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与各种添加剂的混合物，以调整其性能和外观。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，并使最终产品中的材料更加柔韧。最广泛使用的增塑剂属于邻苯二甲酸盐类化学物质，尽管其增塑功效很强，但随着时间的推移，它们往往会从主体材料中迁移出来。这不仅导致材料性能恶化，还会污染周围材料和环境。最近的研究表明邻苯二甲酸盐存在潜在的安全风险，导致全球对这些物质的监管更加严格。塑料行业面临着逐步淘汰邻苯二甲酸盐并寻找替代品的压力。作为安大略省塑料织物和薄膜的领先生产商，CGT 正在加大力度开发绿色增塑剂。该项目将使用多尺度分子建模和计算机模拟来进一步了解增塑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。将预测结果与 CGT 的实验结果进行比较，并开发定量模型，用于基于化学结构对增塑剂性能进行先验预测。该模型将帮助 CGT 筛选大量增塑剂设计，选择有前景的候选材料进行进一步测试，从而降低实验成本并缩短开发周期。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范式转变的最前沿，材料创新越来越依赖计算分子工程和数据科学。