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21 results for “thermal transport”
How to transport veterinary drugs in insulated boxes to avoid thermal damage by heating or freezing
<p><strong>Documentation of the empiric data, measured in the heating and cooling chamber to determine the thermal constant for the investigated transport boxes.</strong></p> <p> </p> <p><strong>Background: </strong>The transport of veterinary drugs must comply with the general standards for drug storage. Although many vehicles are equipped with active heating and/or cooling devices assuring recommended storage conditions, simple insulated transport boxes are also often used. In this study, measurements for typical transport boxes were performed under laboratory conditions by the use of a climate chamber for a temperature of -20°C and 45°C to investigate the impact of box size, insulation material, liquid vs. dry filling products, filling degree and other parameters on the thermal performance of insulated boxes. Model calculations and instructions are presented to predict the retention time of recommended drug storage temperatures.</p> <p><strong>Results: </strong>The measurements and the model calculations showed that the loading of the transport boxes with additional water bottles to increase the heat capacity is appropriate to prolong the retention time of the recommended temperature range of the drugs. Insulated transport boxes are not suitable to store drugs over a period of more than approximately 12 hours. For practical use, a recipe is presented to measure the thermal properties of a transport box and the related retention time for which the recommended storage temperatures can be assured.</p> <p><strong>Conclusions: </strong>The following principles for drug transportation in vehicles are recommended: (1) Before transfer into boxes, drugs should always be thermally preconditioned (2) Increase the filling degree of the boxes with thermally preconditioned water bottles or re-usable thermal packs will increase the heat capacity. Do not deep-freeze the bottles or packs below 0°C to avoid drug freezing due to contact. (3) Open the lid of the boxes only to uncase drugs that are immediately needed. (4) The bigger the box and the higher the filling degree, the longer the retention time of the transport box. (5) Wherever possible, place the drug box at a cool site inside the vehicle. (6) The monitoring of the inside temperature of the transport boxes is recommended. <br> By the proper use of such transport boxes the recommended temperatures can be maintained over one working day.</p> <p> </p>
Dataset for "Highly Anisotropic Thermal Transport in LiCoO2"
<p>Associated crystal structure files and input/output of the phonon calculations from the manuscript "Highly Anisotropic Thermal Transport in LiCoO2".</p> <p>The crystal structure file "LiCoO2_optimised.vasp" is in the format of VASP, while "LiCoO2_optimised.cif" can be read by standard crystallographic software.</p> <p>The other files can be read by the Phonopy/Phono3py software, where the numbers "191919" and "272727" refer to the q-mesh used for Brillouin zone integration, i.e. 19x19x19 and 27x27x27.</p>
Efficiency and heat transport processes of low-temperature aquifer thermal energy storage systems: new insights from global sensitivity analyses - Supporting Dataset
<p>This dataset contains the files used to substantiate the outcomes of the publication <em>"Efficiency and heat transport processes of low-temperature aquifer thermal energy storage systems: new insights from global sensitivity analyses"</em>. </p> <p>It includes the output of 250 random model realizations of an aquifer thermal energy storage system in a thick productive aquifer (Case 1). It also includes the output of 500 random model realizations of an aquifer thermal energy storage system in a shallow alluvial aquifer (Case 2 part 1 and part 2).</p> <p>If there is interest in generating new output, the datset also includes the model input files for both cases.</p> <p>(Scripts to process the output data or to generate new output data can be found in the corresponding GitHub repository: https://github.com/lukatas/ATES_SensitivityAnalyses.git )</p>
Quantized thermal and spin transports of dirty planar topological superconductors
<p>The module contains the code and data corresponding to the paper arXiv:2308.16908, titled 'Quantized thermal and spin transports of dirty planar topological superconductors'.</p>
Slab transport of fluids to deep focus earthquake depths - thermal modeling constraints and evidence from diamonds
<p>This data set contains earthquake data and thermal models of subduction zones used in Shirey, S. B., Wagner, L. S., Walter, M. J., Pearson, D. G., & van Keken, P. E., "Slab transport of fluids to deep focus earthquake depths - thermal modeling constraints and evidence from diamonds", submitted to AGU Advances.</p> <p>There are four zip files:<br> 1) Events.zip contains the earthquake location data;<br> 2) PTeq.zip contains the estimated pressure and temperature in the EQ locations as projected onto slab top and Moho<br> 3) ThermalModels.zip contains the temperature along paths parallel to the slab top for each subduction zone<br> 4) ThermalModels_vtu.zip contains the temperature on the full computational grid<br> <br> See the README files for information on the data formats for 1-3.</p>
Thermal and dynamo evolution of the lunar core based on transport properties of Fe-S-P alloys
