Application of Solution Strategies for Numerical Estimation of Thermodynamic Equilibrium Parameters for an Acetone–Butanol Mixture

Abstract

The development of reliable numerical estimation of thermodynamic parameters is a crucial aspect in the ongoing research about process engineering and design. The consideration of these concepts lets to design more precise processing units and separations stages based on the predicted nature of substances. Therefore, this study presents an application of different solution methods for the estimation of thermodynamic equilibrium parameters of an acetone–butanol mixture. This dissolution is a non-ideal system, so, the non-ideal Raoult’s Law and Wilson’s equation were used to model the liquid–vapor equilibrium. Otherwise, the solution of this system required the application of nonlinear least squares (NLS) for determination of adjustable parameters. As the above step transformed Wilson’s equation into a system of nonlinear equations, solution algorithms such as; Newton–Raphson method (NRM), Broyden’s method (BM) and Levenberg–Marquardt method (LMM) were applied. All algorithms converged towards the same solution ( Λ 12 = 0.689 and Λ 21 = 0.798 ), but Newton’s and Broyden’s methods employed fewer computational time and number of iterations compared to performance showed by the Levenberg–Marquardt algorithm.

Computer-Aided Environmental Assessment Applied for Estimation of Ecological Impacts Derived from Topological Pathways Based on Lignocellulosic Biomass Transformation

“…The recent efforts that have been made for advancing biorefinery design is palpable, but it also is relevant to mention that there remain issues regarding the progress of this type of industry. These limitations involve delays as a result of high scaling up costs, enormous energy demand, and need for specialized equipment, among others that have made that construction of these plants to be currently unpractical and not economical [12]. So, the addition of technical performance parameters and process evaluation techniques is a crucial task in advance of this field [13].…”