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120 results for “hydrophobic”
Experimental data generated on the stability of hydrophobic porous materials
<div>/* **********</div> <div>/* This work is licensed under a Creative Commons Attribution 4.0 International License.</div> <div>/* **********</div> <div> </div> <div>Open access to experimental data generated by the project Electro-Intrusion (101017858, Horizon 2020, European Union, https://www.electro-intrusion.eu/en) along with the research to be used in intrusion-extrusion applications. Research pertaining to Task 2.1 (WP2). </div> <div>Underlying data for the publication Amayuelas, E. et al. Bimetallic Zeolitic Imidazole Frameworks for Improved Stability and Performance of Intrusion-Extrusion Energy Applications. The Journal of Physical Chemistry 2023, 127, 18310-18315. https://doi.org/10.1021/acs.jpcc.3c04368. Data related to Figures 2, 3 and 4 in the article.</div> <div> </div> <div>Dataset Identifier: 10.5281/zenodo.11273904</div> <div> </div> <div>Contact person: Eder Amayuelas (CIC energiGUNE). ORCID: </div> <div> </div> <div> </div> <div>The archive 'JPCC_3c04368.zip' contains 25 files:</div> <p> </p>
Structure and dynamics of water confined in cylindrical nanopores with varying hydrophobicity
<p>Supporting data for Phil. Trans. R. Soc. A 379: 20200403 (2021)</p> <p><a href="https://doi.org/10.1098/rsta.2020.0403">http://doi.org/10.1098/rsta.2020.0403</a></p>
RIBuild: Hygrothermal performance of hydrophobized masonry walls (KUL Vliet test building)
<p>Measurement data from a field study on a test building at KU Leuven, studying the hygrothermal performance of hydrophobised walls, provided with vapor tight or capillary active internal insulation. As a reference, also non-hydrophobized and non-insulated walls are analysed. The dataset also includes photo documentation of construction and installation of measurement sensors.</p> <p>Further details to be found in RIBuild deliverable D2.3.</p> <p>Overview of data files to be found in 'RIBuild data_WP2 KUL Vliet' as part of this dataset.</p>
Research data supporting: "Self-assembly of cyclic peptide monolayers by hydrophobic supramolecular hinges"
<p>This repository contains the set of modelling data shown in the paper:<strong> "Self-assembly of cyclic peptide monolayers by hydrophobic supramolecular hinges"</strong>, published on Chemical Science (DOI: 10.1039/d3sc03930g)</p>
Evaluation of surface properties that influence the self-cleaning action of hydrophobic plant leaves
<p>It is well established that many leaf surfaces display self-cleaning properties. However, an understanding of how the surface properties interact is still not achieved. Twelve different leaf types were selected for analysis due to their water repellency and self-cleaning properties.</p>
Molecular simulations of nanoscale two-phase Couette flow of a water-hexane system on a hydrophobic substrate
<p>This dataset contains the output of Molecular Dynamics simulations (MD) of two-phase Couette flow of water/hexane biphasic systems, in terms of density, velocity and temperature fields. Instructions on how to read and analyze the output files in the <code>.tar.gz</code> archives can be found in these previously-published datasets: <a href="https://doi.org/10.5281/zenodo.8077915">https://doi.org/10.5281/zenodo.8077915</a>, <a href="https://doi.org/10.5281/zenodo.6541983">https://doi.org/10.5281/zenodo.6541983</a></p> <p>The run output files are labeled using the following pattern: <code>hex-ca<capillary-number>-q<partial-charge>.tar.gz</code>. It is possible to obtain the wall speed/contact line speed from the capillary number using the following formula: <code>u_w = U_0*<capillary-number></code>, with <code>U_0 = 37.246 m/s</code>.</p> <p>To reproduce the runs it is necessary to use a specific version of Gromacs that allows for a special algorithm of pressure scaling with position restraints. The code can be obtained by cloning <a href="https://github.com/MicPellegrino/gromacs-flow-field.git">https://github.com/MicPellegrino/gromacs-flow-field.git</a>, and switching to the <code>flow-field-grid-visco-coms-deform</code> branch.</p> <p>The folder <code>conf-wat-hex.zip</code> contains the configuration files to reproduce MD simulations. To prepare the equilibration runs at constant pressure, run after having installed Gromacs:</p> <p><code>gmx grompp -f npt.mdp -p topology.top -c before-npt.gro -r before-npt.gro -o system-npt.tpr</code></p> <p>while to prepare the shear runs:</p> <p><code>gmx grompp -f shear.mdp -p topology.top -c after-npt.gro -r lambda0.gro -rb lambda1.gro -o system-shear.tpr</code></p> <p>Simulations are launched by running:</p> <p><code>gmx mdrun -v -s <tpr-file-name>.tpr <possibly-other-mdrun-flags></code></p> <p>Have fun simulating!</p>
