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.

拟议的两个学术组与工业伙伴Axalta涂料系统（以前为杜邦性能涂料）之间的合作研究项目旨在研究分子氧对自由基聚合（FRP）的影响。在低温下，分子氧的作用可以是催化，或在高温下抑制。分子氧的大多数FRP研究都集中在其抑制作用上，因此在不同的反应条件下发现基于氧基的催化的机制将具有极大的基本兴趣。要将这一发现转化为实用的工业过程，至关重要的是要了解分子氧的浓度如何影响反应速率和由此产生的聚合物转化和微观结构。团队提议：（a）确定由分子氧气和氧气的氧气偏离的最可能的聚合物链启动的机制，并且使用了氧气的差异。（b）设计和进行批处理聚合实验，以捕获启动和产品物种，并验证理论上预测的物种和机制；（c）开发了氧气引起的聚合管状反应器（PTR）的宏观机械模型，以执行基于模型的设计；（d）开发一种模块化PTR设计，该设计加强并模块化丙烯酸树脂过程。减少或消除常规的热启动器（通常是树脂中最昂贵的组成部分）将降低运营成本。消除最终产品中常规发起人留下的残留组（对聚合物耐药性等聚合物特性产生不利影响）和FRP反应器的最佳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个自由基聚合过程。除了培训两名研究生外，团队还计划创建计算机建模模块和项目，以通过Drexel的合作计划和UPENN的Vagelos能源研究中的Vagelos综合计划（VIPER）提供研究培训机会，以提供从代表性不足的小组中选择的本科生（VIPER）。这一奖项反映了NSF的法定任务，反映了通过评估的范围，该奖项已被视为众所周知的范围。

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