Ab initio simulation of isotherms for the adsorption of binary mixtures in metal-organic frameworks

A Grand Canonical Monte Carlo simulation method will be implemented for a lattice of gas adsorption sites in microporous media. The method will be used for the ab initio prediction of adsorption isotherms of (binary) gas mixtures in metal-organic frameworks with regard to the storage of energy carrying molecules (CH4) and the separation of CO2 from gas mixtures (CH4/CO2 and H2O/CO2). The method relies on quantum chemical calculations with chemical accuracy of adsorption energies for individual sites and of interaction energies between molecules at different sites.

Principal Investigators
Sauer, Joachim Prof. Dr. rer. nat. Dr. h.c. (Details) (Theoretical Chemistry / Quantum Chemistry)

Duration of Project
Start date: 11/2013
End date: 10/2015

G. Piccini, M. Alessio, J. Sauer, Y. Zhi, Y. Liu, R. Kolvenbach, A. Jentys, J. A. Lercher, Accurate Adsorption Thermodynamics of Small Alkanes in Zeolites. Ab initio Theory and Experiment for H- Chabazite, J. Phys. Chem. C 119 (2015) 6128-6137.

A. Kundu, G. Piccini, K. Sillar, J. Sauer Ab initio Prediction of Adsorption Isotherms for Small Molecules in Metal-Organic Frameworks, J. Am. Chem. Soc. 138 (2016) 14047-14056.

Last updated on 2020-03-12 at 12:22