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艾仕得涂料系统（原杜邦高性能涂料）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。分子氧的作用可以是高温下的催化作用，也可以是低温下的抑制作用。大多数关于分子氧的玻璃钢研究都集中在其抑制作用上，因此发现不同反应条件下的氧催化机制将具有重大的根本意义。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由此产生的聚合物转化率和微观结构至关重要。该团队建议：（a）确定分子氧引发聚合物链最可能的机制。使用密度泛函理论 (DFT) 计算氧和氧在活性聚合物链终止之前的脱离； (b) 设计和进行间歇聚合实验，以捕获引发物质和产物物质，并验证理论预测的物质和机制； (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； (d) 开发模块化 PTR 设计，以强化和模块化丙烯酸树脂工艺。减少或消除传统热引发剂（通常是树脂中最昂贵的成分）将降低运营成本。消除最终产品中传统引发剂留下的残余基团（这会对聚合物性能（例如抗紫外线性）产生不利影响）以及 FRP 反应器的优化运行将提高树脂质量。除了丙烯酸酯之外，这项研究的结果可能会影响每一个自由基聚合过程。除了培训两名研究生外，该团队还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瓦格洛斯能源研究综合项目（VIPER）为从代表性不足群体中选出的本科生提供研究培训机会。该奖项反映了通过使用基金会的智力价值和更广泛的影响审查标准进行评估，NSF 的法定使命被认为值得支持。

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）

Ionic gating drives correlated insulator–metal transition

离子门控驱动相关绝缘体-金属转变

DOI：
10.1073/pnas.1812913115
发表时间：
2018-09
期刊：
Proceedings of the National Academy of Sciences
影响因子：
0
作者：
Rappe; Andrew M.
通讯作者：
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：
2020-02
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

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

高温下氧气引发丙烯酸烷基酯的自由基聚合

DOI：
10.1021/acs.macromol.1c00669
发表时间：
2021-09
期刊：
Macromolecules
影响因子：
5.5
作者：
Liu, Shi;Chua, Lauren;Shamsabadi, Ahmad Arabi;Corcoran, Patrick;Patra, Abhirup;Grady, Michael C.;Soroush, Masoud;Rappe, Andrew M.
通讯作者：
Rappe, Andrew M.

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：
2019-10
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