342 research outputs found
Data associated to the manuscript "Co-Ion Desorption as the Main Charging Mechanism in Metallic 1T-MoS2 Supercapacitors"
No full textSupporting data for the article:
Co-Ion Desorption as the Main Charging Mechanism in Metallic 1T-MoS2 Supercapacitors
Sheng Bi, Salanne Mathieu, ACS Nano, 2022
https://pubs.acs.org/doi/10.1021/acsnano.2c07272
The folders slab and slit contain typical MetalWalls input files used to perform the simulations for two electrode geometries
Computational Dataset for "Reversible Magnesium and Aluminium-ions Insertion in Cation-Deficient Anatase TiO2"
No full textThis dataset contains the computational data and analysis for the paper "Reversible Magnesium and Aluminium-Ions Insertion in Cation-Deficient Anatase TiO2" (https://doi.org/10.1038/nmat4976).
The repository contains:
1. Input and output files for the DFT calculations, performed using VASP. This is detailed below in the Data section.
2. A `vasp_summary` script, that collects the relevant VASP data into a file `F-TiO2_intercalation_data.yaml`.
3. A Jupyter notebook, `F-TiO2 intercalation energies.ipynb`, containing the data analysis, and code for plotting intercalation energies.
2 and 3 both depend on the vasppy Python module (https://github.com/bjmorgan/vasppy, https://doi.org/10.5281/zenodo.801663), available under the MIT licence.All calculations were performed using VASP 5.3.5. Input files for each calculation are contained within the dataset.
For further details, please see the associated paper, available at
http://opus.bath.ac.uk/57334/.Relevant data (energies of optimised structures) were extracted using the included `vasp_summary`. Intercalation energies and voltages were calculated with the included Jupyter notebook. Both steps use the `vasppy` Python module, available at https://github.com/bjmorgan/vasppy
Data associated to the manuscript "Size-dependence of hydrophobic hydration at electrified gold/water interfaces"
No full textContains input files and data used to generate the figures of the article:
Size-dependence of hydrophobic hydration at electrified gold/water interfaces
Alessandra Serva, Mathieu Salanne, Martina Havenith and Simone Pezzotti, arXiv, 2011.08825, 2020
https://arxiv.org/abs/2011.08825
The folder typical_input_files contains typical MetalWalls input files used to perform the simulations.
The folder DATA_ASCII_FIGURES contains the processed data used to plot all the figures of the paper
Data associated to the manuscript "Formation of Polymer-Like Nanochains with Short Lithium-Lithium Distances in a Water-in-Salt Electrolyte"
No full text<p>Contains input files and data used to generate the figures of the article:</p>
<p>Formation of Polymer-Like Nanochains with Short Lithium-Lithium Distances in a<br>Water-in-Salt Electrolyte</p>
<p>Kateryna Goloviznina, Alessandra Serva and Mathieu Salanne</p>
<p><em>ChemRxiv</em>, <a href="https://doi.org/10.26434/chemrxiv-2023-1v49c">10.26434/chemrxiv-2023-1v49c</a>, 2023</p>
<p>The folder <em>CP2K_inputs</em> contains typical input files used to perform the simulations.</p>
<p>The other folders contain the raw data and the scripts used to plot the figures of the paper.</p>
Data associated to the manuscript "Structural and dynamic properties of soda-lime-silica in the liquid phase"
No full textContains input files and data used to generate the figures of the article:
Structural and dynamic properties of soda-lime-silica in the liquid phase
Alessandra Serva, Allan Guerault, Yoshiki Ishii, Emmanuelle Gouillart, Ekaterina Burov, and Mathieu Salanne, arXiv, 2009.07198, 2020
https://arxiv.org/abs/2009.07198
The folder *DATA_ASCII_FIGURES* contains the processed data used to plot all the figures of the article.This work was supported by the French National Research Agency (project MAGI, Grant No. ANR-17-CE08-0019-04
Simulation data associated to the manuscript "Controlling the Hydrophilicity of the Electrochemical Interface to Modulate the Oxygen-Atom Transfer in Electrocatalytic Epoxidation Reactions"
No full textContains input files used to perform the simulations of the article:
Controlling the Hydrophilicity of the Electrochemical Interface to Modulate the Oxygen-Atom Transfer in Electrocatalytic Epoxidation Reactions
Florian Dorchies, Alessandra Serva, Dorian Crevel, Jérémy de Freitas, Nikolaos Kostopoulos, Marc Robert, Ozlem Sel, Mathieu Salanne and Alexis Grimaud
*ChemRxiv*, 2022
https://doi.org/ 10.26434/chemrxiv-2022-wjsbs-v2
Each folder contains 2 input files for MetalWalls, which is available [here](https://gitlab.com/ampere2/metalwalls). The corresponding systems are the following:
Bulk liquids:
Acetonitrile - water - LiClO4
Acetonitrile - water - LiClO4 with cyclooctene
Acetonitrile - water - TBAClO4
Acetonitrile - water - TBAClO4 with cyclooctene
Liquids in contact with gold electrodes:
Acetonitrile - water - LiClO4
Acetonitrile - water - LiClO4 with cyclooctene
Acetonitrile - water - TBAClO4
Acetonitrile - water - TBAClO4 with cycloocten
Modelling and evaluating the consequences of the presence of O2− in NaF–ZrF4 molten fluoride salt
No full textThe framework of this study is the potential use of molten salts in the nuclear industry
of the future. Those systems properties have been determined from finite temperature molecular
dynamics simulations with a realistic representation of the interatomic interactions
(the dipole-polarizable ion model, DIPPIM).
