Gas Exclusion Zones in Type II Porous Liquids

The input and output files related to the calculations and simulations carried out for the work entitled "Gas Exclusion Zones in Type II Porous Liquids" are loaded in this repository. DFT-inputs-opt-geometries: Input files for Gaussian calculations and optimazed geometries of the Noria-CO2 complexes evaluated by DFT. Unbias-DMs: Input (.mdp, .itp and .top file) and output (.gro and .edr) files of the free molecular dynamics. Umbrella-files: mdp files for equilibration and production and initial configurations employed for each window.

Publication Details

Journal
Zenodo (CERN European Organization for Nuclear Research)
Published
2024-12-27
DOI
https://doi.org/10.5281/zenodo.14560135
Primary Topic
Phase Equilibria and Thermodynamics
Type
article
Field-Weighted Citation Impact
0.00
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article

Gas Exclusion Zones in Type II Porous Liquids

Zenodo (CERN European Organization for Nuclear Research)
Phase Equilibria and Thermodynamics
article

Gas Exclusion Zones in Type II Porous Liquids

article en

Abstract

The input and output files related to the calculations and simulations carried out for the work entitled "Gas Exclusion Zones in Type II Porous Liquids" are loaded in this repository. DFT-inputs-opt-geometries: Input files for Gaussian calculations and optimazed geometries of the Noria-CO2 complexes evaluated by DFT. Unbias-DMs: Input (.mdp, .itp and .top file) and output (.gro and .edr) files of the free molecular dynamics. Umbrella-files: mdp files for equilibration and production and initial configurations employed for each window.

Zenodo (CERN European Organization for Nuclear Research)
Reduced inequalities
Openalex Percentile: Top 67%
Phase Equilibria and Thermodynamics
DOIOpen Access PDFOpenAlex
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Gas Exclusion Zones in Type II Porous Liquids · Zenodo (CERN European Organization for Nuclear Research) (2024) | TGRS Research Map | TGRS