Institute of Thermodynamics and Thermal Process Engineering

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1 to 10 of 1,002 Results

vtk.py Aug 3, 2022 - Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state' Python Source Code - 9.7 KB - MD5: 909e09dcb3b0c71f7dd3e4fc757ee7b4
void_surface.tab Apr 26, 2022 - Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study' Tabular Data - 2.7 KB - 7 Variables, 33 Observations - UNF:6:sAtsmOFkS+ewE4V0FDJydw== Results simulation
video_6nm.mp4 Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' MPEG-4 Video - 800.1 MB - MD5: 73b1f70e11a7caa8a7fd0e9181901018 Visualization 6nm pore of a 1mus long simulation - 1s in the video corresponds to 12 ns simulation time.
video_5nm.mp4 Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' MPEG-4 Video - 709.5 MB - MD5: 0fea36145183f5ec0cb3197d5ad065af Visualization 5nm pore of a 1mus long simulation - 1s in the video corresponds to 12 ns simulation time.
video_2.5nm_2cat.mp4 Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' MPEG-4 Video - 453.3 MB - MD5: a488685862b05d0b60cfff96c4fdc8fc Visualization 2.5nm pore with 2 catalyst molecules of an 850ns long simulation - 1s in the video corresponds to 12 ns simulation time.
video_2.5nm_1cat.mp4 Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' MPEG-4 Video - 338.4 MB - MD5: 685ebfbf0ac702a2a5ee38c5cc03b3da Visualization 2.5nm pore with 1 catalyst molecule of an 850ns long simulation - 1s in the video corresponds to 12 ns simulation time.
Untitled-checkpoint.ipynb Jul 12, 2021 - Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations' Jupyter Notebook - 72 B - MD5: 4b785bfb892d21e3b0bab30eb3adc8c1
units.py Aug 3, 2022 - Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state' Python Source Code - 687 B - MD5: 98837400540ab217f9adea9802d3d29f
UmbrellaSampling.tar.gz Nov 25, 2021 - Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B' Gzip Archive - 3.4 MB - MD5: c700659d5c6c890fdac4b1d9dff636ce Contains simulation data (in-/output, scripts) from Umbrella Sampling
trofy_350_11_1mus_7.5ns-p-s.mp4 Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' MPEG-4 Video - 1.0 GB - MD5: 604a66237b46765bbbd1a8e73d4714ec MD Simulation trajectory of 1 mus simulated at 350 K of a Pore with 11 beta-CD molecules attached to the surface using the Trofymchuk linker with 30 benzene molecules in water. Hereby one video second corresponds to 7.5 ns.

vtk.py

Aug 3, 2022 - Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state'

Python Source Code - 9.7 KB -

void_surface.tab

Apr 26, 2022 - Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study'

Tabular Data - 2.7 KB - 7 Variables, 33 Observations -

Results simulation

video_6nm.mp4

Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes'

MPEG-4 Video - 800.1 MB -

Visualization 6nm pore of a 1mus long simulation - 1s in the video corresponds to 12 ns simulation time.

video_5nm.mp4

Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes'

MPEG-4 Video - 709.5 MB -

Visualization 5nm pore of a 1mus long simulation - 1s in the video corresponds to 12 ns simulation time.

video_2.5nm_2cat.mp4

Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes'

MPEG-4 Video - 453.3 MB -

Visualization 2.5nm pore with 2 catalyst molecules of an 850ns long simulation - 1s in the video corresponds to 12 ns simulation time.

video_2.5nm_1cat.mp4

Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes'

MPEG-4 Video - 338.4 MB -

Visualization 2.5nm pore with 1 catalyst molecule of an 850ns long simulation - 1s in the video corresponds to 12 ns simulation time.

Untitled-checkpoint.ipynb

Jul 12, 2021 - Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations'

Jupyter Notebook - 72 B -

units.py

Aug 3, 2022 - Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state'

Python Source Code - 687 B -

UmbrellaSampling.tar.gz

Nov 25, 2021 - Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'

Gzip Archive - 3.4 MB -

Contains simulation data (in-/output, scripts) from Umbrella Sampling

trofy_350_11_1mus_7.5ns-p-s.mp4

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

MPEG-4 Video - 1.0 GB -

MD Simulation trajectory of 1 mus simulated at 350 K of a Pore with 11 beta-CD molecules attached to the surface using the Trofymchuk linker with 30 benzene molecules in water. Hereby one video second corresponds to 7.5 ns.

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