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9,241 to 9,250 of 9,331 Results
fig8_DFT_methane_344K_desorb.txt
Mar 29, 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'
Plain Text - 125.5 KB - MD5: e3a304e5a0f80e621fcdb5d5288a45e1
fig8_TMMC_butane_344K.txt
Mar 29, 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'
Plain Text - 75.6 KB - MD5: 754f5f5aa3add9bba51013efe13d0261
fig8_TMMC_methane_344K.txt
Mar 29, 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'
Plain Text - 75.6 KB - MD5: 7a65b4e3765b47efa78ad8a52624b6ae
fig9_DFT_methane_butane_y04_adsorb.txt
Mar 29, 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'
Plain Text - 158.8 KB - MD5: 4dab5478b823dd0291bf78909a8afb87
fig9_DFT_methane_butane_y04_desorb.txt
Mar 29, 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'
Plain Text - 158.8 KB - MD5: ee42c2c12f5f16a9b0c6beee98a2ec5c
fig9_TMMC_methane_butane_y04.txt
Mar 29, 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'
Plain Text - 31.6 KB - MD5: 907f3589c97118a357f246ec36987b25
Supplementary material for 'PoreMS: A software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions'
Supplementary material for 'PoreMS: A software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions'
Feb 10, 2021 - Molecular Simulation
Kraus, Hamzeh, 2021, "Supplementary material for 'PoreMS: A software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions'", https://doi.org/10.18419/DARUS-1170, DaRUS, V1
This dataset contains Jupiter Notebooks and the necessary structure files needed for generating the pore systems discussed in the related publication. Additionally, high-resolution figures discussed in the paper are added.
c18.gro
Feb 10, 2021 - Supplementary material for 'PoreMS: A software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions'
Unknown - 1.1 KB - MD5: b00f8e6a7ca08d1a7bb878e7638ef2e9
C18 chain structure in gro format placed on the RPLC mesopore model.
catabm.gro
Feb 10, 2021 - Supplementary material for 'PoreMS: A software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions'
Unknown - 3.4 KB - MD5: 57041007e0631df1bfa5f4935a999f4f
Ruthenium catalyst structure in gro format placed on the catalytic mesopore model.
cata.ipynb
Feb 10, 2021 - Supplementary material for 'PoreMS: A software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions'
Jupyter Notebook - 21.5 KB - MD5: ec45e060abb9eb3b078f12c7480b6230
Jupyter Notebook for generating a cylindrical catalytic mesopore model.
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