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6 results for “Amorphous Ice”
Simulated water models with Apoferritin for use in cryo-EM image simulations with amorphous ice
<p>This dataset contains the atomic coordinates of several water models produced using the NAMD molecular dynamics software. The contents of each file is listed below.</p> <ul> <li><strong><em>water_81_coords.pdb</em></strong> - water only in a cubic box with side length 81A</li> <li><strong><em>water_243_coords.pdb</em></strong> - water only in a cubic box with side length 243A</li> <li><strong><em>water_486_coords.pdb</em></strong> - water only in a cubic box with side length 486A</li> <li><strong>water_567_coords.pdb</strong> - water only in a cubic box with side length 567A</li> <li><strong><em>water_645_coords.pdb</em></strong> - water only in a cubic box with side length 645A</li> <li><strong><em>water_735_coords.pdb</em></strong> - water only in a cubic box with side length 735A</li> <li><strong><em>apo_water_723_coords.pdb</em></strong> - water and apoferritin in a cubic box with side length 723A where apoferritin atoms are constrained</li> </ul>
S-chains adsorbed onto amorphous water ice models
<p>This Supporting Material contains:</p> <ul> <li>The fractional coordinates of DFT optimized adsorption complexes for crystalline and amorphous periodic ice models in <a href="https://www.moldraw.unito.it/_sgg/m1m1s43_1.htm">.mol</a> format, editable with <a href="http://www.moldraw.unito.it/">MOLDRAW</a>, using <a href="http://www.crystal.unito.it/">CRYSTAL17</a> computer code;</li> <li>The images of Raman and IR spectra computed for gas phase and adsorbed S-chains. </li> <li>The frequencies and their intensities computed for each species in gas phase, adsorbed in the cavity region and on the flat region. </li> </ul>
Unveiling a Common Phase Transition Pathway of High-Density Amorphous Ices through Time-Resolved X-ray Scattering
<p>XFEL Pump-Probe experiments on VHDA.</p> <p><strong><span>DOI: 10.1063/5.0216904</span></strong></p> <p>The data that support the findings of this study are available here.</p> <p> </p>
Dataset: Infrared Spectroscopy and Quadrupole Mass Spectrometry during Temperature Programmed Desorption of Mixed Hyper-volatile (CO, N2, Ar) and Amorphous Ices (H2O, CO2)
<p>IR spectra of H2O:CO and CO2:CO ices mixed at 2 concentrations (5:1 and 15:1) and grown to 7 thicknesses (50 to 3000 ML). Spectra are also included for a smaller set of H2O:N2, H2O:Ar, CO2:N2, and CO2:Ar ices. </p> <p>The files are .txt files, where the first column is wavenumber (cm-1) and the second is IR absorbance.</p> <p>QMS data taken during TPD of H2O:CO and CO2:CO ices mixed at 2 concentrations (5:1 and 15:1) and grown to 7 thicknesses (50 to 3000 ML). Data are also included for a smaller set of H2O:N2, H2O:Ar, CO2:N2, and CO2:Ar ices.</p> <p>Constructing TPD curves require 2 files for each ice, a .asc file and a .xls file. The .asc files contain the relative time (s) and ion count for many relevant m/z. The .xls files contain time (s) and temperature (K). Time from each file can be interpolated to produce ion count as a function of temperature.</p>
Experimental data for: Medium-density amorphous ice
<p><span class="pre-line-wrapping ng-binding">Amorphous ices govern a range of cosmological processes and are potentially key materials for explaining the anomalies of liquid water. A substantial density gap between low-density amorphous (LDA) and the high-density amorphous ices (HDA) with liquid water in the middle is a cornerstone of our current understanding of water. However, we show that ball milling 'ordinary' ice I<em>h</em> at low temperature gives a structurally distinct medium-density amorphous ice (MDA) within this density gap. These results raise the possibility that MDA is the true glassy state of liquid water or alternatively a heavily sheared crystalline state. Remarkably, the compression of MDA at low temperature leads to a sharp increase of its recrystallization enthalpy highlighting that H<sub>2</sub>O can be a high-energy geophysical material.</span></p>
Experimental data for: Medium-density amorphous ice
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