SFB 1313 is an interdisciplinary Collaborative Research Centre of the University of Stuttgart, consisting of four major project areas (A-D), divided in 17 individual research projects. It is funded by the German Research Foundation (DFG) and affiliated to the Cluster of Excellence "Data-integrated Simulation Science (SimTech)".

Interfaces have a great impact on multi-field processes (flow, transport and deformation) in porous-media systems. SFB 1313 aims to research these interfaces and to gain a fundamental understanding how they affect multi-field processes. An important step is therefore to quantify how the dynamics of fluid-fluid and fluid-solid interfaces in porous-media systems are affected by pore geometry, heterogeneity and fractures. Furthermore, developing experimental knowledge as well as mathematical and computational models will support SFB 1313‘s research.

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Gromacs simulation file for the nvt simulation step
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Solvation free energies from PC-SAFT DFT, the PC-SAFT equation of state and experimental data from the MNSOL database.
Comma Separated Values - 2.2 KB - MD5: 1ae25d97e35c3b1c6e672e05cb89a80b
Solvation free energies from PC-SAFT DFT, the PC-SAFT equation of state and experimental data from the MNSOL database.
ZIP Archive - 32.3 MB - MD5: 06c3299d0e207f5ef0b31b0033473af8
Primary (molecular simulation data: trajectories, topologies, simulation parameters) for the calculation of solvation free energies.
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PC-SAFT parameters for calculating solvation free energies,
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Information on how to use the data.
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Jupyter notebook for recreating all figures of the publication.
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Required python packages.
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Gromacs simulation file for the generation step
Comma Separated Values - 3.6 KB - MD5: 46529fc17420327c1afc228f3814bbd3
Solvation free energies from PC-SAFT DFT, the PC-SAFT equation of state and experimental data from the MNSOL database.
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