Research output per year
Research output per year
Description
This repository contains all input files necessary to run GCMC simulations of adsorption isotherms in MOFs with different framework point charges. These input files are for use with the latest version of the MuSiC code (http://zeolites.cqe.northwestern.edu/Music/).
The simulations correspond to the linked paper (Sladekova et al, 2020). Input files are organised first by MOF framework, then by adsorbate gas (CO2 or water) and finally by framework point charge set. The nomenclature of the latter follows the corresponding tables in the paper. There is also a folder containing all the mol files for the frameworks, with each point charge set.
An additional dataset including atom and molecule files associated with this publication is also available. See link below under "Datasets".
The simulations correspond to the linked paper (Sladekova et al, 2020). Input files are organised first by MOF framework, then by adsorbate gas (CO2 or water) and finally by framework point charge set. The nomenclature of the latter follows the corresponding tables in the paper. There is also a folder containing all the mol files for the frameworks, with each point charge set.
An additional dataset including atom and molecule files associated with this publication is also available. See link below under "Datasets".
| Date made available | 10 Dec 2019 |
|---|---|
| Publisher | University of Strathclyde |
| Date of data production | 2019 |
Research output
- 1 Article
-
The effect of atomic point charges on adsorption isotherms of CO2 and water in metal organic frameworks
Sladekova, K., Campbell, C., Grant, C., Fletcher, A. J., Gomes, J. R. B. & Jorge, M., 7 Dec 2019, (E-pub ahead of print) In: Adsorption. 23 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile43 Citations (Scopus)36 Downloads (Pure)
Projects
- 1 Finished
-
Doctoral Training Partnership (DTP 2016-2017 University of Strathclyde) | Sladekova, Kristina
Jorge, M. (Principal Investigator), Fletcher, A. (Co-investigator) & Sladekova, K. (Research Co-investigator)
EPSRC (Engineering and Physical Sciences Research Council)
1/02/17 → 10/10/22
Project: Research Studentship - Internally Allocated
Datasets
-
Additional Data for: "The Effect of Atomic Point Charges on Adsorption Isotherms of CO2 and Water in Metal Organic Frameworks"
Jorge, M. (Supervisor) & Sladekova, K. (Creator), University of Strathclyde, 6 Jan 2021
DOI: 10.15129/1ff38b00-b1ef-47a0-a354-82ee2167b772, http://zeolites.cqe.northwestern.edu/Music/
Dataset