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50 results for “Graphitization”
Data from: Complex conductivity of graphitic schists and sandstones
Spectral Induced Polarization spectra were carried out on 3 graphitic schists and 2 graphitic sandstones. The microstructural arrangement of graphite of two graphitic schists was studied with thin sections using transmitted and reflected light optical and electron microscopic methods. Chemical maps of selected areas confirm the presence of carbon. The complex conductivity spectra were measured in the frequency range 10 mHz to 45 kHz and in the temperature range +20°C down to -15°C. The measured spectra are fitted with a double Cole Cole complex conductivity model with one component associated with the polarization of graphite and the second component associated with the Maxwell Wagner polarization. The Cole Cole exponent and the chargeability are observed to be almost independent of temperature including in freezing conditions. The conductivity and relaxation time are dependent on the temperature in a predictable way. As long as the temperature decreases, the electrical conductivity decreases and the relaxation time increases. A finite element model is able to reproduce the observed results. In this model, we consider an intra-grain polarization mechanism for the graphite and a change of the conductivity of the background material modeled with an exponential freezing curve. One of the core sample (a black schist), very rich in graphite, appears to be characterized by a very high conductivity (approximately 30 S m-1). Two induced polarization profiles are discussed in the area of Thorens. The model is applied to the chargeability data to map the volumetric content of graphite.
Dataset associated to Untangling cooperative effects of pyridinic and graphitic nitrogen sites at metal-free N-doped carbon electrocatalysts for the oxygen reduction reaction
<p>This dataset contains the raw data for the published article "Untangling Cooperative Effects of Pyridinic and Graphitic Nitrogen Sites at Metal‐Free N‐Doped Carbon Electrocatalysts for the Oxygen Reduction Reaction". The dataset contains Electrochemistry, RAMAN and Xray photoelectron spectroscopy measures. This publication has emanated from research conducted with the financial support of Science Foundation Ireland under Grant No. 13/CDA/2213. J.A.B. acknowledges support from the Irish Research Council under Grant No. GOIPG/2014/399. This project has received funding from the European Union's Horizon 2020 Research and Innovation Programme under the Marie Skłodowska‐Curie grant agreements No. 748968 (FREMAB) and 799175 (HiBriCarbon). The results of this publication reflect only the authors' view and the Commission is not responsible for any use that may be made of the information it contains.</p>
Figures for Development, retainment, and assessment of the graphite-electrolyte interphase in Li-ion batteries regarding the functionality of SEI-forming additives
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Simulation Data for Design of Peptides that Fold and Self-Assemble on Graphite
<p>This data set for the manuscript entitled "Design of Peptides that Fold and Self-Assemble on Graphite" includes all files needed to run and analyze the simulations described in the this manuscript in the molecular dynamics software NAMD, as well as the output of the simulations. The files are organized into directories corresponding to the figures of the main text and supporting information. They include molecular model structure files (NAMD psf or Amber prmtop format), force field parameter files (in CHARMM format), initial atomic coordinates (pdb format), NAMD configuration files, Colvars configuration files, NAMD log files, and NAMD output including restart files (in binary NAMD format) and trajectories in dcd format (downsampled to 10 ns per frame). Analysis is controlled by shell scripts (Bash-compatible) that call VMD Tcl scripts or python scripts. These scripts and their output are also included.</p> <p>Version: 2.0</p> <p>Changes versus version 1.0 are the addition of the free energy of folding, adsorption, and pairing calculations (Sim_Figure-7) and shifting of the figure numbers to accommodate this addition.