An Overview of Computer‐aided Molecular and Process Design
An Overview of Computer‐aided Molecular and Process Design
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DOI：
10.1002/cite.202200172
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发表时间：
2023-01
影响因子：
1.9
通讯作者：
Ashfaq Iftakher;Mohammed Sadaf Monjur;M. M. Hasan-M.
中科院分区：
文献类型：
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作者：
Ashfaq Iftakher;Mohammed Sadaf Monjur;M. M. Hasan-M.
确定可持续的化学工艺往往取决于选择直接影响整体性能的材料。匹配性能目标，同时结合足够的工艺知识是最佳材料选择的关键。需要同时进行多尺度决策，以确定最佳工艺配置、操作条件和材料结构。在面向方程的优化框架内整合分子到过程规模的决策导致大规模混合整数非线性规划（MINLP）。多年来，已经提出了几种解决方案来解决这个问题。在这里，讨论了计算机辅助分子和过程设计（CAMPD）领域的当前最新技术水平，并强调了可能刺激未来研究的关键挑战和开放问题。
Identifying sustainable chemical processes often depends on the choice of enabling materials that directly influence the overall performance. Matching property targets while incorporating adequate process knowledge is essential for optimal material selection. Multi‐scale decisions need to be taken simultaneously to determine the optimal process configurations, operating conditions, and material structures. Integrating molecular to process scale decisions within an equation‐oriented optimization framework leads to large‐scale mixed‐integer nonlinear programs (MINLP). Over the years, several solution approaches have been suggested to tackle this issue. Here, the current state‐of‐the‐art in the field of computer‐aided molecular and process design (CAMPD) is discussed and key challenges and open questions are highlighted that may stimulate future research.