Adsorption and transport of C1 to C4 alkanes in hierarchical porous materials by molecular simulations
Abstract
We employ grand canonical Monte Carlo and molecular dynamics simulations and systematically study adsorption and transport of short alkanes in hierarchical porous solids with micro (~1 nm) and mesoporosities (>2 nm).... [ view full abstract ]
We employ grand canonical Monte Carlo and molecular dynamics simulations and systematically study adsorption and transport of short alkanes in hierarchical porous solids with micro (~1 nm) and mesoporosities (>2 nm). Hierarchical porous materials combine (i) a large surface area of active sites for a desired application in the microporosity scale and (ii) a high permeability and access to the active sites, arising from the less restricted transport in the mesoporous scale. The hierarchical porous solids are modelled as microporous Na+ exchanged alumino-silicate zeolites ZSM-5/35 (Si/Al=35) in which mesopores are carved out. Adsorbents are represented by Vujic- Lyubartsev’s force field [1] while adsorbates are described by TraPPE force field [2]. Performance of the molecular model is assessed by reproducing our experimental adsorption isotherms of methane and ethane on microporous ZSM-5/35. We compare adsorption isotherms, self-diffusion and transport-diffusion coefficients of C1 to C4 alkanes in the hierarchical porous solids with those in microporous ZSM-5/35 and discuss the exact roles played by each porosity scale on the adsorption and transport behavior in hierarchical porous materials.
- B. Vujic and A. P. Lyubartsev, Modelling Simul. Mater. Sci. Eng. 24, 045002, 2016.
- M. G. Martin and J. I. Siepmann, J. Phys. Chem. B 102, 2569, 1999.
Authors
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Eliska Rezlerova
(Laboratory of Chemistry and Physics of Aerosols, Institute of Chemical Process Fundamentals of the CAS, v. v. i., Prague; Department of Physics, Faculty of Science, J. E. Purkinje University, Ústí n. Lab.)
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Jiří Čejka
(Department of Synthesis and Catalysis, J. Heyrovský Institute of Physical Chemistry of the CAS, v. v. i., Prague)
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Martin Lisal
(Laboratory of Chemistry and Physics of Aerosols, Institute of Chemical Process Fundamentals of the CAS, v. v. i., Prague; Department of Physics, Faculty of Science, J. E. Purkinje University, Ústí n. Lab.)
Topic Area
Interfacial and confined phenomena
Session
P1 » Poster Session I & Evening Reception (18:30 - Tuesday, 5th September, John McIntyre Conference Centre )
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