Mathematical models for polyether production from 1,3-propanediol

1,3-丙二醇生产聚醚的数学模型

• 批准号: 468829-2014
• 负责人: McAuley, Kimberley
• 金额: $ 2.32万
• 依托单位: Queen's University
• 依托单位国家: 加拿大
• 项目类别: Collaborative Research and Development Grants
• 财政年份: 2015
• 资助国家: 加拿大
• 起止时间: 2015-01-01 至 2016-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=577273
• 关键词: Mathematical; models; polyether; production; propanediol

Cerenol® (poly(trimethylene ether) glycol, PO3G) is a type of renewably-sourced polyether that has been commercialized by DuPont. This polymer is used in cosmetics, breathable membranes, biodegradable lubricants, architectural coatings, adhesives and elastomeric fibres. It is made by condensation polymerization of the monomer 1,3-propanediol (PDO), which is produced using a biomass fermentation process. This new type of commercial polymer is renewable, highly bio-degradable and environmentally sustainable. The objective of the proposed research is to develop and validate mathematical models (i.e., sets of equations within computer programs) for DuPont that can be used to predict the effects of catalyst and temperature on the production rate of PO3G and the quality of the final product. These models will account for important chemical reactions and will be able to accurately predict changes in the degree of polymerization and in concentrations of hydroxyl end groups, unsaturated end groups and other species that influence the quality of the Cerenol®. In addition, the influence of evaporation of small molecules (e.g., water, monomer, propanal) and linear and cyclic oligomers from polymer melt into the nitrogen bubbles will be investigated. Information from the literature and experimental data will be used to estimate selected kinetic and mass-transfer parameters so that model predictions will be reliable. The main benefit of this research to DuPont Canada is that they will obtain a mathematical model that scientists and engineers can use to predict the behaviour of PO3G production processes using different operating conditions. In addition, researchers at DuPont and Queen's will obtain enhanced knowledge for understanding condensation polymerization using bio-based monomers, which will be useful for designing advanced batch/continuous reactors and for optimizing commercial production processes. Two graduate students will obtain experience collaborating with DuPont scientists and will develop modeling and statistical skills that will benefit their future employers.

cerenol®（聚（三甲基乙醚）乙二醇，PO3G）是杜邦（Dupont）商业化的一种重新源的聚醚。该聚合物用于化妆品，透气膜，可生物降解的润滑剂，建筑涂层，粘合剂和弹性纤维。它是由单体1,3-丙二醇（PDO）的凝结聚合制成的，该聚合二醇（PDO）是使用生物量发酵过程产生的。这种新型的商业聚合物可再生，非常生物降解且在环境上可持续。 拟议的研究的目的是为杜邦开发和验证数学模型（即计算机程序中的方程组），可用于预测催化剂和温度对PO3G生产速率的影响以及最终产品的质量。这些模型将考虑重要的化学反应，并能够准确预测聚合程度以及羟端基团，不饱和终端组和其他影响CERENOL®质量的物种的变化。此外，将研究小分子（例如水，单体，丙烷）以及从聚合物融化到氮气泡中的线性和环状低聚物的蒸发的影响。文献中的信息和实验数据将用于估计选定的动力学和质量转移参数，以便模型预测将是可靠的。这项研究对加拿大杜邦的主要好处是，他们将获得一个数学模型，科学家和工程师可以使用不同的是使用不同的操作条件来预测PO3G生产过程的行为。此外，杜邦（Dupont）和皇后区（Queen's）的研究人员将获得增强的知识，以使用基于生物的单体理解凝结聚合，这将有助于设计高级批次/连续反应堆和优化商业生产过程。两名研究生将获得与杜邦科学家合作的经验，并将发展建模和统计技能，从而使未来的雇主受益。