</p> <p><br> Conventions Used in These Files<br> ===============================</p> <p>Structure Files<br> ----------------<br> - graph_*.psf or sol_*.psf (original NAMD (XPLOR?) format psf file including atom details (type, charge, mass), as well as definitions of bonds, angles, dihedrals, and impropers for each dipeptide.)</p> <p>- graph_*.pdb or sol_*.pdb (initial coordinates before equilibration)<br> - repart_*.psf (same as the above psf files, but the masses of non-water hydrogen atoms have been repartitioned by VMD script repartitionMass.tcl)<br> - freeTop_*.pdb (same as the above pdb files, but the carbons of the lower graphene layer have been placed at a single z value and marked for restraints in NAMD)<br> - amber_*.prmtop (combined topology and parameter files for Amber force field simulations)<br> - repart_amber_*.prmtop (same as the above prmtop files, but the masses of non-water hydrogen atoms have been repartitioned by ParmEd)</p> <p>Force Field Parameters<br> ----------------------<br> CHARMM format parameter files:<br> - par_all36m_prot.prm (CHARMM36m FF for proteins)<br> - par_all36_cgenff_no_nbfix.prm (CGenFF v4.4 for graphene) The NBFIX parameters are commented out since they are only needed for aromatic halogens and we use only the CG2R61 type for graphene.<br> - toppar_water_ions_prot_cgenff.str (CHARMM water and ions with NBFIX parameters needed for protein and CGenFF included and others commented out)</p> <p>Template NAMD Configuration Files<br> ---------------------------------<br> These contain the most commonly used simulation parameters. They are called by the other NAMD configuration files (which are in the namd/ subdirectory):<br> - template_min.namd (minimization)<br> - template_eq.namd (NPT equilibration with lower graphene fixed)<br> - template_abf.namd (for adaptive biasing force)</p> <p>Minimization<br> -------------<br> - namd/min_*.0.namd</p> <p>Equilibration<br> -------------<br> - namd/eq_*.0.namd</p> <p>Adaptive biasing force calculations<br> -----------------------------------<br> - namd/eabfZRest7_graph_chp1404.0.namd<br> - namd/eabfZRest7_graph_chp1404.1.namd (continuation of eabfZRest7_graph_chp1404.0.namd)</p> <p>Log Files<br> ---------<br> For each NAMD configuration file given in the last two sections, there is a log file with the same prefix, which gives the text output of NAMD. For instance, the output of namd/eabfZRest7_graph_chp1404.0.namd is eabfZRest7_graph_chp1404.0.log.</p> <p>Simulation Output<br> -----------------<br> The simulation output files (which match the names of the NAMD configuration files) are in the output/ directory. Files with the extensions .coor, .vel, and .xsc are coordinates in NAMD binary format, velocities in NAMD binary format, and extended system information (including cell size) in text format. Files with the extension .dcd give the trajectory of the atomic coorinates over time (and also include system cell information). Due to storage limitations, large DCD files have been omitted or replaced with new DCD files having the prefix stride50_ including only every 50 frames. The time between frames in these files is 50 * 50000 steps/frame * 4 fs/step = 10 ns. The system cell trajectory is also included for the NPT runs are output/eq_*.xst.</p> <p>Scripts<br> -------<br> Files with the .sh extension can be found throughout. These usually provide the highest level control for submission of simulations and analysis. Look to these as a guide to what is happening. If there are scripts with step1_*.sh and step2_*.sh, they are intended to be run in order, with step1_*.sh first.</p> <p><br> CONTENTS<br> ========</p> <p>The directory contents are as follows. The directories Sim_Figure-1 and Sim_Figure-8 include README.txt files that describe the files and naming conventions used throughout this data set.</p> <p>Sim_Figure-1: Simulations of N-acetylated C-amidated amino acids (Ac-X-NHMe) at the graphite–water interface.</p> <p>Sim_Figure-2: Simulations of different peptide designs (including acyclic, disulfide cyclized, and N-to-C cyclized) at the graphite–water interface.</p> <p>Sim_Figure-3: MM-GBSA calculations of different peptide sequences for a folded conformation and 5 misfolded/unfolded conformations.</p> <p>Sim_Figure-4: Simulation of four peptide molecules with the sequence cyc(GTGSGTG-GPGG-GCGTGTG-SGPG) at the graphite–water interface at 370 K.