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20 results for “thermodynamic properties”
Data for: Deriving early hydration cement paste phase assemblage, microstructure development and elastic properties using thermodynamic simulation and multi-scale material modeling
<h2>Description</h2> <p>DATA REPOSITORY FOR</p> <p>Title: Deriving early hydration cement paste phase assemblage, microstructure development and elastic properties using thermodynamic simulation and <br> multi-scale material modeling<br>By: Eva Jägle, Jithender J. Timothy, Daniel Jansen, Alisa Machner<br>Accepted by: Cement and Concrete Research</p> <p>This dataset presents the data of the paper 'Deriving early hydration cement paste phase assemblage, microstructure development and elastic properties using thermodynamic simulation and multi-scale material modeling' submitted to and accepted by Cement and Concrete Research. The dataset follows the structure of the paper such that the calculations described therein can be reproduced.</p> <p>Data is available on three types of cement: Two ordinary Portland cements of different grinding fineness (CEM I 42.5 R und CEM I 52.5 R) and one limestone-containing blended cement (CEM II/A-LL 42.5 R). The data refer to the first 24 hours of hydration and temperature conditions of 20°C (for CEM I 42.5 R, CEM I 52.5 R, CEM II/A-LL 42.5 R) and 35°C (for CEM I 52.5 R). All data were retrieved for cement pastes with a water-to-cement ratio of 0.45.</p> <p>The dataset contains raw and processed data from quantitative X-ray diffraction, 5PL cement dissolution fitting, thermodynamic simulation with GEMS, multi-scale material modeling, ultrasonic testing and Vicat penetration tests. The data is mainly available in .xlsx files together with short descriptions in ReadMe.txt files.</p>
Thermodynamic properties of ammonia-water (NH3H2O mixture). In Esperanto
<p>Thermodynamic data for the ammonia-water mixture are adapted from: Ibrahim, O. M. (1993). Thermodynamic properties of ammonia-water mixtures. In ASHRAE Transactions: Symposia (Vol. 93, p. 1495). <br> <br> </p>
Vertical profiles of stable water isotopes and thermodynamic properties from research flights during the L-WAIVE field campaign in June 2019
<p>This datasets contains the measurements of stable water isotopes conducted during the Lacustrine-Water vApor Isotope inVentory Experiment (L-WAIVE) field campaign taking place in June 2019 in the Annecy valley in the French Alps (Chazette et al. 2021). The measurements were conducted using a Picarro laser spectrometer L2130-i that was installed on an ultralight aircraft. The Picarro measurements of atmospheric humidity are merged measurements of thermodynamic properties by a fast-response temperature and humidity probe (iMet XQ-2; see also Chazette et al. 2021) interpolated on 10s temporal resolution.</p> <p>The data is provided on a one file per flight. All variables are described in README.</p> <p>This dataset has been used in Thurnherr et al. (submitted) for a comparison study of stable water isotopes measurements from various platforms and COSMOiso model simulations.</p>
Numerical Calculation of the Thermodynamic Properties of Silver Erbium Alloys for Use in Metallic Magnetic Calorimeters - Data
<p>Data from simulations of the specific heat and magnetization of Ag:Er alloys. The parameter range we consider are temperatures between 1mK and 1K, external magnetic fields of up to 20mT, and erbium concentrations of up to 2000ppm.</p>
A Data Resource for Prediction of Thermodynamic Properties of Small Molecules
<p>We developed a database of 2869 experimental values of enthalpy of formation and 1403 values for entropy for substances composed of stable small molecules, derived from the literature. We developed a model for predicting enthalpy of formation and entropy from semiempirical quantum mechanical calculations of energy and atom counts, and applied the model to a comprehensive database of 16,417 small molecules. The database of small-molecule thermodynamic properties will be useful for predicting the outcome of any process that might involve the generation or destruction of volatile products, such as atmospheric chemistry, volcanism, or waste pyrolysis. Additionally, the collected experimental thermodynamic values will be of value to others developing models to predict enthalpy and entropy.</p>
Thermophysical properties of hydrogen mixtures relevant for the development of the hydrogen economy: Review of available experimental data and thermodynamic models
