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GOALI: Collaborative Research: On-Demand Continuous-Flow Production of High Performance Acrylic Resins: from Electronic-Level Modeling to Modular Process Intensification

GOALI：合作研究：高性能丙烯酸树脂的按需连续流生产：从电子级建模到模块化过程强化

基本信息

批准号：
1803215
负责人：
Andrew Rappe
金额：
$ 24万
依托单位：
University of Pennsylvania
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2018
资助国家：
美国
起止时间：
2018-09-01 至 2021-08-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1803215&HistoricalAwards=false
关键词：
GOALI Collaborative Research Demand Continuous

项目摘要

The proposed collaborative research project between two academic groups and an industrial partner, Axalta Coating Systems (formerly DuPont Performance Coatings), aims to investigate the effects of molecular oxygen on free-radical polymerization (FRP). The effects of molecular oxygen can be either catalytic, at high temperatures, or inhibitory, at low temperatures. The majority of FRP studies with molecular oxygen have focused on its inhibitory effects, so it will be of great fundamental interest to discover the mechanisms of oxygen-based catalysis under different reaction conditions. To translate this finding into practical industrial processes, it is vital to understand how the concentration of molecular oxygen influences reaction rates and resulting polymer conversion and microstructure.The team proposes to: (a) Identify the most likely mechanisms for polymer-chain initiation by molecular oxygen and the departure of oxygen from live polymer chains before they are terminated, using Density Functional Theory (DFT); (b) Design and conduct batch polymerization experiments to capture the initiating and product species and to verify the theoretically-predicted species and mechanisms; (c) Develop a macroscopic mechanistic model of an oxygen-initiated polymerization tubular reactor (PTR) to perform model-based design; and (d) Develop a modular PTR design that intensifies and modularizes acrylic resin processes. The reduction or elimination of conventional thermal initiators (normally the most expensive component of a resin) will lower the operating costs. The elimination of residual groups left by conventional initiators in the final product (which adversely affect polymer properties such as UV resistance) and the optimal operation of FRP reactors will improve the resin quality. Beyond acrylates, the outcomes of this research may impact every free-radical polymerization process. In addition to training two graduate students, the team plans to create computer modeling modules and projects to provide research training opportunities to undergraduates selected from underrepresented groups through Drexel's Co-op program and UPenn's Vagelos Integrated Program in Energy Research (VIPER).This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

两个学术团体和工业合作伙伴Axalta Coating Systems（前身为DuPont Performance Coatings）之间拟议的合作研究项目旨在研究分子氧对自由基聚合（FRP）的影响。分子氧的作用在高温下可以是催化的，在低温下可以是抑制的。大部分关于分子氧的FRP研究都集中在其抑制作用上，因此，在不同反应条件下发现氧基催化的机理将是非常重要的。为了将这一发现转化为实际的工业过程，了解分子氧的浓度如何影响反应速率以及所产生的聚合物转化率和微观结构是至关重要的。该团队建议：（a）使用密度泛函理论（DFT）确定分子氧引发聚合物链的最可能机制，以及氧在终止之前从活性聚合物链中离开;（B）设计和进行间歇聚合实验，以捕获引发和产物物质，并验证理论预测的物质和机理;（c）开发氧引发聚合管式反应器（PTR）的宏观机理模型，以进行基于模型的设计;和（d）开发模块化PTR设计，以增强和模块化丙烯酸树脂工艺。减少或消除传统的热引发剂（通常是树脂中最昂贵的组分）将降低运营成本。通过消除最终产品中传统引发剂残留的基团（这会对聚合物性能产生不利影响，如抗紫外线性能）以及FRP反应器的优化操作，将提高树脂质量。除了丙烯酸酯，这项研究的结果可能会影响每一个自由基聚合过程。除了培养两名研究生，该团队计划创建计算机建模模块和项目，通过德雷克塞尔大学的合作项目和宾夕法尼亚大学的瓦盖洛斯能源研究综合项目（VIPER），为从代表性不足的群体中选出的本科生提供研究培训机会该奖项反映了NSF的法定使命，并通过使用基金会的智力价值和更广泛的评估被认为值得支持。影响审查标准。

项目成果

期刊论文数量（4）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Method of Moments Applied to Most-Likely High-Temperature Free-Radical Polymerization Reactions

适用于最有可能的高温自由基聚合反应的矩量法

DOI：
10.3390/pr7100656
发表时间：
2019
期刊：
Processes
影响因子：
3.5
作者：
Riazi, Hossein;Arabi Shamsabadi, Ahmad;Grady, Michael;Rappe, Andrew;Soroush, Masoud
通讯作者：
Soroush, Masoud

Oxygen-Initiated Free-Radical Polymerization of Alkyl Acrylates at High Temperatures

DOI：
10.1021/acs.macromol.1c00669
发表时间：
2021-08-16
期刊：
MACROMOLECULES
影响因子：
5.5
作者：
Liu, Shi;Chua, Lauren;Rappe, Andrew M.
通讯作者：
Rappe, Andrew M.

Experimental and Mechanistic Modeling Study of Self-Initiated High-Temperature Polymerization of Ethyl Acrylate

丙烯酸乙酯自引发高温聚合实验及机理模拟研究

DOI：
10.1021/acs.iecr.9b05050
发表时间：
2020
期刊：
Industrial & Engineering Chemistry Research
影响因子：
4.2
作者：
Laki, Saeed;A. Shamsabadi, Ahmad;Riazi, Hossein;Grady, Michael C.;Rappe, Andrew M.;Soroush, Masoud
通讯作者：
Soroush, Masoud

Ionic gating drives correlated insulator–metal transition

离子门控驱动相关绝缘体-金属转变