Solvents strongly affect reaction‐based chemical processes. Process design, therefore, needs to integrate solvent design. For this purpose, the integrated computer‐aided molecular and process design (CAMPD) method Rx‐COSMO‐CAMPD is proposed. It employs a hybrid optimization scheme combining a genetic algorithm to explore the molecular design space with gradient‐based optimization of the process. To overcome limitations of molecular design based on group‐contribution methods, reaction kinetics and thermodynamic properties are predicted using advanced quantum‐chemical methods. Rx‐COSMO‐CAMPD is demonstrated in a case study of a carbamate‐cleavage process where promising solvents are designed efficiently. The results show that the integrated solvent and process design with Rx‐COSMO‐CAMPD outperforms computer‐aided molecular design without process optimization in the identification of solvents that enable optimal process performance.

中文翻译：

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Rx‐COSMO‐CAMPD：通过基于量子化学的溶剂和工艺的集成计算机辅助设计来增强反应

溶剂会严重影响基于反应的化学过程。因此，工艺设计需要集成溶剂设计。为此，提出了集成的计算机辅助分子与过程设计（CAMPD）方法Rx‐COSMO‐CAMPD。它采用结合遗传算法的混合优化方案，通过基于梯度的过程优化来探索分子设计空间。为了克服基于基团贡献方法的分子设计的局限性，使用先进的量子化学方法可以预测反应动力学和热力学性质。Rx-COSMO-CAMPD在氨基甲酸酯裂解过程的案例研究中得到了证明，其中有效地设计了有前途的溶剂。