<p>File: 1-s2.0-S096014812201271X-mmc1.docx</p> <p>This file (DOCX) contains additional figures associated with the hydrogen-containing systems.</p> <p>File: 1-s2.0-S096014812201271X-mmc2.xlsx</p> <p>This file (XLSX) contains tables with the coordinates of the VLE associated with the hydrogen-containing systems.</p> <p>File: 1-s2.0-S096014812201271X-mmc3.xlsx</p> <p>This file (XLSX) contains tables with the density data associated with the hydrogen-containing systems.</p> <p>File: 1-s2.0-S096014812201271X-mmc4.xlsx</p> <p>This file (XLSX) contains tables with the calorific data associated with the hydrogen-containing systems.</p> <p> </p> <p>File: 2022_Renewable Energy_Manuscript_repository.docx</p> <p>This is an author-created, un-copyedited version of an article accepted for publication in Renewable Energy (2022, 198, 1398-1429). The editor of the Journal is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The definitive publisher-authenticated, Open-Access version is available online at: https://doi.org/10.1016/j.renene.2022.08.096</p>
Supplementary data for the manuscript "Thermodynamic properties of isoprene and monoterpene derived organosulfates estimated with COSMOtherm"
<p>.cosmo and .energy files of various isoprene and monoterpene derived organosulfates and methyl bisulfate (neutral and deprotonated), IEPOX (neutral) and hydrated sodium (cation).</p>
Modeling the thermodynamic properties of saturated lactones in non-ideal mixtures with the SAFT-γ Mie approach. JCED 2023
<p>All computational data in the publication.</p>
Effect of substitution of Al2O3 and B2O3 for SiO2 on the structural and thermodynamic properties of cover glass for liquid crystal display
By the substitution of Al2O3 and B2O3 for SiO2 of the glass network former, the structural and thermodynamic properties of aluminosilicate glass were investigated. Judged by Raman spectra, the bridging vibration Si-Ob increased with the Al2O3/SiO2 substitute. And the total non-bridging vibration Si-Onb decreased, indicating the enhancement of the structure compactness. While for B2O3/SiO2 substitute, the vibration at around 1010cm-1 and the bridging vibration Si-Ob in Q4 unit both decreased and the structure got loosened. Based on the study of the structure of glass, the thermodynamic properties such as viscosity, coefficient of the linear thermal expansion, high-temperature resistance, strain point, annealing point and softening point, as well as density and elastic modulus were investigated. With the enhancement of thermodynamic properties requirements, the difficulty in industrialized manufacturing was increased. In this paper, glass composition of sample 4 was suitable for floating process production.
Electrochemical and thermodynamic properties of 1-phenyl-3-(phenylamino)propan -1-one with Na2WO4 on N80 Steel
<p>The corrosion inhibition effect and adsorption behavior of 1-phenyl-3-(phenylamino)propan-1-one(PPAPO) on N80 steel in hydrochloric solution have been investigated by Fourier transform infrared (FTIR), electrochemical method and scanning electron microscopy (SEM). The corrosion inhibition mechanism of PPAPO with Na<sub>2</sub>WO<sub>4</sub> was interpreted from the point of view of the thermodynamic. The results indicated that PPAPO with Na<sub>2</sub>WO<sub>4</sub> acted as a mixed type inhibitor. The inhibition film formed on N80 steel surface can increase the charge transfer resistance and prevent the occurrence of corrosion reaction, thereby reducing the corrosion rate of metal surface. The inhibition efficiency was up to 99.65%; and the inhibitor PPAPO with Na<sub>2</sub>WO<sub>4</sub> showed good synergistic effect on N80 corrosion behavior in HCl solution. The adsorption behavior of inhibitors on N80 steel surface was in accordance with the Langmuir adsorption model, and mainly belonged to chemisorption. The adsorption process of PPAPO on N80 surface was spontaneous and irreversible endothermic reaction.</p>
Computing solubility and thermodynamic properties of H2O2 in water
<p>The input files used for GROMACS and BRICK software in this work has been uploaded. The dataset contains .itp files for the H2O2 forcefields used and the .mdp file used for a NPT run on aqueous H2O2 solution. GROMACS was used to determine the densities, viscosities and diffusion coefficients of H2O2 in water. Also, BRICK input files (forcefield.in, settings.in, topology.in, H2O2, water, restart.in and weightfunction.in) has been uploaded. BRICK was used to calculate the solubility (Henry coefficient) of H2O2 in water. </p>
Dataset for Co-substituted BiFeO3: thermodynamic, electronic and ferroelectric properties from first principles
<p>Data files related to the publication<em><strong> Co-substituted BiFeO<sub>3</sub>: thermodynamic, electronic and ferroelectric properties from first principles</strong></em>. The paper is yet to be submitted. The dataset includes, (i) VASP input/output files for electronic structure and polarization calculations and (ii) GULP files for the thermodynamic study. </p>
