Abstract
Molecular simulations have been employed to explore at the microscopic scale the adsorption of CO in zeolites (MFI, CHA and DDR). On the basis of classical force fields, grand canonical Monte Carlo simulations are performed to predict the adsorption properties (isotherms) of these types of zeolites up to high pressure. Subsequent careful analysis yields details the microscopic mechanism in play, along the whole adsorption process, together with a considering of the arrangements of CO in MFI at high pressure. This work also summarizes an approach which uses single component diffusion data in prediction of multicomponent diffusion.
Highlights
Synthetic gas, or syngas, is used for the production of fuel such as methanol and dimethyl ether (Gadek et al 2013; Azizi et al 2014)
In some zeolite structures, such as MFI, straight channels are connected via zig-zag channels, forming a network where different adsorption locations can be distinguished between those that lie within the channel interior, and ones at the intersections joining the straight and zig-zag channels
On the basis of classical force fields, Grand Canonical Monte Carlo simulations were performed for these types of zeolites up to high pressure to predict the adsorption properties and parameters for Langmuir–Freundlich, dual-side Langmuir–Freundlich and Toth isotherms were estimated
Summary
Syngas, is used for the production of fuel such as methanol and dimethyl ether (Gadek et al 2013; Azizi et al 2014). Syngas can be made from various raw materials (Richardson et al 2015) such as, for example, black liquor. Black liquor is a by-product of wood-pulp production that contains the process chemicals and biomass in the form of wood residues. Methanol is generated from carbon monoxide, carbon dioxide, and hydrogen contained in syngas using a catalyst based on oxides of copper and zinc (Marschner and Moeller 1983). Syngas contains other components, including various by-products, in addition to these three gases. To prevent deactivation of the sensitive catalyst, the process gas must be purified before entering
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