PN 3

SimTech EXC 2075 Project Network 3 "Data-integrated model reduction for particles and continua"

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21 to 30 of 48 Results

Replication data of C6 group for: "Disentanglement of surface and confinement effects for diene metathesis in mesoporous confinement" Dec 22, 2023 - SFB 1333 C6 - Holm group, ICP Tischler, Ingo; Schlaich, Alexander; Holm, Christian, 2023, "Replication data of C6 group for: "Disentanglement of surface and confinement effects for diene metathesis in mesoporous confinement"", https://doi.org/10.18419/DARUS-3642, DaRUS, V1 The simulation scripts and the simulation data of the journal article mentioned under related publications from C6 group can be found here. The data is structured according to figures and schemes in the research article and contains the following data types: compressed (tar) text data files and python scripts. The structure within the tar file is a...
Softwarepackage CCMOR2 Dec 19, 2023 - Projects without PN Affiliation Rettberg, Johannes; Wittwar, Dominik; Herkert, Robin, 2023, "Softwarepackage CCMOR2", https://doi.org/10.18419/DARUS-3839, DaRUS, V1 The dataset entails the code of the CCMOR2 package developed in Matlab. This project aims to model and perform certified model order reduction on multi-physical systems. The systems are formulated in the port-Hamiltonian framework which incorporates useful system theoretic properties such as stability and passivity. The approach is subvided into th...
Data for: Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition Dec 14, 2023 - Materials Design Jung, Jong Hyun; Forslund, Axel; Srinivasan, Prashanth; Grabowski, Blazej, 2023, "Data for: Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition", https://doi.org/10.18419/DARUS-3582, DaRUS, V1, UNF:6:PcXLVWUQ0T4geRQy0F0sgg== [fileUNF] Data for the publication, Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition, Phys. Rev. B 108, 184107 (2023). This data set contains 1) - the training sets (VASP files), - the low moment-tensor-potentials (MTPs) and high-MTPs (for seperate hcp and bcc phases and combined...
Ion Flow Through Neural Ion Membrane: scripts and data Nov 20, 2023 - SPP2311: Ultrasound Neuromodulation Werneck, Linda; Yildiz, Erdost; Han, Mertcan; Keip, Marc-Andre; Sitti, Metin; Ortiz, Michael, 2023, "Ion Flow Through Neural Ion Membrane: scripts and data", https://doi.org/10.18419/DARUS-3575, DaRUS, V1 The scripts and data are related to the numerical implementation of a quantitative model for ion flow through neural ion channels and a validation of the underlying single ion channel flow model for gramicidin A channels. The model is based on the Poisson-Nernst-Planck (PNP) equations for ion transport and is described in the related publication in...
Replication Data for: Solvent Effects on Structure and Screening in Confined Electrolytes Oct 19, 2023 - SFB 1333 A3 - Schlaich group, ICP Yang, Jie; Kondrat, Svyatoslav; Lian, Cheng; Liu, Honglai; Schlaich, Alexander; Holm, Christian, 2023, "Replication Data for: Solvent Effects on Structure and Screening in Confined Electrolytes", https://doi.org/10.18419/DARUS-3743, DaRUS, V1, UNF:6:KtlgApor9/WXUtTKp63TBw== [fileUNF] This is the repository holding the data and python scripts we used for creating the corresponding figures in the publication. Tabular files include the ion and solvent (for solvent-explicit simulations) densiies for a hard-sphere primitive electrolyte model confined between two charged hard walls determined via classical density functional theory l...
PN3A-4(Universität Stuttgart) Oct 16, 2023 Materials 4.0
Replication Data for: A screening of results on the decay length in concentrated electrolytes Jul 19, 2023 - SFB 1333 A3 - Schlaich group, ICP Jäger, Henrik, 2023, "Replication Data for: A screening of results on the decay length in concentrated electrolytes", https://doi.org/10.18419/DARUS-3551, DaRUS, V1 This is the repository holding the inputs for atomistic Molecular Dynamics Simulations of nano-confined mica slabs as well as the outputs for cDFT calculations. Also, scripts for input generation and all analysis tools used are See the README file for more information.
Replication Data for: Strong impact of spin fluctuations on the antiphase boundaries of weak itinerant ferromagnetic Ni3Al Jun 30, 2023 - PN 3-10 Xu, Xiang; Zhang, Xi; Ruban, Andrei; Schmauder, Siegfried; Grabowski, Blazej, 2023, "Replication Data for: Strong impact of spin fluctuations on the antiphase boundaries of weak itinerant ferromagnetic Ni3Al", https://doi.org/10.18419/DARUS-3579, DaRUS, V1 Data for the publication " Strong impact of spin fluctuations on the antiphase boundaries of weak itinerant ferromagnetic Ni3Al", Acta Materialia, 255, doi: 10.1016/j.actamat.2023.118986. This data set contains the training sets (VASP files), the utilized moment-tensor-potentials (MTP) and the final thermodynamic database (properties) for the three...
Supplementary Material for 'Entropic barrier of water permeation through single-file channels' Jun 30, 2023 - PN 3-11 Wachlmayr, Johann; Fläschner, Gotthold; Pluhackova, Kristyna; Sandtner, Walter; Siligan, Christine; Horner, Andreas, 2023, "Supplementary Material for 'Entropic barrier of water permeation through single-file channels'", https://doi.org/10.18419/DARUS-3390, DaRUS, V1 Facilitated water permeation through narrow biological channels is fundamental for all forms of life. This process involves dehydration of bulk water entering the single-file region and hydrogen bond formation with channel lining amino acid residues. Despite its significance in health and disease as well as for biotechnological applications the ene...
PN 3-10(Universität Stuttgart) Jun 12, 2023 We aim to use first-principles calculations at finite temperatures in combination with machine learning (ML) techniques to derive an accurate picture of hydrogen embrittlement in Ni-based superalloys. The ML-based interatomic potential will allow for the determination of the temperature dependent antiphase boundary energy (APB energy) for γ' precip...

