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9,211 to 9,220 of 9,331 Results
md_pore.mdp
Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'
Unknown - 2.5 KB - MD5: 1f1b5bb5845f933c634681351f979436
Simulation parameter file of the production step of the pore system in .mdp format.
md_pore_red.itp
Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'
application/vnd.shana.informed.formtemplate - 18.4 KB - MD5: da1751799d6991600daf12c96fdcc251
Reduced charge parameter file for the Ru-catalyst in the pore simulation in .itp format.
md_pore.top
Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'
Unknown - 801 B - MD5: 23bc0b63281ff16e1dde48ee2e2a2c06
Main topology file of the pore system in .top format.
md_pore.xtc
Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'
Unknown - 248.1 MB - MD5: 48f60ad8025d907edaae10e9103f4ac6
Compressed trajectory file of the pore system in .xtc format.
tf.itp
Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'
application/vnd.shana.informed.formtemplate - 1.4 KB - MD5: f5c407b3e632e7e36230d80e366e8a30
Topology file of an Otf molecule in .itp format.
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'
Mar 29, 2021
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
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 sli...
fig11_DFT_methane_butane_y08_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: 70f69251fd196da1322f597859d77ed0
fig11_DFT_methane_butane_y08_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: 7c3a9bf25678b602084c39d6c9262f5f
fig11_TMMC_methane_butane_y08.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: 80b8884fb907bbf7bec18bb9fd9cdd0f
fig2_DFT_arg_290K_cylR20_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 - 125.5 KB - MD5: e34550ce8502ce76f4b5b510384e4ec2
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