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.

塑料材料基本上是聚合物与各种添加剂的混合物，这些添加剂被引入以调节它们的性能和外观。增塑剂是一类重要的添加剂，用于使聚合物在加工过程中更容易流动，并使材料在最终产品中更具弹性。最广泛使用的 ** 增塑剂属于称为邻苯二甲酸酯的化学品家族，尽管它们具有很强的增塑功效，但随着时间的推移，** 往往会从主体材料中迁移出来。这不仅会导致材料性能恶化 **，还会污染周围的材料和环境。最近的研究表明邻苯二甲酸盐存在潜在的安全风险，导致地球仪对这些物质的监管更加严格。塑料行业正面临逐步淘汰邻苯二甲酸盐并寻找替代品的压力。作为安大略塑料织物 ** 和薄膜的领先生产商，CGT正在加大开发绿色增塑剂的力度。该项目将使用多尺度分子模拟和计算机模拟来进一步理解塑化和增塑剂稳定性的分子机制。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。预测结果将与CGT的实验结果 ** 进行比较，并将开发定量模型，用于基于化学结构的增塑剂性能 ** 的先验预测。该模型将有助于CGT筛选大量的增塑剂设计，以选择有希望的候选方案进行进一步的测试，从而降低实验成本，缩短开发周期。通过该项目积累的经验和专业知识也将使我们处于世界各地材料创新正在进行的范式转变的最前沿，这种转变越来越依赖于计算分子工程和数据科学。