</p> <p>Sim_Figure-5: Simulation of four peptide molecules with the sequence cyc(GTGSGTG-GPGG-GCGTGTG-SGPG) at the graphite–water interface at 295 K.</p> <p>Sim_Figure-5_replica: Temperature replica exchange molecular dynamics simulations for the peptide cyc(GTGSGTG-GPGG-GCGTGTG-SGPG) with 20 replicas for temperatures from 295 to 454 K.</p> <p>Sim_Figure-6: Simulation of the peptide molecule cyc(GTGSGTG-GPGG-GCGTGTG-SGPG) in free solution (no graphite).</p> <p>Sim_Figure-7: Free energy calculations for folding, adsorption, and pairing for the peptide CHP1404 (sequence: cyc(GTGSGTG-GPGG-GCGTGTG-SGPG)). For folding, we calculate the PMF as function of RMSD by replica-exchange umbrella sampling (in the subdirectory Folding_CHP1404_Graphene/). We make the same calculation in solution, which required 3 seperate replica-exchange umbrella sampling calculations (in the subdirectory Folding_CHP1404_Solution/). Both PMF of RMSD calculations for the scrambled peptide are in Folding_scram1404/. For adsorption, calculation of the PMF for the orientational restraints and the calculation of the PMF along z (the distance between the graphene sheet and the center of mass of the peptide) are in Adsorption_CHP1404/ and Adsorption_scram1404/. The actual calculation of the free energy is done by a shell script ("doRestraintEnergyError.sh") in the 1_free_energy/ subsubdirectory. Processing of the PMFs must be done first in the 0_pmf/ subsubdirectory. Finally, files for free energy calculations of pair formation for CHP1404 are found in the Pair/ subdirectory.</p> <p>Sim_Figure-8: Simulation of four peptide molecules with the sequence cyc(GTGSGTG-GPGG-GCGTGTG-SGPG) where the peptides are far above the graphene–water interface in the initial configuration.</p> <p>Sim_Figure-9: Two replicates of a simulation of nine peptide molecules with the sequence cyc(GTGSGTG-GPGG-GCGTGTG-SGPG) at the graphite–water interface at 370 K.</p> <p>Sim_Figure-9_scrambled: Two replicates of a simulation of nine peptide molecules with the control sequence cyc(GGTPTTGGGGGGSGGPSGTGGC) at the graphite–water interface at 370 K.</p> <p>Sim_Figure-10: Adaptive biasing for calculation of the free energy of the folded peptide as a function of the angle between its long axis and the zigzag directions of the underlying graphene sheet.</p> <p> </p>
Dataset of "Graphite lubrication of highly loaded contacts: humidity-dependent friction and structural transition to turbostratic carbon"
<p>Initial atomic configurations for DFTB-MD simulations (Fig. 8-10, Fig. S7).</p>
Finite element meshes of graphite foam samples for Image-Based Simulation (IBSim) of experimental laser flash analysis
<p>Image-Based Simulation (IBSim) meshes:<br> Finite element mesh of laser flash analysis (LFA) disc samples made of a graphite foam material (KFoam). The IBSim meshes are generated directly from a 3D volumetric image of a graphite foam block. The 3D image was generated with an X-ray tomography scan performed by Dr Llion Evans with Manchester X-ray Imaging Facility equipment, which was funded in part by the EPSRC (grants EP/F007906/1, EP/F001452/1 and EP/I02249X/1). Segmentation of the data into a binarized image was achieved with ImageJ. Conversion of the segmented data to FE mesh was achieved using ScanIP, part of the Simpleware suite of programmes, version 7 (Synopsys Inc., Mountain View, CA, USA).</p> <p>The graphite foam has anisotropic properties partly due to its microstructure. This dataset contains three meshes, one for each alignment along cartesian axes.</p> <p>The FE meshes use the EnSight Gold file format and may be visualised using Paraview (<a href="https://www.paraview.org">https://www.paraview.org</a>).</p> <p>The CT data used for the mesh is available as a separate dataset:</p> <p>This data was used originally for the following publications (please cite if re-using the data):<br> Ll.M. Evans, L. Margetts, P.D. Lee, C.A.M. Butler, E. Surrey, “Image based in silico characterisation of the effective thermal properties of a graphite foam”, Carbon, Vol. 143, pp. 542-558, 2018. <a href="https://doi.org/10.1016/j.carbon.2018.10.031">https://doi.org/10.1016/j.carbon.2018.10.031</a></p>
