>All data are sorted according to their appearance in the figures of the main manuscript. All data is stored as .xslx format, the content of the colums can be found in the headlines and is following the nomenclature of the manuscript.</p> <p>doi journal article: <a title="DOI URL" href="https://doi.org/10.1021/acs.langmuir.4c00094">https://doi.org/10.1021/acs.langmuir.4c00094</a></p>
Robust Method for Property Prediction via Artificial Neural Networks: Incorporating Key Structural Features for Carbon Dioxide – Ionic Liquid Mixtures
<p>This Dataset comprises two sub-sets of information:</p> <ul> <li>Database and Results of the work present in the paper "Robust Method for Property Prediction via Artificial Neural Networks: Incorporating Key Structural Features for Carbon Dioxide – Ionic Liquid Mixtures" published in The Journal of Physical Chemistry B (https://doi.org/10.1021/acs.jpcb.4c04432).</li> <li>Sample of the code used, in order to reproduce any of the results presented above. This can be found in the previous version of this Dataset (v1.0 https://zenodo.org/records/11216901)</li> </ul> <p> </p> <p>Regarding the sample code, an example for all ANN Models used in this work is provided. This includes the three models used:</p> <ol> <li>One based only on Critical Properties of Ionic Liquids (CRT Model)</li> <li>One based only on Structural Properties of Ionic Liquids (STR Model)</li> <li>One combination of the previous models, taking into account both Critical and Structural Properties (COMB Model)</li> </ol> <p>In this manner, it is possible to observe the differences between the performance of the different models, either through statiscal analysis or using graphical representation. This allows for the benchmarking to be done in a more concise way.</p>
HvADH salt bridges from simulation in a selection of ionic liquids
<p>VMD output .dat files of salt-bridges occurring for each step of HvADH trajectories in selected ionic liquids are provided in the file “saltbridges.zip”</p>
Optimized geometries for selected ions of ionic liquids and small molecules
<p>The geometries of these selected chemical entities were optimized at the ab initio or semiempirical levels of theory. They can be conveniently used to create more complicated systems through combining species like the free PACKMOL software offers. </p>
An energy harvester based on UV-polymerized short-alkyl-chain-modified [DBU][TFSI] ionic liquid electrets
<p>This dataset contains the measurement data for figures published in the journal article: </p> <p>An energy harvester based on UV-polymerized short-alkyl-chain-modified [DBU][TFSI] ionic liquid electrets (https://doi.org/10.1039/D3TA05448A)</p> <p>by Topias Järvinen, Nemanja Vucetic, Petra Palvölgyi, Olli Pitkänen, Tuomo Siponkoski, Helene Cabaud, Robert Vajtai, Jyri-Pekka Mikkola and Krisztian Kordas</p>
Appendix A. Supplementary material for: Water-like thermal conductivity of ionanofluids containing high aspect ratio multi-walled carbon nanotubes and 1-ethyl-3-methylimidazolium-based ionic liquids with cyano-functionalized anions
<p><span>Experimental data in numerical form for INFs composed of CNTs and [Emim]-based ILs with cyano-functionalized anions: density (Table S1), viscosity (Tables S2–S5), thermal conductivity (Tables S6, S7), and ANOVA analysis (Table S8).</span></p>
Ionic liquid Properties
<p>The set contains experimental data for 12 different properties: melting point, glass transition temperature, thermal decomposition temperature, viscosity, density, heat capacity, CO2 capacity, electrical and thermal conductivity, cytotoxicity towards the leukemia rat cell line IPC-81, surface tension and refractive index. The accompanying PDF file contains the literature references from which the data has been obtained. The structures for all the cations and anions are provided in the SMILES format.</p>
MAR2PROTECT Efficient Removal of Perfluorooctanoic acid (PFOA) using Fluorinated Ionic Liquids and Granular Activated Carbon DATASET
<p>Perfluoroalkylated and polyfluoroalkylated substances (PFAS) are persistent and bioaccumulative compounds in the environment and the human body. Their presence in high concentrations brings devastating consequences to health. Nowadays, there is an urgent need to develop efficient and sustainable processes that mitigate the damage caused by PFAS. This leads to improving the life quality of individuals. In the present work, for the first time, the extraction properties of PFOA with fluorinated ionic liquids (FILs) in aqueous media were evaluated. The most promising FIL is [P44414] [C4F9SO3] obtaining adsorption capacities up to 280 mg·g-1 in 72 h. Additionally, adsorption processes were carried out with granular activated carbon (GAC1240W) obtaining adsorption capacities up to 666 mg·g-1 best fitted with the pseudo-second order kinetic model with an equilibrium time of 48 h. Equilibrium assays showed maximum uptake capacities around 500 mg.g-1, and a multilayer adsorption due to the best fit to Freundlich model. Both FILs and GAC1240W can open new paths in PFAS adsorption processes from aqueous solutions. Taking advantage of the properties of each one of them, new, more efficient, and sustainable processes can be optimized in the future.</p>
Molecular trajectories and general MD files: Molecular insights on confined water in the nanochannels of self-assembled ionic liquid crystal
