4.6 Article

Computer-aided molecular design of solvents for chemical separation processes

Journal

CURRENT OPINION IN CHEMICAL ENGINEERING
Volume 35, Issue -, Pages -

Publisher

ELSEVIER SCI LTD
DOI: 10.1016/j.coche.2021.100732

Keywords

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Funding

  1. National Nature Science Foundation of China [22078041, 21808025, 21776074, 21861132019]
  2. Fundamental Research Funds for the Central Universities [DUT20JC41]

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This article reviews the application of solvent design in chemical manufacturing, including prediction methods for solvent properties, solution strategies for solvent design problems, and the latest progress of computer-aided solvent process design in separation processes. It also points out the remaining challenges and possible future directions for solvent design in separation processes.
Solvents are widely used in chemical industries, especially in various separation processes. As traditional trial-and-error solvent selection is time-consuming and expensive, model based methods for solvent selection/design become important for efficient and sustainable chemical manufacturing. A lot of contributions have been made in this area in the past few decades. This article first reviews the prediction methods for solvent properties, including single molecular properties and mixture properties. Then, the solution strategies of solvent design problems are summarized, including generate-and-test, deterministic optimization, and stochastic optimization methods. Next, latest progresses of computer-aided solvent process design in separation processes including liquid-liquid extraction, extractive distillation, gas absorption, and crystallization are reviewed. Finally, several remaining challenges and possible future directions for solvent design in separation processes are pointed out.

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