Journal
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
Volume 56, Issue 41, Pages 11983-11995Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.iecr.7b02714
Keywords
-
Categories
Ask authors/readers for more resources
A robust and efficient algorithm for simultaneous chemical and phase equilibrium calculations is proposed. It combines two individual nonstoichiometric solving procedures: a nested-loop method with successive substitution for the first steps and final convergence with the second-order modified RAND method. The modified RAND extends the classical RAND method from single-phase chemical reaction equilibrium of ideal systems to multiphase chemical equilibrium of nonideal systems. All components in all phases are treated in the same manner and the system Gibbs energy can be used to monitor convergence. This is the first time that modified RAND was applied to multiphase chemical equilibrium systems. The combined algorithm was tested using nine exmples covering vapor-liquid (VLE) and vapor-liquid-liquid equilibria (VLLE) of ideal and nonideal reaction systems. Successive substitution provided good initial estimates for the accelerated computation with modified RAND, to ultimately converge to the equilibrium solution without failure.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available