Abstract:

Chemical industries are continuously transferred to the manufacture of necessary commodity chemicals and high value-added chemical-based products. The development of these chemical products needs not only corresponding design/screen methods but also their sustainable manufacturing processes, their marketing, and environmental impacts. Therefore, the development of chemical products is a systematic and multi-scale product. In this paper, model-based chemical product design methods are reviewed. With model-based chemical product design methods, it is possible to carry out a virtual screen of a large number of product candidates in a short time, which could significantly reduce the experimental costs. However, for different product types, it is still hard to obtain accurate models, data, design rules, and methods, therefore, the wide application of model-based design methods is restricted. Additionally, the multi-scale and multi-disciplinary nature of chemical product design makes it complex. Hence, to find innovative chemical products, systematic computer-aided methods, and tools, which could manage the complexity becomes one of the research topics in recent years. In this paper, various model-based design methods and tools are reviewed, including experiment-based, knowledge-based, rule-based, and model-based approaches. The perspectives, including challenges and opportunities, are discussed.

Key words: chemical products, product design, multi-scale, model, computer-aided methods

摘要：

近年来，化学工业的重点持续向亟需大宗化学品及高附加值化工产品的生产转化。这些化工产品的开发不仅需要相应的产品筛选与设计方法，同时需要对其可持续的生产过程、经济效益以及环境影响加以考虑。因此，化工产品的开发是一个系统性的多尺度问题。本文对基于模型的化工产品设计方法进行了综述与展望。基于模型的化工产品设计可以对大量可能的设计结果进行快速的虚拟筛选，从而大大降低实验成本。然而，对于不同的产品类型，准确的模型、数据以及规则方法通常难以获取，从而限制了基于模型方法的大规模应用。另外，产品开发的多尺度、跨学科特性也使得产品设计问题变得非常复杂。因此，为获得创新的设计结果，能够降低产品设计问题复杂度的系统性的建模方法的开发已成为近年来的研究热点。本文综述了近年来化工产品设计方法及应用的研究热点问题，对基于实验、经验规则、数学模型等方法的产品设计模型与相关软件开发进行了系统的回顾，对化工产品设计未来的挑战与机遇进行了讨论。

关键词: 化工产品, 产品设计, 多尺度, 模型, 计算机辅助方法