<p>These data are our original measured resistivity data and calculation data. </p>
Exploring the thermal and ionic transport of Cu+ conducting argyrodite Cu7PSe6 (Computational data)
<p>This repository contains computational data for the manuscript titled “Exploring the thermal and ionic transport of Cu+ conducting argyrodite Cu7PSe6”. It consists of outputs and analysis scripts for bonding analysis through LOBSTER, harmonic phonon, and Grüneisen parameters calculations using VASP and phonopy. </p>
Supporting Data for "Thermal Transport Through CTAB- and MTAB-Functionalized Gold Interfaces using Molecular Dynamics Simulations"
<p>This gzipped tar archive contains initial configurations and parameters used for the simulations in the manuscript:</p> <p>"Thermal Transport Through CTAB- and MTAB-Functionalized Gold Interfaces using Molecular Dynamics Simulations", by Sydney A. Shavalier, and J. Daniel Gezelter</p> <p>A note on naming conventions. All simulations have filenames with with two numbers - one that signifies simulation replica (1-5), and another that signified which step of equilibration/RNEMD was being performed. For example, lowmtab111_3opt4 would signify the third simulation replica of a low coverage MTAB system and a (111) gold facet, which was on its fourth equilibration step after optimization.</p> <p>The OpenMD simulation engine utilizes a number of file extensions that are present in this archive:</p> <p><strong>.omd</strong> : A combined MetaData and configuration file that is used to start a simulation <br><strong>.frc</strong> : a force field parameter file<br><strong>.eor</strong> : an 'end of run' or final configuration (same format as .omd)<br><strong>.stat</strong> : status file with instantaneous information about energies, temperatures, etc. These are generally large and have not been included, as they can be regenerated easily from the .omd file.<br><strong>.report </strong>: a post-simulation file containing thermodynamic averages from the .stat file<br><strong>.dump</strong> : a full trajectory file containing positions and velocities sampled at a 'sampleTime' specified in the .omd file. These are generally very large and have not been included, as they can be regenerated from the .omd file.<br><strong>.rnemd</strong> : Contains spatial information about temperatures, densities, etc. for simulations run under reverse non-equilibrium molecular dynamics</p> <p>Other data analyis or utility file extensions:</p> <p><strong> .pack</strong> : Files for creating systems with Packmol<br><strong> .z</strong> : Density \rho(z) for specific selected atom types<br><strong> .r </strong> : Density \rho(r) for specific selected atom types<br><strong> .p2z</strong> : Legendre Polynomial Correlation using z as reference axis<br><strong> .p2r</strong> : Legendre Polynomial Correlation using radial vector as reference axis<br> <strong>.chargez</strong> : Charge density as a function of z-axis<br> <strong>.charger</strong> : Charge density as a function of radius<br> <strong>.agr</strong> : Grace graphing package data<br><strong> .xyz </strong> : XYZ (Cartesian) coordinates for visualization<br> </p> <p>The archive is organized as follows:</p> <p> ./CTAB/111: Simulations of Au(111) functionalized with CTAB<br> final systems begin with "highctab"<br> RNEMD simulations are in ./CTAB/111/RNEMD<br> ./CTAB/110: Simulations of Au(110) functionalized with CTAB<br> final systems begin with "highctab"<br> RNEMD simulations are in ./CTAB/110/RNEMD<br> ./CTAB/100: Simulations of Au(100) functionalized with CTAB<br> final systems begin with "highctab"<br> RNEMD simulations are in ./CTAB/100/RNEMD<br> ./MTAB/111: Simulations of Au(111) functionalized with MTAB <br> final systems begin with "highmtab" or "lowmtab"<br> RNEMD simulations are in ./MTAB/111/RNEMD<br> ./MTAB/110: Simulations of Au(110) functionalized with MTAB<br> final systems begin with "highmtab" or "lowmtab"<br> RNEMD simulations are in ./MTAB/110/RNEMD<br> ./MTAB/100: Simulations of Au(100) functionalized with MTAB <br> final systems begin with "highmtab" or "lowmtab"<br> RNEMD simulations are in ./MTAB/100/RNEMD<br> ./MTAB/NP/R10: Simulations of Au Nanoparticles (r = 10 angstroms),<br> functionalized with MTAB<br> final systems begin with "highmtab" or "lowmtab"<br> RNEMD simulations are in ./MTAB/NP/R10/RNEMD</p> <p>Systems that were run with metal polarizability turned on have 'fq' as part of their filenames.</p>
PDB files of "Characterization of ligand-induced thermal stability of the human organic cation transporter 2 (OCT2)"
<p>The predicted alphafold structure of OCT2 (Uniprot O15244) was embedded in a DPPC model membrane, solvated with TIP3P water and subjected to 250 ns molecular dynamics simulation using the Desmond module of Schroedingers Drug Discovery Suite. The last 150 ns were used for clustering and the cluster with most of the members (cluster0) was selected as a model for OCT2. Based on that (still predicted, but optimised) model we performed docking with various substrates for which we also provide the obtained docking pose. See Publication in Frontiers in Pharmacology (DOI: 10.3389/fphar.2023.1154213) for details and results.</p>
MInTe2 (M=Ag, Cu) thermal and electronic transport properties
<p>HiPhive, ShengBTE and AMSET files that contain thermal and electronic transport properties of MInTe2 (M=Ag, Cu)</p>
Data from: Anomalous thermal transport in Eshelby twisted van der Waals nanowires
Open the record for dataset details and reuse information.
