Institute of Thermodynamics and Thermal Process Engineering

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1 to 10 of 994 Results

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.
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.
1-butanol.top Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 9.1 KB - MD5: cc98395393960b384e3b32d3d4469dc5 Topology file of a 1-butanol molecule in .top format.
1-propanol.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 605 B - MD5: 2efbf3f74fb753c88848b26f90039c28 Cartesian coordinates of a single 1-propanol molecule in .gro format.

ethanediol.zip

May 23, 2024 - Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols

ZIP Archive - 72.1 MB -

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 -

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 -

Transport properties for Ethanediol

butanediol.json

May 23, 2024 - Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols

JSON - 32.0 KB -

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 -

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 -

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 -

VLE results for propanediol from the post-processing of the MC simulation.

1-butanol.gro

Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models'

Unknown - 740 B -

Cartesian coordinates of a single 1-butanol molecule in .gro format.

1-butanol.top

Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models'

Unknown - 9.1 KB -

Topology file of a 1-butanol molecule in .top format.

1-propanol.gro

Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models'

Unknown - 605 B -

Cartesian coordinates of a single 1-propanol molecule in .gro format.

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