Replication data of C6 group for: "Disentanglement of surface and confinement effects for diene metathesis in mesoporous confinement"

Dec 22, 2023 - SFB 1333 C6 - Holm group, ICP

Tischler, Ingo; Schlaich, Alexander; Holm, Christian, 2023, "Replication data of C6 group for: "Disentanglement of surface and confinement effects for diene metathesis in mesoporous confinement"", https://doi.org/10.18419/DARUS-3642, DaRUS, V1

The simulation scripts and the simulation data of the journal article mentioned under related publications from C6 group can be found here. The data is structured according to figures and schemes in the research article and contains the following data types: compressed (tar) text data files and python scripts. The structure within the tar file is a...

Softwarepackage CCMOR2

Dec 19, 2023 - Projects without PN Affiliation

Rettberg, Johannes; Wittwar, Dominik; Herkert, Robin, 2023, "Softwarepackage CCMOR2", https://doi.org/10.18419/DARUS-3839, DaRUS, V1

The dataset entails the code of the CCMOR2 package developed in Matlab. This project aims to model and perform certified model order reduction on multi-physical systems. The systems are formulated in the port-Hamiltonian framework which incorporates useful system theoretic properties such as stability and passivity. The approach is subvided into th...

Data for: Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition

Dec 14, 2023 - Materials Design

Jung, Jong Hyun; Forslund, Axel; Srinivasan, Prashanth; Grabowski, Blazej, 2023, "Data for: Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition", https://doi.org/10.18419/DARUS-3582, DaRUS, V1, UNF:6:PcXLVWUQ0T4geRQy0F0sgg== [fileUNF]

Data for the publication, Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition, Phys. Rev. B 108, 184107 (2023). This data set contains 1) - the training sets (VASP files), - the low moment-tensor-potentials (MTPs) and high-MTPs (for seperate hcp and bcc phases and combined...