Finite element analysis results from simulation of fusion energy heat exchange component: hybrid CAD/IBSim model including a graphite foam interlayer
<p>Temperature profile data from a finite element analysis of a conceptual design for a fusion energy heat exchange component (monoblock). The mesh is a hybrid from a computer aided design (CAD) drawing for the pipe and armour and IBSim for the interlayer. The IBSim interlayer is generated directly from a 3D volumetric image of a graphite foam block (KFoam). The 3D image was generated with an X-ray tomography scan performed by Dr Llion Evans with Manchester X-ray Imaging Facility equipment, which was funded in part by the EPSRC (grants EP/F007906/1, EP/F001452/1 and EP/I02249X/1). Conversion of the data to FE mesh was achieved using ScanIP, part of the Simpleware suite of programmes, version 7 (Synopsys Inc., Mountain View, CA, USA).</p> <p>The mesh used for the analysis is available as a separate dataset:</p> <p><a href="https://doi.org/10.5281/zenodo.3522319">https://doi.org/10.5281/zenodo.3522319</a></p> <p>This data was used originally for the following publications (please cite if re-using the data):</p> <p>Ll.M. Evans, L. Margetts, P.D. Lee, C.A.M. Butler, E. Surrey, “Image based in silico characterisation of the effective thermal properties of a graphite foam”, Carbon, Vol. 143, pp. 542-558, 2018. <a href="https://doi.org/10.1016/j.carbon.2018.10.031">https://doi.org/10.1016/j.carbon.2018.10.031</a></p> <p>Ll.M. Evans, L. Margetts, P.D. Lee, C.A.M. Butler, E. Surrey, “Improving modelling of complex geometries in novel materials using 3D imaging”, Proceedings of NEA International Workshop on Structural Materials for Innovative Nuclear Systems, Manchester, UK, July 2016. <a href="https://www.oecd-nea.org/science/smins4/documents/P1-18_LlME_SMINS4_paper_reviewed.pdf">https://www.oecd-nea.org/science/smins4/documents/P1-18_LlME_SMINS4_paper_reviewed.pdf</a></p>
Dataset for publication Functionalisation of graphite and thermally reduced graphene oxide with bishydrazone copper(I) nitrate salt
<p>Dataset for publication Functionalisation of graphite and thermally reduced graphene oxide with bis-hydrazone copper(I) nitrate salt.</p> <p>The dataset contains all relevant data and figures regarding the manuscript "Functionalisation of graphite and thermally reduced graphene oxide with bis-hydrazone copper(I) nitrate salt".</p> <p>All Figures are in tiff format and all relevant data are in csv formats. </p> <p>The data in csv format are labelled as specified in the corresponding images (e.g. Figure 4A csv file corresponds to data used to plot graphs from Figure 4A etc.). </p> <p>Axis labeling and units are always specified at the beginning of individual columns. If more than one curve was plotted from the csv file, the conditions can also be found at the beginning of corresponding columns.</p>
Larmor SESANS data of Papyex flexible graphite
<p>SESANS data measured on the Larmor instrument (at the ISIS Neutron and Muon Source, a spallation neutron source) of a sheet of Papyex flexible graphite.</p> <p>Data are in the current (as of 11 November 2024) SESANS (or *.ses) format. This format includes metadata along with a header with four-column data (spin-echo length in Å, normalized scattering correlation function in Å^{-2} cm^{-1}, error in the normalized scattering correaltion function in the same units, and the neutron wavelength in Å).</p> <p>The names of the files are the run numbers of the measurement, and the magnet poleshoe angles are given in the DataFileTitle block in the file header. All measurements were made using Larmor's 2 MHz RF system.</p> <p>Two files are presented per measurement. One (run_sesans.ses) is the data processed using the instrument polarization directly, and the other (run_sesans_tcorr.ses) is the same data after correction using the measured transmission (as in Li et al. 2019 doi:10.1038/s41598-019-44493-9).</p>
Nanoscale zero-valent iron loaded vermiform expanded graphite for the removal of Cr (VI) from aqueous solution