Among the quantities that can be obtained from molecular dynamics simulations,
structural and dynamic properties hold particular interest for this work : those are mandatory
to determine the various molten salts capabilities for being used as coolants in
nuclear reactors, or the speciation of fission products in silicate glasses. This work has
been particularly focused on the effect of adding small amounts of oxides in a fluorozirconate
based molten salt. The formation of molecular ions based on strong Zr–O–Zr bonds
results in an important medium-range ordering of the system and in a noticeable slowing
of the dynamics of the ions, accompanied by an increase of the viscosity.
Keywords
Fluoride ionic molten salts, fourth generation nuclear reactor, concentration of oxide,
molecular dynamics, computer simulations, structural study, dynamical analysis, viscosity,
diffusion, NaF–ZrF4.Outgoin
Modelling and evaluating the consequences of the presence of O2− in NaF–ZrF4 molten fluoride salt
No full textThe framework of this study is the potential use of molten salts in the nuclear industry
of the future. Those systems properties have been determined from finite temperature molecular
dynamics simulations with a realistic representation of the interatomic interactions
(the dipole-polarizable ion model, DIPPIM).
Among the quantities that can be obtained from molecular dynamics simulations,
structural and dynamic properties hold particular interest for this work : those are mandatory
to determine the various molten salts capabilities for being used as coolants in
nuclear reactors, or the speciation of fission products in silicate glasses. This work has
been particularly focused on the effect of adding small amounts of oxides in a fluorozirconate
based molten salt. The formation of molecular ions based on strong Zr–O–Zr bonds
results in an important medium-range ordering of the system and in a noticeable slowing
of the dynamics of the ions, accompanied by an increase of the viscosity.
Keywords
Fluoride ionic molten salts, fourth generation nuclear reactor, concentration of oxide,
molecular dynamics, computer simulations, structural study, dynamical analysis, viscosity,
diffusion, NaF–ZrF4.Outgoin
Modelling and evaluating the consequences of the presence of O2− in NaF–ZrF4 molten fluoride salt
No full textThe framework of this study is the potential use of molten salts in the nuclear industry
of the future. Those systems properties have been determined from finite temperature molecular
dynamics simulations with a realistic representation of the interatomic interactions
(the dipole-polarizable ion model, DIPPIM).
Among the quantities that can be obtained from molecular dynamics simulations,
structural and dynamic properties hold particular interest for this work : those are mandatory
to determine the various molten salts capabilities for being used as coolants in
nuclear reactors, or the speciation of fission products in silicate glasses. This work has
been particularly focused on the effect of adding small amounts of oxides in a fluorozirconate
based molten salt. The formation of molecular ions based on strong Zr–O–Zr bonds
results in an important medium-range ordering of the system and in a noticeable slowing
of the dynamics of the ions, accompanied by an increase of the viscosity.
Keywords
Fluoride ionic molten salts, fourth generation nuclear reactor, concentration of oxide,
molecular dynamics, computer simulations, structural study, dynamical analysis, viscosity,
diffusion, NaF–ZrF4.Outgoin
Data sets for "Structure and dynamics of aqueous NaCl solutions at high temperatures and pressures"
No full textData sets used to prepare Figures 1-11, 13-16, 18-19, 21-23, 25-26, 28, 30-31, S1-S9 and S12 in the Journal of Chemical Physics article entitled "Structure and dynamics of aqueous NaCl solutions at high temperatures and pressures." The data sets refer to the structure and dynamics of a solution of 5 molal NaCl in heavy water (D2O).The data sets were collected using the methods described in the published paper.The data sets were analysed using the methods described in the published paper.The figures were prepared using QtGrace (https://sourceforge.net/projects/qtgrace/). The data set corresponding to a plotted curve within an QtGrace file can be identified by clicking on that curve.The files are labelled according to the corresponding figure numbers. The units for each axis are identified on the plots
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