Solubility of sulfur compounds in commercial physical solvents and an ionic liquid from Monte Carlo simulations

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• 作者：Seyed Hossein Jamali^a ; Mahinder Ramdin^a ; Tim M. Becker^a ; Ariana Torres-Knoop^b ; David Dubbeldam^b ; Wim Buijs^a ; Thijs J.H. Vlugt^a ; ^{t.j.h.vlugt@tudelft.nl}
• 关键词：Molecular simulation ; Natural gas ; Carbon capture ; Acidic gases ; Sulfur compounds ; Osmotic ensemble
• 刊名：Fluid Phase Equilibria
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：433
• 期：Complete
• 页码：50-55
• 全文大小：404 K
• 卷排序：433

文摘

Monte Carlo simulations to calculate the solubility of 5 sulfur compounds in four commercial solvents and one ionic liquid. Henry coefficients and ideal selectivities are calculated from the computed solubility data. A set of guidelines provided for separating sulfur compounds from natural gas or flue gas. MC simulations are a valuable tool to obtain phase equilibria of complex gas mixtures.