Sulfur dioxide, and carbon dioxide are considered gaseous pollutants necessitating their separation from process streams. For example, the removal of CO2 and SO2 from flue gases and the separation of CO2 from natural gases are key industrial processes. On the other hand, ammonia is a common chemical used extensively in a variety of industries, most notably the fertilizer industry. The Haber-Bosch process for NH3 synthesis is a highly energy-intensive process. Thus, alternative routes for the synthesis of ammonia are required. For all the chemical processes outlined here, research exploiting environmentally benign solvents is required. Ionic liquids, defined as non-aqueous electrolytes comprised entirely of ions, have emerged as potentially environmentally friendly solvents as novel gas separating agents. In this contribution, we investigate the solubility of the four gases in a two-component ionic liquid system using molecular simulations. The binary ionic liquid system is composed of the cation 1-n-butyl-3-methylimidazolium [C4mim]+ and the anions chloride (Cl-) and bis(trifluoromethanesulfonyl)imide [NTf2]-. The solubility of gases in terms of Henry’s constants is computing at various molar ratios of [Cl]-/[NTf2]-: 100/0, 75/25, 50/50, 25/75, and 0/100, enabling determination of the effects anion concentration has on the gas solubility. Furthermore, the temperature dependence of the solubility is investigated by calculating the Henry’s constants at 333 K, 353 K, and 373 K. We calculate the enthalpy of absorption and entropy of absorption for these gases and find that the highly soluble ammonia, sulfur dioxide, and carbon dioxide dissolve due to the favorable energetic interactions with the ionic liquids with entropy opposing the dissolution process. On the other hand, CH4 solvation is minimally impacted by the enthalpic and entropic driving forces.

Prediction of solubility of NH3, SO2, CO2, and CH4 in ionic liquid-ionic liquid mixtures from molecular simulations

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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