Computational molecular engineering for the development of durable and high-perfornamce plasticizers

用于开发耐用高性能增塑剂的计算分子工程

• 批准号: 514051-2017
• 负责人: Xi, Li
• 金额: $ 2.91万
• 依托单位: McMaster University
• 依托单位国家: 加拿大
• 项目类别: Collaborative Research and Development Grants
• 财政年份: 2018
• 资助国家: 加拿大
• 起止时间: 2018-01-01 至 2019-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=669027
• 关键词: Computational; molecular; engineering; development; durable

Plastic materials are essentially mixtures of polymers with various additives introduced to adjust their**properties and appearance. Plasticizers are an important class of additives used to make the polymers easier to**flow during its processing and make the material more flexible in the final product. The most widely used**plasticizers belong to a family of chemicals called phthalates which, despite their strong plasticization efficacy,**tend to migrate out of the host material over time. This not only causes the material performance to deteriorate**but also contaminates the surrounding materials and the environment. Recent research has suggested potential**safety risks of phthalates, leading to tightening regulation of these substances around the globe. The plastic**industry is under pressure to phase out phthalates and find alternatives. As a leading producer of plastic fabrics**and films based in Ontario, CGT is increasing its effort in developing green plasticizers. The proposed project**will use multiscale molecular modeling and computer simulation to further our understanding of the molecular**mechanism of plasticization and plasticizer stability. Based this knowledge, molecular features important for**plasticizer efficiency and stability will be identified. Predictions will be compared with experimental results**from CGT and quantitative models will be developed for the a priori prediction of plasticizer performance**based on chemical structures. The model will help CGT screen large pools of plasticizer designs to select**promising candidates for further testing, with which the experimental cost can be reduced and the development**cycle shortened. Experience and know-how accumulated through the project will also put us at the forefront of**the ongoing paradigm shift around the world in material innovation, which increasingly relies on computational**molecular engineering and data science.

塑料材料本质上是聚合物的混合物，并引入了各种添加剂，以调整其**特性和外观。增塑剂是一种重要的添加剂类别，用于使聚合物在处理过程中易于**流动，并使材料在最终产品中更灵活。使用最广泛的**增塑剂属于一种称为邻苯二甲酸盐的化学物质，尽管它们具有很强的增塑功效，但**倾向于随着时间的推移将其从宿主材料中迁移出来。这不仅导致材料性能恶化**，而且还会污染周围的材料和环境。最近的研究表明，邻苯二甲酸酯的安全风险可能会加剧全球这些物质的调节。塑料**行业承受着逐渐淘汰邻苯二甲酸酯并找到替代方案的压力。作为塑料织物**的领先生产商和位于安大略省的电影，CGT正在增加其在开发绿色增塑剂方面的努力。拟议的项目**将使用多尺度分子建模和计算机模拟，以进一步了解分子**增塑剂和增塑剂稳定性的机理。基于这些知识，将确定对**增塑剂效率和稳定性重要的分子特征。将将预测与CGT的实验结果**进行比较，并将基于化学结构的增塑剂性能的先验预测开发定量模型。该模型将帮助CGT屏幕大量的增塑剂设计池，以选择**有希望的候选人进行进一步的测试，可以通过这些候选者进行降低的实验成本，并且开发**循环缩短了。通过该项目积累的经验和知识也将使我们处于**在材料创新中持续的范式转变的最前沿，这越来越依赖于计算**分子工程和数据科学。