Mathematical models for polyether production from 1,3-propanediol

Cerenol®（聚（三亚甲基醚）二醇，PO 3G）是一种可再生来源的聚醚，已由杜邦公司商业化。 这种聚合物用于化妆品、透气膜、生物降解润滑剂、建筑涂料、粘合剂和弹性纤维。 它是由单体1，3-丙二醇（PDO）的缩聚反应制成的，该单体是使用生物质发酵工艺生产的。 这种新型的商业聚合物是可再生的，高度生物降解和环境可持续的。 拟议研究的目的是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PO 3G生产速率和最终产品质量的影响。 这些模型将解释重要的化学反应，并能够准确预测聚合度的变化以及羟基端基、不饱和端基和其他影响Cerenol®质量的物质的浓度变化。 此外，小分子蒸发的影响（例如，水、单体、丙醛）以及线型和环状低聚物从聚合物熔体进入氮气泡中。 从文献和实验数据的信息将被用来估计选定的动力学和传质参数，使模型预测将是可靠的。 这项研究对杜邦加拿大公司的主要好处是，他们将获得一个数学模型，科学家和工程师可以使用该模型来预测使用不同操作条件的PO 3G生产过程的行为。此外，杜邦和皇后的研究人员将获得更多的知识，以了解使用生物基单体的缩聚反应，这将有助于设计先进的间歇/连续反应器和优化商业生产工艺。 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，这将有利于他们未来的雇主。

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.