posted on 2022-01-26, 09:48authored byMatthew Lasich
Cement production is a carbon intensive industry and is responsible for large
quantities of greenhouse gases released into the atmosphere. Due to the significant embedded
carbon costs of cement, it might be promising to investigate waste cement for alternative uses so as
to maximize utility of this material. Recent computational work on the sorption of natural gas
constitutions in cement hydrate suggested that it might be worthwhile examining its usefulness in
separating mixtures of C2 hydrocarbons. In light of this and the ongoing challenges of separating
ethene and ethyne in industry, this study employed a multiscale approach to assess the feasibility
of pressure swing adsorption to separate mixtures of ethene + ethyne. By combining stochastic atomistic simulations with macroscale
batch equilibrium modeling, ethene recovery, product gas composition, and the separation power were computed over a range of
temperatures (from 273 to 323 K), pressures (100 to 2000 kPa), and adsorbent masses (10 to 40 g per mole of feed gas). The results
of this study include a look at the intermolecular interactions in the system and their relationship to the adsorption behavior as
described by well-known adsorption isotherm models. This can help point the way to selecting materials that are promising for gas
separations.