Continuous Molecular Targeting鈥揅omputer-Aided Molecular Design (CoMT鈥揅AMD) for Simultaneous Process and Solvent Design for CO2 Capture

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• 作者：Marina Stavrou ; Matthias Lampe ; Andr茅 Bardow ; Joachim Gross
• 刊名：Industrial & Engineering Chemistry Research
• 出版年：2014
• 出版时间：November 19, 2014
• 年：2014
• 卷：53
• 期：46
• 页码：18029-18041
• 全文大小：399K
• ISSN：1520-5045

文摘

Solvent-based separation systems have a substantial potential for improvement when the solvent and the process conditions are optimized simultaneously. The fully integrated design problem, however, leads to an optimization problem of prohibitive size and complexity owing to the many discrete degrees of freedom in selecting a solvent and the nonlinear nature of the process models. We here implement and extend the method of continuous molecular targeting鈥揷omputer-aided molecular design (CoMT鈥揅AMD) for the solvent and process optimization of a precombustion CO₂-capture system with physical absorption. CoMT鈥揅AMD is a deterministic procedure that does not require a preselection of solvent molecules. The process topology considered in our study includes all major process operations of an existing CO₂-capture system: multistage absorption, desorption (two flash desorption stages with gas recycle) and CO₂ compression. We measure the process performance with a single economic objective function. The objective function captures the process trade-offs and evaluates the potential process-solvent on a common basis. The solvent is represented as the pure component parameters of the perturbed-chain statistical associating fluid theory (PC-SAFT). The optimization problem is formulated with the pure component parameters of the solvent (PC-SAFT parameters) and with the process variables as degrees of freedom. Necessary auxiliary properties of the optimized solvent such as the ideal gas heat capacity and the molar mass are predicted with quantitative structure property relationship models, based on the pure component PC-SAFT parameters. As a result, one gets a unified thermodynamic framework for fluid properties based on the PC-SAFT model. With CoMT鈥揅AMD we obtain a list of the best performing physical solvents for the considered CO₂-capture application. The resulting list of best performing solvents contains state-of-the-art solvents and new green solvent molecules.