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: 2017
• 资助国家: 加拿大
• 起止时间: 2017-01-01 至 2018-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=618276
• 关键词: Computational; molecular; engineering; development; durable

Plastic materials are essentially mixtures of polymers with various additives introduced to adjust theirproperties and appearance. Plasticizers are an important class of additives used to make the polymers easier toflow during its processing and make the material more flexible in the final product. The most widely usedplasticizers 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 deterioratebut also contaminates the surrounding materials and the environment. Recent research has suggested potentialsafety risks of phthalates, leading to tightening regulation of these substances around the globe. The plasticindustry is under pressure to phase out phthalates and find alternatives. As a leading producer of plastic fabricsand films based in Ontario, CGT is increasing its effort in developing green plasticizers. The proposed projectwill use multiscale molecular modeling and computer simulation to further our understanding of the molecularmechanism of plasticization and plasticizer stability. Based this knowledge, molecular features important forplasticizer efficiency and stability will be identified. Predictions will be compared with experimental resultsfrom CGT and quantitative models will be developed for the a priori prediction of plasticizer performancebased on chemical structures. The model will help CGT screen large pools of plasticizer designs to selectpromising candidates for further testing, with which the experimental cost can be reduced and the developmentcycle shortened. Experience and know-how accumulated through the project will also put us at the forefront ofthe ongoing paradigm shift around the world in material innovation, which increasingly relies on computationalmolecular 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，以调整它们的生产和外观。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更容易，并使材料在最终产品中更灵活。最广泛使用的塑性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，但随着时间的流逝，它们倾向于从宿主材料中迁移。这不仅导致材料性能恶化，还会污染周围的材料和环境。最近的研究表明，邻苯二甲酸酯的潜在安全风险，导致对全球这些物质的调节收紧。塑料工业面临逐渐淘汰邻苯二甲酸酯并找到替代方案的压力。作为位于安大略省的塑料织物和电影的领先生产商，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，以进一步了解我们对增塑剂和增塑剂稳定性的分子机制。基于这些知识，将确定重要的塑性剂效率和稳定性。将将预测与CGT中的实验结果进行比较，并将为基于化学结构的增塑剂性能的先验预测而开发定量模型。该模型将有助于CGT屏幕大量的增塑剂设计，以选择进一步测试，以降低实验成本并缩短了实验成本。通过该项目积累的经验和知识也将使我们处于全球范围内的范式转变的最前沿，这些创新越来越依赖于计算分子工程和数据科学。