Uncertainty-aware molecular dynamics from Bayesian active learning: Phase Transformations and Thermal Transport in SiC
<p>Machine learning interatomic force fields are promising for combining high computational efficiency and accuracy in modeling quantum interactions and simulating atomic level processes. Active learning methods have been recently developed to train force fields efficiently and automatically. Among them, Bayesian active learning utilizes principled uncertainty quantification to make data acquisition decisions. In this work, we present an efficient Bayesian active learning workflow, where the force field is constructed from a sparse Gaussian process regression model based on atomic cluster expansion descriptors. To circumvent the high computational cost of the sparse Gaussian process uncertainty calculation, we formulate a high-performance approximate mapping of the uncertainty and demonstrate a speedup of several orders of magnitude. As an application, we train a model for silicon carbide (SiC), a wide-gap semiconductor with complex polymorphic structure and diverse technological applications in power electronics, nuclear physics and astronomy. We show that the high pressure phase transformation is accurately captured by the autonomous active learning workflow. The trained force field shows excellent agreement with both \textit{ab initio} calculations and experimental measurements, and outperforms existing empirical models on vibrational and thermal properties. The active learning workflow is readily generalized to a wide range of systems, accelerates computational understanding and design.</p>
Quantized electrical, thermal, and spin transports of non-Hermitian clean and dirty two-dimensional topological insulators and superconductors
<p>The module contains the code and data corresponding to the paper arXiv:2408.00763. The README.txt file contains the description as to how to navigate through the files.</p>
Data and software for "A numerical study of inhibiting effect and mechanism of thermal front on sediment transport in a stratified continental sea"
<p>Data and software for "A numerical study of inhibiting effect and mechanism of thermal front on sediment transport in a stratified continental sea"</p>
DFT-based Phonon-computations for "Considering the Role of Ion Transport in Diffuson-Dominated Thermal Conductivity"
<p>These are the harmonic phonon and Grüneisen parameter computations for the publication "Considering the Role of Ion Transport in DiffusonDominated Thermal Conductivity". VASP and Phonopy outputs are included in this data set.</p>
The Moxibustion-Induced Thermal Transport Effect Between The Heart And Lung Meridians
ClinicalTrials.gov study NCT05330403. IPD Sharing: NO. Countries: 1. Publications: 1.
Impacts of Strain-insensitive Soft Phonon Modes on the Lattice Thermal Transport: A Comparative Study of A2XB6-type Perovskites
Open the record for dataset details and reuse information.
Thermal Transport through Single-Molecule Junctions - data
<p>Raw data as displayed in the figures of the paper "Thermal Transport through Single-Molecule Junctions", Nanoletters (2019), <a href="https://doi.org/10.1021/acs.nanolett.9b02089">https://doi.org/10.1021/acs.nanolett.9b02089</a></p>
Data for paper "Influence of hole transport and thermal reactions in photo-driven water oxidation kinetics on crystalline TiO2"
<p>The reaction schemes, parameters, and result data </p>
Figure of merit and thermal and electronic transport properties of binary skutterudites
<p>Figure of merit and thermal and electronic transport properties of binary skutterudites calculated by first principles</p>
ScienceDex guides
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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.