(111b) Estimation of the Binary Interaction Parameters of the Anrtl Model Using Molecular Simulations
AIChE Spring Meeting and Global Congress on Process Safety
2022
2022 Spring Meeting and 18th Global Congress on Process Safety Proceedings
Computing and Systems Technology Division
Process Modeling and Simulation III
Tuesday, April 12, 2022 - 2:00pm to 2:30pm
Therefore, it is extremely important to develop a methodology to estimate such parameters that does not make use of experimental adsorption data. Such an approach has been developed for the estimation of binary interaction parameters of the NRTL model using molecular dynamics simulations2. In this study, we follow a similar approach to estimate the binary interaction parameters for a pair of adsorbate molecules in zeolites and MOFs using Monte Carlo and Molecular Dynamics Simulations. Following arguments like the ones used by Brandini and Prausnitz (1982)3 and Ravichandran et al. (2018)2, we have derived equations relating the binary interaction parameters to the molecular parameters of the adsorbate-adsorbent interactions in the first coordination shell of each distinct adsorption site. The binary interaction parameters computed from molecular simulations gave an accurate prediction of the binary adsorption equilibria for the systems that were studied.
References:
- Kaur, Harnoor, Hla Tun, Michael Sees, and Chau-Chyun Chen. "Local composition activity coefficient model for mixed-gas adsorption equilibria." Adsorption 25, no. 5 (2019): 951-964.
- Ravichandran, Ashwin, Rajesh Khare, and ChauâChyun Chen. "Predicting NRTL binary interaction parameters from molecular simulations." AIChE Journal64, no. 7 (2018): 2758-2769.
- Brandani, V., and J. M. Prausnitz. "Two-fluid theory and thermodynamic properties of liquid mixtures: General theory." Proceedings of the National Academy of Sciences79, no. 14 (1982): 4506-4509.