NIST · Open Source · NIST AI
IRMOF-8: Effect of Partial Charge Method on Adsorption Thermodynamics
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A sequence of computational methods were used to examine the affect of partial charge calculation method on simulated adsorption properties of IRMOF-8.
Key facts
- Figure 1: Adsorption Isotherms of Carbon Dioxide in IRMOF-8 at 303K, computed using GC-TMMC molecular simulations with the simulation parameters given above and the partial charge calculation scheme
- Figure 3: Isosteric Enthalpy of Adsorption of Carbon Dioxide adsorbed in IRMOF-8, computed from GC-TMMC molecular simulations using the method described by Siderius and Shen [14]
- The adsorption of CO 2 by IRMOF-8 was modeled via Monte Carlo molecular simulations, using an existing force field of CO 2, a generic force field for the interaction between the gas and IRMOF-8
- Lastly, Monte Carlo molecular simulations were performed to obtain the adsorption isotherms of CO 2 in IRMOF-8
Summary
The structure and electron density of IRMOF-8 were converged and computed, beginning with a sample IRMOF-8 structure , using the open-source Quantum ESPRESSO electronic structure calculator . Density function theory calculations were carried out using the pbe-mt_fhi pseudopotential, which is a non-relativistic norm-conserving pseudopotential created using the Martins-Troullier method and makes use of the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional. Gaussian Cube Data for Converged Electron Density Map (Download Link Coming Soon): irmof8.density.cube.gz. XYZ-formatted Structure and Charges (Download Links Coming Soon): irmof8.structure_charges.