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首页> 外文期刊>Biofuels, bioproducts & biorefining: Biofpr >From chemical platform molecules to new biosolvents: Design engineering as a substitution methodology
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From chemical platform molecules to new biosolvents: Design engineering as a substitution methodology

机译：从化学平台分子到新的生物溶剂：设计工程作为替代方法

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摘要

The substitution of conventional solvents, in line with regulation changes, requires the use of appropriate methodologies able to generate candidate molecules. Starting from the widely used trial and error approach, we developed two improved, time- and cost-saving methodologies, involving the prediction of molecule properties and reverse design. Reverse design is an innovative methodology to design biosolvents through a virtual laboratory: stages of generation of molecular structures and properties prediction are integrated into a computer-aided molecular design tool providing solutions that meet targeted specifications. These two substitution methodologies were applied in a case study aiming at replacing acetone and methyl ethyl ketone for the solubilization of epoxy resin prepolymers. The generation of performing biosolvents was carried out from furfural as a bio-based platform molecule, thanks to the prediction of different relevant properties (physico-chemical, safety, and environmental characteristics). The reverse design succeeded in ranking these solvent candidates according to their capacity to match the required specifications.
机译：常规溶剂的取代符合调控变化，需要使用能够产生候选分子的适当方法。从广泛使用的试验和错误方法开始，我们开发了两种改进，时间和节省成本的方法，涉及预测分子性能和反向设计。反向设计是通过虚拟实验室设计生物溶剂的创新方法：分子结构的产生和性能预测的阶段集成到一种符合有针对性规格的溶液的计算机辅助分子设计工具中。在旨在替代丙酮和甲基乙基酮的情况下应用这两种替代方法，用于溶解环氧树脂预聚物。由于对不同相关性能（物理化学，安全和环境特征）的预测，从糠醛作为生物的平台分子进行了生物溶剂的产生。反向设计成功根据其匹配所需规格的能力排列这些溶剂候选者。

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