Open Source · NIST AI
TMMC: Reference Adsorption Isotherms for N2/CO2 Mixtures in Metal-organic Frameworks
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Transition-Matrix Monte Carlo (TMMC) simulations of binary mixtures of N 2 and CO2 [1-10] were performed at T = 300 K and 350 K in the ZIF-8 metal-organic framework (MOF).
Key facts
- Transition-Matrix Monte Carlo (TMMC) simulations of binary mixtures of N 2 and CO2 [1-10] were performed at T = 300 K and 350 K in the ZIF-8 metal-organic framework (MOF)
- Simulations were performed using the open-source FEASST Monte Carlo engine [11], using version 0.21.1 or 0.24.1
- The pressure for a particular chemical potential pair was determined from TMMC simulations of the bulk N 2 /CO 2 fluid at the same cutoff
- Low density windows used a conventional set of moves (i.e
Summary
Simulations used different combinations of Monte Carlo moves depending on the number of particles, as described below. Simulations were performed using the open-source FEASST Monte Carlo engine , using version 0.21.1 or 0.24.1. The adsorbent MOF was reconstructed from publicly-available crystal structures and replicated to ensure that the simulation cell was at least twice the cutoff radius in all dimensions. The MOF structure and forcefield are provided in FEASST particle files in the data repository associated with this page (see "Data Availability" below). The result of each simulation is the PNPD and average potential energy (for each N state).