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12 results for “liquid electrolyte”
Inferring global dynamics from local structure in liquid electrolytes.
<p>Molecular dynamics simulation data (obtained using the HOOMD-blue package) used to generate results in "Inferring global dynamics from local structure in liquid electrolytes". </p> <p>108 bulk electrolytic systems were simulated with twelve concentrations ranging from 0.0005 σ−3 to 0.05 σ−3 and nine Bjerrum lengths in the range 2.5 σ to 10.0σ. Each simulation consisted of cations, anions, and solvent, all of which are modelled as beads of diameter σ (the Lennard-Jones unit of distance) and unit mass. If the size of each bead is mapped to the size of a water molecule (2.75 Å), the concentration range of 0.0005 σ−3 to 0.05 σ−3 approximately corresponds to 0.04 M to 4 M in real units. </p> <p>For example, the system with concentration 0.01 σ−3 and Bjerrum length 4.0σ has the following relevant file names: </p> <p>"conc0.01_lb4.0.dcd" contains the MD trajectory, and "initial_config_conc0.01.gsd" contains the initial configuration.</p> <p>The jupyter notebook "sample_data_analysis.ipynb" illustrates how to load these trajectories as well as the computed molar conductivities for each system.</p> <p>"transport_coefficients.zip" contains the computed Onsager transport coefficients for each of the simulated systems. </p>
Dataset for publication: "Magnesium and Aluminum in Contact with Liquid Battery Electrolytes: Ion Transport through Interphases and in the Bulk"
<div> </div> <div> <p>This is the experimental raw data set associated with the following publication: M. Löw, J. Grill, MM May, and J. Popovic-Neuber, Magnesium and Aluminium in Contact with Liquid Battery Electrolyte: Ion Transport through Interphases and in the Bulk, ACS Material Letters (2024). DOI:10.1021/acsmaterialslett.4c01589</p> <p>The data set is organized according to the publication's figures. </p> </div>
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>
Investigation of protic ionic liquid electrolytes for porous RuO2 micro-supercapacitors (dataset)
<p>Figures dataset for Journal of Power Sources 548 (2022) 232040</p>
Data associated to the article "On the key role of electrolyte-electrode van der Waals interactions in the simulation of ionic liquids-based supercapacitors"
<p>Contains input files and data used to generate the figures of the article:</p> <p>On the key role of electrolyte-electrode van der Waals interactions in the simulation of ionic liquids-based supercapacitors</p> <p>Camille Bacon, Alessandra Serva, Céline Merlet, Patrice Simon, and Mathieu Salanne,<br> *Electrochimica Acta*, 2023</p> <p>See here for a preprint: https://chemrxiv.org/engage/chemrxiv/article-details/63a0354aa53ea6785d504e28</p> <p>The folder *input_files* contains input files for each system for MetalWalls, which is available at https://gitlab.com/ampere2/metalwalls</p> <p>The folder *raw_data* contain files with the data used to plot the Figures of the paper</p>
Dataset for "Strain induced electrochemical behaviours of ionic liquid electrolytes in an electric double layer capacitor: Insights from molecular dynamics simulations"
<p>The datafile contains molecular dynamics simulation results for analysing the electrochemical behaviour of ionic liquid based EDLC under compression and tension.</p>
Dataset for publication: "Long term porosity of solid electrolyte interphase on model silicon anodes with liquid battery electrolytes"
<p>This is the dataset used to produce the figures for the publication "Long term porosity of solid electrolyte interphase on model silicon anodes with liquid battery electrolytes"</p>
Data: Role of chemisorbing species in growth at liquid metal-electrolyte interfaces revealed by in situ X-ray scattering
<p>Data used for the Figures of the paper: Role of chemisorbing species in growth at liquid metal-electrolyte interfaces revealed by in situ X-ray scattering</p>
Molecular Dynamics Simulations of Tetraglyme-LiTFSI Liquid Electrolytes With Various Salt Concentrations Confined Between Charged Electrodes (+/- 1.00 e/nm²)
<p>Data set containing molecular dynamics (MD) simulations performed with <a href="https://www.gromacs.org/">Gromacs</a> to investigate the effect of salt concentration on the atomistic structure and dynamics of tetraglyme-LiTFSI liquid electrolytes in the vicinity of charged, graphite-like model electrodes. The model electrodes carry a surface charge of +/- 1.00 e/nm².</p> <p>LiTFSI = Lithium bis(trifluoromethanesulfonyl)imide, sometimes also abbreviated as Li[NTf2].</p> <p>The data set contains:</p> <ul> <li>Gromacs input and output files (except trajectories due to their huge filesize)</li> <li>Processed data</li> </ul>
Molecular Dynamics Simulations of Monoglyme-LiTFSI Liquid Electrolytes With Various Salt Concentrations Confined Between Charged Electrodes (+/- 1.00 e/nm²)
<p>Data set containing molecular dynamics (MD) simulations performed with <a href="https://www.gromacs.org/">Gromacs</a> to investigate the effect of salt concentration on the atomistic structure and dynamics of monoglyme-LiTFSI liquid electrolytes in the vicinity of charged, graphite-like model electrodes. The model electrodes carry a surface charge of +/- 1.00 e/nm².</p> <p>LiTFSI = Lithium bis(trifluoromethanesulfonyl)imide, sometimes also abbreviated as Li[NTf2].</p> <p>The data set contains:</p> <ul> <li>Gromacs input and output files (except trajectories due to their huge filesize)</li> <li>Processed data</li> </ul>
Molecular Dynamics Simulations of Monoglyme-LiTFSI Liquid Electrolytes With Various Salt Concentrations Confined Between Uncharged Electrodes
<p>Data set containing molecular dynamics (MD) simulations performed with <a href="https://www.gromacs.org/">Gromacs</a> to investigate the effect of salt concentration on the atomistic structure and dynamics of monoglyme-LiTFSI liquid electrolytes in the vicinity of uncharged, graphite-like model electrodes.</p> <p>LiTFSI = Lithium bis(trifluoromethanesulfonyl)imide, sometimes also abbreviated as Li[NTf2].</p> <p>The data set contains:</p> <ul> <li>Gromacs input and output files (except trajectories due to their huge filesize)</li> <li>Processed data</li> </ul>
Molecular Dynamics Simulations of Tetraglyme-LiTFSI Liquid Electrolytes With Various Salt Concentrations Confined Between Uncharged Electrodes
<p>Data set containing molecular dynamics (MD) simulations performed with <a href="https://www.gromacs.org/">Gromacs</a> to investigate the effect of salt concentration on the atomistic structure and dynamics of tetraglyme-LiTFSI liquid electrolytes in the vicinity of uncharged, graphite-like model electrodes.</p> <p>LiTFSI = Lithium bis(trifluoromethanesulfonyl)imide, sometimes also abbreviated as Li[NTf2].</p> <p>The data set contains:</p> <ul> <li>Gromacs input and output files (except trajectories due to their huge filesize)</li> <li>Processed data</li> </ul>
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