<p><span>Cr (VI)</span><span> is indispensable in industrial manufacturing, and its extensive use leads to severe heavy-metal pollution in the water environment around people, posing a </span><span>great</span><span> danger to physical health and living environment of multitudinous organisms. Expanded graphite (EG) is considered as a typical material for adsorption, while nanoscale zero-valent iron (nZVI) can be applied to degrade and sedimentate various organic or inorganic pollutants. In this study, a simultaneous collaboration of EG and nZVI is carried out, with the investigation on the influence of different test conditions for adsorption performances. These findings demonstrate that nZVI@EG manifests favorable adsorptive performance on the removal of hexavalent chromium efficiently. nZVI, acted as an electron donor, is supposed to reduce Cr(VI) to Cr(III), turning itself into iron oxide or hydroxide. The whole process is an exothermic reaction, accompanying chemical reduction and physical adsorption. And Cr(III) is fastened on the appearance by deposition of chromium hydroxide or ferrochromium complex precipitation, which greatly reduces the total chromium content in the aqueous solution. Herein, as a new composite adsorbent, nZVI@EG shows promising prospects of practical applications in water contamination and environmental remediation.</span></p>
Intermolecular hydrogen bond ruptured by graphite with different lamellar number
<p>Intermolecular hydrogen bonds are formed through the electrostatic attraction between the hydrogen nucleus on a strong polar bond and high electronegative atom with an unshared pair of electrons and a partial negative charge. It affects the physical and chemical properties of substances. Based on this, we presented a physical method to modulate intermolecular hydrogen bonds for not changing the physical-chemical properties of materials. The graphite and graphene is added into the glycerol respectively by being used as a viscosity reducer in this paper. The samples are characterized by Raman and <sup>1</sup>H-NMR. Results show that intermolecular hydrogen bonds are adjusted by graphite or graphene. The rheology of glycerol is reduced to varying degrees. TEM and computer simulation show that the spatial limiting action of graphite or graphene is the main cause of breaking the intermolecular hydrogen bond network structure. We hope this work reveals the potential interplay between nanomaterials and hydroxyl liquids, which will contribute to the field of solid-liquid coupling lubrication.</p>
Videos of lithium titanate and graphite at 1 MHz and 5 MHz
<p>This repository contains videos from commercially available lithium titanate and graphite microparticles. The particles are suspended in water with Tween 20 and dropped on an array of electrodes. Frequencies of 1 MHz and 5 MHz were applied. One video shows the switch from 1 MHz to 5 MHz with lithium titanate particles present on the electrodes. </p>
Dataset from Paper "Simultaneously Incorporating Atomically Dispersed Co-Nx sites with Graphitic Carbon Layer-Wrapped Co9S8 Nanoparticles for Oxygen Reduction in Acidic Electrolyte" DOI: 10.1002/celc.202300110
<table> <tbody> <tr> <td>The data in this spreadsheet was used to produce the figures in the paper</td> <td> </td> <td> </td> <td> </td> <td> </td> <td> </td> </tr> <tr> <td>Authors:</td> <td>Jun Wu, Mengjun Gong, Wuyi Zhang, Asad Mehmood, Jinfeng Zhang, Ghulam Ali, Anthony Kucernak</td> </tr> <tr> <td>Title:</td> <td>Simultaneously Incorporating Atomically Dispersed Co-Nx sites with Graphitic Carbon Layer-Wrapped Co9S8 Nanoparticles for Oxygen Reduction in Acidic Electrolyte</td> </tr> <tr> <td>Journal:</td> <td>ChemElectroChem</td> <td> </td> <td> </td> <td> </td> <td> </td> <td> </td> <td> </td> <td> </td> <td> </td> <td> </td> </tr> <tr> <td>DOI:</td> <td>10.1002/celc.202300110</td> <td> </td> <td> </td> <td> </td> <td> </td> <td> </td> <td> </td> <td> </td> <td> </td> </tr> <tr> <td>Please cite the above reference if you wish to use this data</td> <td> </td> <td> </td> <td> </td> <td> </td> <td> </td> <td> </td> </tr> </tbody> </table>
Intermolecular hydrogen bond ruptured by graphite with different lamellar number
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Data from: Complex conductivity of graphitic schists and sandstones
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Nanoscale zero-valent iron loaded vermiform expanded graphite for the removal of Cr (VI) from aqueous solution
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Enhancement of flaky graphite cleaning by ultrasonic treatment