Data for "Thermodynamic stability and vibrational properties of multi-alkali antimonides"
<p>Input and output files of the calculations presented in the publication <em>"Thermodynamic stability and vibrational properties of multi-alkali antimonides</em>".</p> <p>All the DFT-relaxation and supercell calculations necessary to obtain the phonon properties are included. For Cs3Sb, K3Sb, and Na3Sb, additional calculations for each exchange-correlation functional are provided.</p>
Supporting data for "Fundamental Investigations on the Ionic Transport and Thermodynamic Properties of Non-aqueous Potassium-Ion Electrolytes"
<p>This is the dataset of the electrochemical, densitometry and XPS data for our publication "Fundamental Investigations on the Ionic Transport and Thermodynamic Properties of Non-aqueous Potassium-Ion Electrolytes". This archive contains the raw data and python scripts used in the analysis and modelling for the presentation of the results in this manuscript.</p> <p>Abstract of manuscript:</p> <p>Non-aqueous potassium-ion batteries (KIBs) represent a promising complementary technology to lithium-ion batteries due to the availability and low cost of potassium. Moreover, the lower charge density of K<sup>+</sup> compared to Li<sup>+</sup> favour the ion-transport properties in the liquid electrolyte solutions, thus, making KIBs potentially capable of improved rate capability and low-temperature performance. However, a comprehensive study of the ionic transport and thermodynamic properties of non-aqueous K-ion electrolyte solutions is not available. Here we report the full characterisation of the ionic transport and thermodynamic properties of a model non-aqueous K-ion electrolyte solution system comprising potassium bis(fluorosulfonyl)imide (KFSI) salt and 1,2-dimethoxyethane (DME) solvent and compare it with its Li-ion equivalent (i.e., LiFSI:DME), over the concentration range 0.25–2 molal. Using tailored K metal electrodes, we demonstrate that KFSI:DME electrolyte solutions show higher salt diffusion coefficients and cation transference numbers than LiFSI:DME solutions. Finally, via Doyle-Fuller-Newman (DFN) simulations, we investigate the K-ion and Li-ion storage properties for K||graphite and Li||graphite cells.</p>
Data points for "Modelling the thermodynamic properties of the mixture of water and polyethylene glycol (PEG) with the SAFT-γ Mie group-contribution approach
<p>A variety of thermodynamic calculations (LLE, enthalpy of mixing, etc.) performed with the SAFT-γ Mie equation of state on polyethylene glycol (PEG) + water mixtures. Please refer to the original article (published in Fluid Phase Equilibria) for the bibliography and more details.</p>
Electrochemical and thermodynamic properties of 1-phenyl-3-(phenylamino)propan -1-one with Na2WO4 on N80 Steel
Open the record for dataset details and reuse information.
Effect of substitution of Al2O3 and B2O3 for SiO2 on the structural and thermodynamic properties of cover glass for liquid crystal display
Open the record for dataset details and reuse information.
Description of the thermodynamic properties and fluid-phase behaviour of aqueous solutions of linear, branched, and cyclic amines. AIChE J 2021
<p>All computational data for figures presented in the publication. </p>
Accurate Predictions of Volatile Plutonium Thermodynamic Properties: Dataset
<p>This dataset collects the input and output of the calculations discussed in the paper titled "Accurate Predictions of Volatile Plutonium Thermodynamic Properties", by Sophie Kervazo, Florent Réal, François Virot, André Severo Pereira Gomes and Valérie Vallet.</p> <p>The results for each atom/molecule are collected in a zip file with the following directory tree:</p> <ol> <li>geom-freq-b3lyp: inputs/outputs for B3LYP Gaussian optimization and frequency calculations (both harmonic and anharmonic)</li> <li>SO-CASPT2 <ul> <li>VTZP: inputs/outputs for VTZP SO-CASPT2 calculations</li> <li>VQZP: inputs/outputs for VQZP SO-CASPT2 calculations</li> </ul> </li> <li>2dcm <ul> <li>inp: input files for 2dcm-CCSD and 2dcm-EOM-EE and 2dcm-EOM-IP calculations</li> <li>out: output files for 2dcm-CCSD and 2dcm-EOM-EE and 2dcm-EOM-IP calculations</li> <li>xyz: XYZ geometry files</li> </ul> </li> </ol>
Modeling the thermodynamic properties of cyclic alcohols with the SAFT-gamma Mie approach: application to cyclohexanol and menthol systems. Mol.Phys. 2024
<p>Calculated data and supporting information associated with Bernet et al. publication in Mol. Phys. 2024; Thomas Bernet, Shubhani Paliwal, Ahmed Alyazidi, Riccardo Standish, Andrew J. Haslam, Claire S. Adjiman, George Jackson, and Amparo Galindo</p> <p> </p>
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