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1 to 10 of 1,007 Results
Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols
May 23, 2024
Fleck, Maximilian; Darouich, Samir; Hansen, Niels; Gross, Joachim, 2024, "Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols", https://doi.org/10.18419/darus-3824, DaRUS, V1
Supplementary material is provided for the Transferable Anisotropic Mie Potential Force Field for Alkanediols, including files for rerunning TURBOMOLE DFT calculations for 1,2-ethanediol and 1,3-propanediol. The dataset includes input files and results for the OCCO and OCCC torsi...
ethanediol.zip
May 23, 2024 - Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols
ZIP Archive - 72.1 MB - MD5: f9f55e14df08153293cd822fc2cf1bdf
DFT results and inputs for OCCO scan.
propanediol.zip
May 23, 2024 - Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols
ZIP Archive - 48.8 MB - MD5: 0af7c10bf808689b75eaf7b699de7671
DFT results and inputs for OCCC scan.
simulation_results.xlsx
May 23, 2024 - Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols
MS Excel Spreadsheet - 9.8 KB - MD5: dcda244a6f352fecbf6fb93e965d5ad8
Transport properties for Ethanediol
butanediol.json
May 23, 2024 - Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols
JSON - 32.0 KB - MD5: 5a6c04db3334d9f6e1bceb098623f7ea
VLE results for butanediol from the post-processing of the MC simulation.
ethanediol.json
May 23, 2024 - Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols
JSON - 74.8 KB - MD5: 816b40353d869bb91d25d2c2a0f76006
VLE results for ethanediol from the post-processing of the MC simulation.
pentanediol.json
May 23, 2024 - Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols
JSON - 47.6 KB - MD5: f5c50b227c222ba11c208e15944716df
VLE results for pentanediol from the post-processing of the MC simulation.
propanediol.json
May 23, 2024 - Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols
JSON - 55.1 KB - MD5: c0a69574f2abbd26308171f72c231b95
VLE results for propanediol from the post-processing of the MC simulation.
Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models'
Sep 21, 2023 - Molecular Simulation
Kraus, Hamzeh; Högler, Marc; Hansen, Niels, 2023, "Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models'", https://doi.org/10.18419/darus-3067, DaRUS, V1
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter files are provided for bulk phase simulations as well as for pore simulations with 14 different compounds. The pore simulations are...
1-butanol.gro
Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models'
Unknown - 740 B - MD5: f96c5d4888d27a901d7a58b9175cabdc
Cartesian coordinates of a single 1-butanol molecule in .gro format.
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