Ion Flow Through Neural Ion Membrane: scripts and data

Nov 20, 2023 - SPP2311: Ultrasound Neuromodulation

Werneck, Linda; Yildiz, Erdost; Han, Mertcan; Keip, Marc-Andre; Sitti, Metin; Ortiz, Michael, 2023, "Ion Flow Through Neural Ion Membrane: scripts and data", https://doi.org/10.18419/DARUS-3575, DaRUS, V1

The scripts and data are related to the numerical implementation of a quantitative model for ion flow through neural ion channels and a validation of the underlying single ion channel flow model for gramicidin A channels. The model is based on the Poisson-Nernst-Planck (PNP) equations for ion transport and is described in the related publication in...

Replication Data for: Solvent Effects on Structure and Screening in Confined Electrolytes

Oct 19, 2023 - SFB 1333 A3 - Schlaich group, ICP

Yang, Jie; Kondrat, Svyatoslav; Lian, Cheng; Liu, Honglai; Schlaich, Alexander; Holm, Christian, 2023, "Replication Data for: Solvent Effects on Structure and Screening in Confined Electrolytes", https://doi.org/10.18419/DARUS-3743, DaRUS, V1, UNF:6:KtlgApor9/WXUtTKp63TBw== [fileUNF]

This is the repository holding the data and python scripts we used for creating the corresponding figures in the publication. Tabular files include the ion and solvent (for solvent-explicit simulations) densiies for a hard-sphere primitive electrolyte model confined between two charged hard walls determined via classical density functional theory l...

PN3A-4(Universität Stuttgart)

Oct 16, 2023

Materials 4.0

Replication Data for: A screening of results on the decay length in concentrated electrolytes

Jul 19, 2023 - SFB 1333 A3 - Schlaich group, ICP

Jäger, Henrik, 2023, "Replication Data for: A screening of results on the decay length in concentrated electrolytes", https://doi.org/10.18419/DARUS-3551, DaRUS, V1

This is the repository holding the inputs for atomistic Molecular Dynamics Simulations of nano-confined mica slabs as well as the outputs for cDFT calculations. Also, scripts for input generation and all analysis tools used are See the README file for more information.

Replication Data for: Strong impact of spin fluctuations on the antiphase boundaries of weak itinerant ferromagnetic Ni3Al

Jun 30, 2023 - PN 3-10

Xu, Xiang; Zhang, Xi; Ruban, Andrei; Schmauder, Siegfried; Grabowski, Blazej, 2023, "Replication Data for: Strong impact of spin fluctuations on the antiphase boundaries of weak itinerant ferromagnetic Ni3Al", https://doi.org/10.18419/DARUS-3579, DaRUS, V1

Data for the publication " Strong impact of spin fluctuations on the antiphase boundaries of weak itinerant ferromagnetic Ni3Al", Acta Materialia, 255, doi: 10.1016/j.actamat.2023.118986. This data set contains the training sets (VASP files), the utilized moment-tensor-potentials (MTP) and the final thermodynamic database (properties) for the three...

Supplementary Material for 'Entropic barrier of water permeation through single-file channels'

Jun 30, 2023 - PN 3-11

Wachlmayr, Johann; Fläschner, Gotthold; Pluhackova, Kristyna; Sandtner, Walter; Siligan, Christine; Horner, Andreas, 2023, "Supplementary Material for 'Entropic barrier of water permeation through single-file channels'", https://doi.org/10.18419/DARUS-3390, DaRUS, V1

Facilitated water permeation through narrow biological channels is fundamental for all forms of life. This process involves dehydration of bulk water entering the single-file region and hydrogen bond formation with channel lining amino acid residues. Despite its significance in health and disease as well as for biotechnological applications the ene...

PN 3-10(Universität Stuttgart)

Jun 12, 2023

We aim to use first-principles calculations at finite temperatures in combination with machine learning (ML) techniques to derive an accurate picture of hydrogen embrittlement in Ni-based superalloys. The ML-based interatomic potential will allow for the determination of the temperature dependent antiphase boundary energy (APB energy) for γ' precip...

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