Tailoring PVDF Membranes Surface Topography and Hydrophobicity by a Sustainable Two-Steps Phase Separation Process: dataset
<p>This is the dataset related to the article published in ACS Sustainable Chemistry & Engineering “Tailoring PVDF Membranes Surface Topography and Hydrophobicity by a Sustainable Two-Steps Phase Separation Process” DOI: 10.1021/acssuschemeng.8b01407</p>
Dataset for: On the Nature of Hydrophobic Organic Compound Adsorption to Smectite Minerals Using the Example of Hexachlorobenzene-Montmorillonite Interactions
<p><br>This dataset contains all data obtained from first principle DFT calculations at the PBE-D3 DFT level<br>by the program VASP for the paper published in the journal "Minerals". Please cite this article when using the dataset.<br><br>Title: "On the Nature of Hydrophobic Organic Compound Adsorption<br>to Smectite Minerals Using the Example of Hexachlorobenzene-Montmorillonite Interactions."</p> <p>Authors: Peter Grancic, Leonard Böhm, Martin H. Gerzabek, and Daniel Tunega <br>DOI10.3390/min13020280. </p> <p><br>The model systems are Ca-montmorillonite (Ca-Mt) models with varying layer charge from the Mg/Al substitutions.<br>Calculated are interaction energies of hexachlorobenzene (HCB) with Ca-Mt models in various configurations.<br>QE.dat file is file with collected energies of all models, Collect_QE.py is a selfmade python file for the collection of energies.<br>The structure of all directories is as following:<br>HCBCaxxx directories contain optimized HCB-CaMt complexes<br>HCBCaxxx_Clay directories contain pure CaMt models<br>HCBCaxxx_HOC directories contain only HOC molecule<br>Each directory contains:<br>-input geometry data (POSCAR file)<br>-optimized geometries (CONTCAR.norm file)<br>-input parameters for VASP (INCAR file)<br>-k-points (KPOINTS file)<br>-complete output files (OUTCAR.norm and vasprun.xml.norm files)<br>POTCAR file with pseudopotentials are not provided due to copyright rights.<br>Their type can be found in OUTCAR or vasprun.xml files.</p> <p>Funding: This work has been supported by German Research Foundation (Deutsche Forschungsgemeinschaft, DFG), grant number 443637168, BO5388/1–1 and Austrian Science Fund (Fonds zur Förderung der Wissenschaftlichen Forschung, FWF), grant number I 4876–N in the bilateral project ”Clay minerals as sorbents for hydrophobic organic chemicals – ClayHOC”. The results<br>presented have been achieved using the Vienna Scientific Cluster (VSC), project number 70544.</p> <p>Terms of use: These data are provided "as is", without any warranty. This dataset is provided under the Creative Commons Attribution 4.0 International license.</p>
Dataset for article: Adsorption of the hydrophobic organic pollutant hexachlorobenzene to phyllosilicate minerals
<p>This repository contains data obtained from first principle DFT calculations at the PBE-D3 DFT level<br>by the program VASP for the research article </p> <p><br>Title: "Adsorption of the hydrophobic organic pollutant hexachlorobenzene to phyllosilicate minerals"<br>published in Environmental Science and Pollution Research (2023) 30:36824–36837.</p> <p>Authors: Leonard Böhm, Peter Grančič, Eva Scholtzová, Benjamin Justus Heyde, Rolf-Alexander Düring, Jan Siemens, Martin H. Gerzabek & Daniel Tunega.</p> <p>Please cite that article when using this dataset.</p> <p>The systems in the dataset are models of Me-montmorillonite layers (Me = Li, Na, K, Rb, Cs, Mg, Ca, Sr, Ba)<br>interacting with hexachlorobenzene (HCB) molecule. Calculated are interaction energies of optimized geometries of HCB...Me-Mnt complexes. Dateset contains tables with collected calculated adsorption energies and main geometrical paramters.<br>The structure of dataset is following:<br>Rep_Ads_I directory contains directories for HCB molecule, and for complexes of HCB with Li-Mnt to Rb-Mnt. Each directory of complexes contains corresponding directory of isolated Me-Mnt layer. The second directory, Rep_ads_II has the same structure as Rep_Ads_I directory for Me=Mg, Ca, Sr, and Ba.