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Part 1: Document Description
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Citation |
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Title: |
Supplementary material for 'Prediction of Adsorption Isotherms and Selectivities: Comparison between Classical Density Functional Theory Based on the Perturbed-Chain Statistical Associating Fluid Theory Equation of State and Ideal Adsorbed Solution Theory' |
Identification Number: |
doi:10.18419/darus-1643 |
Distributor: |
DaRUS |
Date of Distribution: |
2021-03-29 |
Version: |
1 |
Bibliographic Citation: |
Sauer, Elmar; Gross, Joachim, 2021, "Supplementary material for 'Prediction of Adsorption Isotherms and Selectivities: Comparison between Classical Density Functional Theory Based on the Perturbed-Chain Statistical Associating Fluid Theory Equation of State and Ideal Adsorbed Solution Theory'", https://doi.org/10.18419/darus-1643, DaRUS, V1 |
Citation |
|
Title: |
Supplementary material for 'Prediction of Adsorption Isotherms and Selectivities: Comparison between Classical Density Functional Theory Based on the Perturbed-Chain Statistical Associating Fluid Theory Equation of State and Ideal Adsorbed Solution Theory' |
Identification Number: |
doi:10.18419/darus-1643 |
Authoring Entity: |
Sauer, Elmar (Universität Stuttgart) |
Gross, Joachim (Universität Stuttgart) |
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Grant Number: |
327154368 - SFB 1313 |
Grant Number: |
358283783 - SFB 1333 |
Distributor: |
DaRUS |
Access Authority: |
Gross, Joachim |
Depositor: |
Keßler, Christopher |
Date of Deposit: |
2021-03-07 |
Holdings Information: |
https://doi.org/10.18419/darus-1643 |
Study Scope |
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Keywords: |
Physics, Adsorption, Classical DFT, Classical Density Functional Theory, Monte Carlo |
Abstract: |
This dataset contains simulation results in ASCII format accompanying the mentioned publication. The filename is structured in the following kind: Number of the figure in which the data is shown, method of simulation (TMMC Transition Matrix Monte Carlo, DFT Density Functional Theory), adsorbate(s), temperature, poregeometry (cylindrical pore or slitpore - the size of slitpores is given in the files). For DFT results files are distinguished by adsorption and desorption. |
Kind of Data: |
Results obtained from Density Functional Theory and Transition Matrix Monte Carlo Simulations |
Methodology and Processing |
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Sources Statement |
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Data Access |
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Other Study Description Materials |
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Related Publications |
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Citation |
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Title: |
Sauer, Elmar; Gross, Joachim (2019): Prediction of Adsorption Isotherms and Selectivities: Comparison between Classical Density Functional Theory Based on the Perturbed-Chain Statistical Associating Fluid Theory Equation of State and Ideal Adsorbed Solution Theory. In Langmuir |
Identification Number: |
10.1021/acs.langmuir.9b02378 |
Bibliographic Citation: |
Sauer, Elmar; Gross, Joachim (2019): Prediction of Adsorption Isotherms and Selectivities: Comparison between Classical Density Functional Theory Based on the Perturbed-Chain Statistical Associating Fluid Theory Equation of State and Ideal Adsorbed Solution Theory. In Langmuir |
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fig11_DFT_methane_butane_y08_adsorb.txt |
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fig11_DFT_methane_butane_y08_desorb.txt |
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fig11_TMMC_methane_butane_y08.txt |
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fig2_DFT_arg_290K_cylR20_adsorb.txt |
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fig2_DFT_arg_290K_cylR20_desorb.txt |
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fig2_DFT_arg_290K_slit_adsorb.txt |
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fig2_DFT_arg_290K_slit_desorb.txt |
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fig2_TMMC_arg_290K_cylR20.txt |
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fig2_TMMC_arg_290K_slit.txt |
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fig3_DFT_kry_290K_cylR20_adsorb.txt |
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fig3_DFT_kry_290K_slit_adsorb.txt |
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fig3_DFT_kry_290K_slit_desorb.txt |
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fig3_DFT_kry_290_cylR20_desorb.txt |
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fig3_TMMC_kry_290K_cylR20.txt |
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fig3_TMMC_kry_290K_slit.txt |
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fig4_DFT_arg_kry_290K_cylR20_adsorb.txt |
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fig4_DFT_arg_kry_290K_cylR20_desorb.txt |
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fig4_DFT_arg_kry_290K_slit_adsorb.txt |
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fig4_DFT_arg_kry_290K_slit_desorb.txt |
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fig4_TMMC_arg_kry_290K_cylR20.txt |
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fig4_TMMC_arg_kry_290K_slit.txt |
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fig8_DFT_butane_344K_adsorb.txt |
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fig8_DFT_butane_344K_desorb.txt |
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fig8_DFT_methane_344K_adsorb.txt |
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fig8_DFT_methane_344K_desorb.txt |
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fig8_TMMC_butane_344K.txt |
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fig8_TMMC_methane_344K.txt |
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fig9_DFT_methane_butane_y04_adsorb.txt |
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fig9_DFT_methane_butane_y04_desorb.txt |
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fig9_TMMC_methane_butane_y04.txt |
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