Work

Gas Exclusion Zones in Type II Porous Liquids

Year: 2024

Type: article

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.

Source: Zenodo (CERN European Organization for Nuclear Research)

DOI: 10.5281/zenodo.14560135

Authors: Kelly, Cathal F., Rooney, Émer M. F., Fonrouge, Sergio, Borioni, José Luis, Del Pópolo, Mario G., James, Stuart

Language: English

Topic: Nanopore and Nanochannel Transport Studies

Subfield: Biomedical Engineering

Field: Engineering

Domain: Physical Sciences

Open Access status: green

OpenAlex ID: W6930637630

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