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A Three‐Dimensional Porous Organic Semiconductor Based on Fully sp2‐Hybridized Graphitic Polymer
<p>Dimensionality plays an important role in the charge transport properties of organic semiconductors. Although three- dimensional semiconductors, such as Si, are common in inorganic materials, imparting electrical conductivity to covalent three- dimensional organic polymers is challenging. Here, we report the synthesis of a three-dimensional π-conjugated porous organic polymer (3D p-POP) using catalyst-free Diels−Alder cycloaddition polymerization followed by acid-promoted aromatization. With a surface area of 801 m<sup>2</sup> g<sup>-1</sup> , full conjugation throughout the carbon backbone, and an electrical conductivity of 6(2) x 10<sup>–4</sup> S cm<sup>–1</sup> upon treatment with I<sub>2</sub> vapor, the 3D p-POP represents the first member of a new class of permanently porous 3D organic semiconductors.</p>
Experimental data for "Superradiant Thomson scattering from graphite in the extreme ultraviolet"
<p>Pretreated experimental data of an extreme ultraviolet (EUV) Thomson scattering experiment on highly oriented pyrolytic graphite (HOPG), described in the PNAS paper "Superradiant Thomson scattering from graphite in the extreme ultraviolet" by the same authors. Details on the experimental geometry and setup are available in the paper. </p> <p>The data contain information on the distribution of the Thomson scattering intensity, at varying the incident intensity. Given the observation that the ratio of the scattered to incident intensity is not constant throughout the experiment, but depends on the incident intensity, the pulse-by-pulse measured intensities are treated as follows. </p> <p>Each independent dataset (at given incident wavelength and polarization) of our experiment was treated by averaging the ratio of I_scat to the incoming I_0, R_scat (I_0) = I_scat (I_0)/I_0, over several different sample points. The average was taken in small enough intervals of I_0. Statistically meaningful data were obtained rejecting I_0 intervals with too few (<5) data within them and (rare) fluctuations larger than twice the standard deviations. These data are reported in the available files. </p> <p>The files are named after the value of the wavelength and polarization of the EUV free electron laser beam, exciting the HOPG sample.</p> <p>"lambda0-4nm" -> incident wavelength 4.08 nm<br>"lambda0-5nm" -> incident wavelength 4.74 nm<br>"pol-s" -> polarization orthogonal to the scattering plane<br>"pol-p" -> polarization parallel to the scattering plane</p> <p>The file column are as follows: <br>col. 1: incident EUV pulse intensity I_0 (central values for of the sampled intervals, see above)<br>col. 2: ratio between scattered and incident intensity R_scat = I_scat/I_0<br>col. 3: experimental error associated to col. 2, estimated as the standard deviation in the data relative to a given I_0 interval<br>col. 4: scattering angle.</p> <p>Col. 1,2,3 are in arbitrary units, as discussed in detail in the paper. </p> <p>Please note that in the case of lambda0-4nm, pol-s, two datasets are available, relative to two different graphite samples: these differ for a scaling value of I_0 (about the 20%), possibly associated to a slightly different surface quality and/or focusing conditions. </p> <p> </p>
Raw Data of "Ultra-High Strength of Nanocrystalline Inconel 718 Composites by High-Pressure Torsion Deformation and Graphite Reinforcements"
<p>The data set contains the raw data used in "Ultra-High Strength of Nanocrystalline Inconel 718 Composites by High-Pressure Torsion Deformation and Graphite Reinforcements"</p> <p>The file "READ ME FIRST" is a list that assigns the file names of the raw data to the figures used in this study.</p> <p>The raw data contains:</p> <ul> <li>SEM micrographs and fractographs</li> <li>TEM micrographs</li> <li>EDS measurements</li> <li>Microhardness measurements</li> <li>Micro tensile test measurements</li> </ul>
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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)
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DANDI Archive for NWB datasets
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