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' (doi:10.18419/darus-1643)

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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'

doi:10.18419/darus-1643

DaRUS

2021-03-29

1

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

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'

doi:10.18419/darus-1643

Sauer, Elmar (Universität Stuttgart)

Gross, Joachim (Universität Stuttgart)

327154368 - SFB 1313

358283783 - SFB 1333

DaRUS

Gross, Joachim

Keßler, Christopher

2021-03-07

https://doi.org/10.18419/darus-1643

Physics, Adsorption, Classical DFT, Classical Density Functional Theory, Monte Carlo

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.

Results obtained from Density Functional Theory and Transition Matrix Monte Carlo Simulations

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

10.1021/acs.langmuir.9b02378

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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