<p>This repository includes the MD simulation dataset of self-assembled ionic liquid crystal reported in the article of <a href="https://doi.org/10.1126/sciadv.abf0669"><em>Sci. Adv.</em> <strong>7</strong>, eabf0669 (2021) [DOI: 10.1126/sciadv.abf0669]</a>. The chemical structure of ionic liquid crystal is described in <a href="https://advances.sciencemag.org/content/advances/7/31/eabf0669/F1.large.jpg">Fig. 1A</a>. The cation involves an ionic moiety of <em>N</em>-methyl-<em>N</em>,<em>N</em>,<em>N</em>-triethylammonium group, and the terminals of the two alkyl chains are conjugated dienes. The anion is tetrafluoroborate BF<sub>4</sub>. The molecular and atomic-group charges of cation and anion are shown in the topology files named "ilc-oplsdft.itp" and "bf4-oplsdft.itp", respectively. The TIP3P and TIP4P/2005 models are employed for water molecules. After the careful equilibration process, the production MD was performed for 50 ns under the <em>NPT</em> condition at each composition. This dataset provides the configuration, topology, and general MD input files of Gromacs for all the states and models of bicontinuous and columnar structures obtained in the article. The 3D view of bicontinuous and columnar structures can be available in <a href="https://advances.sciencemag.org/content/advances/7/31/eabf0669/F2.large.jpg">Fig. 2</a>. The attached edr and log files are energy and general outputs of the MD simulation generated in our environment, and the xtc file is a trajectory output generated with a time interval of 20 ps.</p>
Data set related to the manuscript "Ionic liquids under confinement: From systematic variations of the ion and pore sizes towards an understanding of structure and dynamics in complex porous carbons"
<p>Graphical files in the agr format for all the figures in the main text of the manuscript entitled "Ionic liquids under confinement: From systematic variations of the ion and pore sizes towards an understanding of structure and dynamics in complex porous carbons" (10.1021/acsami.9b16740). Example of input file for one of the systems simulated.</p>
Data set related to the manuscript "Simulations of ionic liquids confined in surface-functionalized nanoporous carbons: Implications for energy storage"
<p>Graphical files in the agr format for all the figures in the manuscript entitled "Simulations of ionic liquids confined in surface-functionalized nanoporous carbons: Implications for energy storage". Examples of input files for the three systems simulated.</p>
Data for the article "Performance of SCAN density functional method for a set of ionic liquids"
<p>The repository (https://github.com/vilab-tartu/SCAN) contains the database, geometries and an illustrative ipython notebook supporting the article "Performance of SCAN density functional method for a set of ionic liquids". </p>
Temperature-dependent structure formation in the wetting layer of the ionic liquid [C2C1Im][OTf] on Au(111)
<p>Set of STM images, DFT calculations and MD simulations of [EMIm][OTf] on Au(111) with temperature dependence.</p>
Evaluation of short alkyl chain modified [DBU][TFSI] based ionic liquids as supercapacitor electrolytes
<p>This dataset contains the measurement data for figures (graphs) published in journal article:</p> <p>Evaluation of short alkyl chain modified [DBU][TFSI] based ionic liquids as supercapacitor electrolytes (doi:<span> <a title="https://doi.org/10.1016/j.electacta.2023.143659" href="https://doi.org/10.1016/j.electacta.2023.143659" target="_blank" rel="noopener">10.1016/j.electacta.2023.143659)</a></span></p> <p>by Olli Pitkänen, Nemanja Vucetic, Helene Cabaud, Eva Bozo, Topias Järvinen, Jyri-Pekka Mikkola and Krisztian Kordas </p>
Data set related to the manuscript "Dynamics and energetics of ion adsorption at the interface between a pure ionic liquid and carbon electrodes"
<p>Text files with data for plotting figures in the quoted manuscript. Example input files for simulations.</p>
The second research task in the project entitled "Research on the electrodialytic recovery of selected hydrophilic ionic liquids from post-reaction solutions" - NCN project SONATA-17, grant no. 2021/43/D/ST8/02776.
<p><span>The second research task carried out under the project concerns study <span>on the fouling and stability of the ion-exchange membranes</span>. The information relates to research performing for the NCN project SONATA-17, grant no. </span><span>2021/43/D/ST8/02776</span><span>.</span></p>
The first research task in the project entitled "Research on the electrodialytic recovery of selected hydrophilic ionic liquids from post-reaction solutions" - NCN project SONATA-17, grant no. 2021/43/D/ST8/02776.
<p><span>The first research task carried out under the project concerns study on the effectiveness of the selected hydrophilic ILs transport across ion-exchange membranes. The information relates to research performing for the NCN project SONATA-17, grant no. </span><span>2021/43/D/ST8/02776</span><span>.</span></p>
The third research task in the project entitled "Research on the electrodialytic recovery of selected hydrophilic ionic liquids from post-reaction solutions" - NCN project SONATA-17, grant no. 2021/43/D/ST8/02776.
<p><span>The third research task carried out under the project concerns <span>development of mathematical model to describe the transport of ionic liquid in the electrodialysis process. </span>The information relates to research performing for the NCN project SONATA-17, grant no. </span><span>2021/43/D/ST8/02776</span><span>.</span></p>
Wear topography measurements: selected polymers after friction tests with steel – lubrication with ionic liquids containing CNTs
<p>Measurement files of the topography of worn surfaces of polymers cooperating with steel and lubricated with hybrids of ionic liquids and carbon nanotubes. The files correspond to the tests presented in:</p> <p><span>Tribological tests - block-on-ring - polymers vs. AISI 4130 - IL+CNTs, IL+Cu_CNTs https://doi.org/10.5281/zenodo.10817199. </span></p>
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OpenNeuro
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