<br>In each directory are the main files for VASP calculations:<br>input geometry data (POSCAR.norm file)<br>optimized geometry (CONTCAR.norm file)<br>input parameters for VASP (INCAR file)<br>k-points (KPOINT file)<br>complete output files (OUTCAR.norm and vasprun.xml.norm files)<br>POTCAR file with pseudopotentials are not provided due to copyright restrictions. Their type can be found in OUTCAR file or vasprun.xml file.</p> <p>Funding: This work has been supported by German Research Foundation (Deutsche Forschungsgemeinschaft, DFG), grant number 443637168, BO5388/1–1 and Austrian Science Fund (Fonds zur Förderung der Wissenschaftlichen Forschung, FWF), grant number I 4876–N in the bilateral project ”Clay minerals as sorbents for hydrophobic organic chemicals – ClayHOC”. The results<br>presented have been achieved using the Vienna Scientific Cluster (VSC), project number 70544.</p> <p>Terms of use: These data are provided "as is", without any warranty. This dataset is provided under the Creative Commons Attribution 4.0 International license.</p>
Raw data: Nanogels with tailored hydrophobicity and their behavior at air water interfaces
<p>Raw data for Journal article: "Nanogels with tailored hydrophobicity and their behavior at air/water interfaces"</p> <p>Abstract:</p> <p>The interfacial behavior of micro-/nanogels is governed to a large extent by the hydrophobicity of their polymeric network. Prevailing studies to examine this influence mostly rely on external stimuli like temperature or pH to modulate the colloidal hydrophobicity. Here, a sudden transition between hydrophilic and hydrophobic state prevents systematic and gradual modulation of hydrophobicity. This limits important correlations between interfacial behavior and quantitative physicochemical measures for network hydrophobicity. To address this challenge, we introduce a nanogel platform that allows accurate tuning of hydrophobicity on a molecular level. For this, via post-functionalization of active ester-based particles, we prepare poly(N-(2-hydroxypropyl)methacrylamide) (PHPMA) nanogels as a hydrophilic benchmark and introduce gradually varied amounts of hydrophobic propyl or dodecyl moieties to increase the nanogel hydrophobicity. We study the deformation and arrangement of these particles at an air/water interface and correlate the results with quantitative measures for nanogel hydrophobicity. We observe that increasing hydrophobicity of nanogels, either by increasing the hydrophobic moiety ratio or the alkyl chain length, leads to decreased particle deformability and aggregation of an interfacially-adsorbed monolayer. Contrary to what may be intuitively assumed, these changes are not gradual, but rather occur suddenly above a threshold in hydrophobicity. Our study further shows that the effect of hydrophobicity affects the nanogel properties differently in bulk and when adsorbed at liquid interfaces. Thus, this study establishes the transition of interfacial behavior between soft gel-like particles to a solid spherical morphology triggered by the increase in hydrophobicity.</p>
Dataset supporting manuscript entitled 'Partitioning of Small Hydrophobic Molecules into Polydimethylsiloxane in Microfluidic Analytical Devices'
<p>This is the dataset supporting the manuscript 'Surface and bulk modifications of polydimethylsiloxane to reduce absorption/adsorption of small molecules in lab-on-a-chip' published in Micromachines</p>
Characterisation of the conformations of amyloid beta42 in solution that may mediate its initial hydrophobic aggregation
<p>General: This is a data repository comprising all the bias-exchange metadynamics simulation files performed to characterise the structural ensemble of Amyloid-ß 42 peptide in solution.<br> The simulation was performed as an explicit model however the solvent was removed while uploading the trajectory to reduce file size.</p> <p>Files:<br> 1. XTCs : Cat19r0tp.xtc, Cat19r1tp.xtc, Cat19r2tp.xtc<br> 2. TPR : 19-mdrun0.tpr, 19-mdrun1.tpr,19-mdrun2.tpr<br> 3. HILLS and COLVAR files <br> 4. Others: Input.gro, PLumed input file, and topol.top</p> <p>for any further information<br> 1. Krushna Sonar : k.sonar@postgrad.curtin.edu.au<br> 2. Ricardo L. Mancera: <a href="mailto:R.Mancera@curtin.edu.au">R.Mancera@curtin.edu.a</a>u</p>
