Research · NIST AI
TMMC: Reference Adsorption Isotherms for N2/CO2 Mixtures in Metal-organic Frameworks
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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
Secure.gov websites use HTTPS A lock or https:// means you’ve safely connected to the.gov website. Transition-Matrix Monte Carlo (TMMC) simulations of binary mixtures of N 2 and CO2 were performed at T = 300 K and 350 K in the ZIF-8 metal-organic framework (MOF). 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.