Molecular Simulation

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171 to 180 of 587 Results

pore_ideal_water_diffusion_einstein.h5 Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Hierarchical Data Format - 25.0 KB - MD5: d03a6736052c200507ea652ada3ebc2c Radial diffusion profile of the center of mass of water within the pore determined using the Einstein method from a simulation of an ideal pore with pure water simulated at 295K in HDF5 format.
pore_ideal_water_diffusion_smoluchowski.h5 Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Hierarchical Data Format - 878.7 KB - MD5: 7719619dc2a4edcdbb1dd4ea3b9ff915 Diffusion profile of the center of mass of water along the simulation box determined using the Smoluchowski method from a simulation of an ideal pore with pure water simulated at 295K in HDF5 format.
pore_ideal_water.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 11.8 MB - MD5: d5227368a48a7ef0a6261a69e9f54d38 Cartesian coordinates of a simulation of an ideal pore with pure water simulated at 295K in .gro format.
pore_ideal_water.ndx Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 3.4 MB - MD5: 6b885125c625e7e2e8b925cc9b46fce7 Index file of a simulation of an ideal pore with pure water simulated at 295K in .ndx format.
pore_ideal_water.top Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 1.3 KB - MD5: 5296ba56397cc82241de7f737ed9be37 Main topology file of a simulation of an ideal pore with pure water simulated at 295K in .top format.
pore_ideal.yml Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' application/x-yaml - 353 B - MD5: ae6e1a750840350eaa74ff5cc17392d8 PoreMS pore system properties of the ideal pore in YAML format.
pore_min.mdp Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 962 B - MD5: d2ce4d9f9f12431f1edb44ff1935ab81 Simulation parameter file of the energy-minimization step of the pore simulation in .mdp format.
pore_nvt.mdp Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 1.7 KB - MD5: 592671a810e7ed5af17983d69bd90256 Simulation parameter file of the NVT equilibration step of the pore simulation in .mdp format.
pore_run.mdp Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 1.6 KB - MD5: 22967fab039982948685603476ad3b9a Simulation parameter file of the production step of the pore simulation in .mdp format.
pure_1-butanol_01k.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 1010.8 KB - MD5: 62f23d207770185dd8d3fd55e605f934 Cartesian coordinates of a simulation with 1000 1-butanol molecules simulated at 295K in .gro format.

pore_ideal_water_diffusion_einstein.h5

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

Hierarchical Data Format - 25.0 KB -

Radial diffusion profile of the center of mass of water within the pore determined using the Einstein method from a simulation of an ideal pore with pure water simulated at 295K in HDF5 format.

pore_ideal_water_diffusion_smoluchowski.h5

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

Hierarchical Data Format - 878.7 KB -

Diffusion profile of the center of mass of water along the simulation box determined using the Smoluchowski method from a simulation of an ideal pore with pure water simulated at 295K in HDF5 format.

pore_ideal_water.gro

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

Unknown - 11.8 MB -

Cartesian coordinates of a simulation of an ideal pore with pure water simulated at 295K in .gro format.

pore_ideal_water.ndx

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

Unknown - 3.4 MB -

Index file of a simulation of an ideal pore with pure water simulated at 295K in .ndx format.

pore_ideal_water.top

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

Unknown - 1.3 KB -

Main topology file of a simulation of an ideal pore with pure water simulated at 295K in .top format.

pore_ideal.yml

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

application/x-yaml - 353 B -

PoreMS pore system properties of the ideal pore in YAML format.

pore_min.mdp

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

Unknown - 962 B -

Simulation parameter file of the energy-minimization step of the pore simulation in .mdp format.

pore_nvt.mdp

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

Unknown - 1.7 KB -

Simulation parameter file of the NVT equilibration step of the pore simulation in .mdp format.

pore_run.mdp

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

Unknown - 1.6 KB -

Simulation parameter file of the production step of the pore simulation in .mdp format.

pure_1-butanol_01k.gro

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

Unknown - 1010.8 KB -

Cartesian coordinates of a simulation with 1000 1-butanol molecules simulated at 295K in .gro format.

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