WT, Delta and Omicron RBDs Adsorption onto Hydrophobic, Hydrophilic Surfaces and Biological Interfaces
<p>Simulations (trajectories) and analysis of the 3 VoCs RBDs of the SARS-CoV-2.</p> <p>For more information go to this article: https://doi.org/10.1021/acs.jcim.4c00460</p>
Adsorption of the WT, delta and omicron variants onto hydrophobic and hydrophilic surfaces
<p>Adsorption of the WT, delta and omicron variants onto hydrophobic and hydrophilic surfaces. This contains 3 replicas of each.</p>
Adsorption patterns of the WT, delta and omicron variants onto hydrophobic and hydrophilic surfaces
<p>Adsorption of the WT, delta and omicron variants onto hydrophobic and hydrophilic surfaces. This contains 3 replicas of each.</p>
Data associated to the manuscript "Size-dependence of hydrophobic hydration at electrified gold/water interfaces"
<p>Contains input files and data used to generate the figures of the article: </p> <p>Size-dependence of hydrophobic hydration at electrified gold/water interfaces </p> <p>Alessandra Serva, Mathieu Salanne, Martina Havenith and Simone Pezzotti, <em>arXiv</em>, 2011.08825, 2020</p> <p><a href="https://arxiv.org/abs/2011.08825">https://arxiv.org/abs/2011.08825</a></p> <p>The folder <em>typical_input_files</em> contains typical MetalWalls input files used to perform the simulations. </p> <p>The folder <em>DATA_ASCII_FIGURES</em> contains the processed data used to plot all the figures of the paper.</p>
The structure of a tetrameric septin complex reveals a hydrophobic element essential for NC-interface integrity
<p>The septins of the yeast <i>Saccharomyces cerevisiae</i> assemble into hetero-octameric rods by alternating interactions between neighboring G-domains or N- and C-termini, respectively. These rods polymerize end to end into apolar filaments, forming a ring beneath the prospective new bud that expands during the cell cycle into an hourglass structure. The hourglass finally splits during cytokinesis into a double ring. Understanding these transitions as well as the plasticity of the higher order assemblies requires a detailed knowledge of the underlying structures.Here we present the first X-ray crystal structure of a tetrameric Shs1-Cdc12-Cdc3-Cdc10 complex at a resolution of 3.2 Å. Close inspection of the NC-interfaces of this and other septin structures reveals a conserved contact motif that is essential for NC-interface integrity of yeast and human septins <i>in</i> <i>vivo</i> and <i>in vitro</i>. Using the tetrameric structure as a template allowed AlphaFold-Multimer to propose a model of the octameric septin rod. </p>
Hydrophobically gated memristive nanopores for neuromorphic computing
<p>The file named "experimental.zip" has the .abf files of the different electrophysiology experiments realized on the engineered FraC.</p><p>The file named "model_pore.zip" has the initial condition, the LAMMPS file to run the RMD simulations as well as the files required to compute the free energy, P1 and P2.</p><p>The file named "frac_md.zip" has the files to run the FraC simulations, as well as the files necessary to compute the free energy, P1 and P2.</p><p> </p>
Voltage controlled iontronic switches: a computational method to predict electrowetting in hydrophobically gated nanopores
<p>Folder with numbered names ("0", "0.1", "n0.5") have the data from restrained molecular dynamics (".dat") and some trajectories (".xyz") at the applied voltage corresponding to the name of the folder. "n" in the folder name correspond to the negative voltages.</p> <p>Folders "wetting" and "drying" contain the data used to compute the wetting and drying rates at different applied voltages using Molecular Dynamics.</p>
NMR data for "Application of a Hydrophobic Polyglutamate Bearing a Triphenylphosphine Group for the Orientation of Pharmaceutically Active Compounds and the Measurement of Residual Dipolar Couplings"
<p>NMR raw data for the work titled:</p> <p>"Application of a Hydrophobic Polyglutamate Bearing a Triphenylphosphine Group for the Orientation of Pharmaceutically Active Compounds and the Measurement of Residual Dipolar Couplings"</p> <p>The archive consists of NMR spectra of all compounds synthesized and the NMR spectra used for the determination of RDCs (isotropic and anisotropic).</p>
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Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.
DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.