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Theoretical studies of mechanisms of epoxy curing systems.

机译:环氧固化体系机理的理论研究。

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摘要

The epoxy resin market is faced with an ever increasing demand for a "designer" range of properties for the epoxy end-use products. Therefore, it is necessary to obtain a complete mechanism and accurate kinetic model that has predictive capabilities. This dissertation addresses the issue in two sections.;The first section is an analysis of systematic theoretical studies on the mechanisms of four main curing reactions, epoxy-amine, epoxy-phenol, epoxy-acid and epoxy-anhydride, at the molecular-level using B3LYP density functional theory. The strength of these mechanistic models is their ability to extrapolate to different reactions that use a particular epoxy resin, a particular curing agent and/or a particular catalyst. The examination of all possible reaction pathways for each curing system can allow us to predict the most preferable pathway in the system and can enable the development of a more accurate kinetic model for the system. In addition, it provides insight into the role of tertiary amines in catalyzing the curing reaction.;The second section involves the development of a new kinetic model for the epoxy-amine curing system guided by quantum chemistry calculations. This accurate kinetic model for an epoxy-amine curing system has the potential to be applied to other curing systems, solving successfully an industrial issue by quantum chemistry calculation.
机译:环氧树脂市场面临着对环氧树脂最终用途产品的“设计者”范围的性能不断增长的需求。因此,有必要获得具有预测能力的完整机理和准确的动力学模型。本论文分两部分论述了这一问题。第一部分是在分子水平上对四种主要固化反应机理的系统理论研究的分析,环氧胺,环氧酚,环氧酸和环氧酸酐使用B3LYP密度泛函理论。这些机理模型的优势在于它们能够推断出使用特定环氧树脂,特定固化剂和/或特定催化剂的不同反应的能力。对每个固化系统的所有可能反应路径的检查可以使我们预测系统中最优选的路径,并可以为系统开发更准确的动力学模型。此外,它还提供了叔胺在催化固化反应中的作用的见解。第二部分涉及以量子化学计算为指导的环氧胺固化体系新动力学模型的开发。这种用于环氧-胺固化系统的精确动力学模型有潜力应用于其他固化系统,通过量子化学计算成功解决了工业问题。

著录项

  • 作者

    Pham, My-Phuong.;

  • 作者单位

    The University of Utah.;

  • 授予单位 The University of Utah.;
  • 学科 Chemistry Organic.
  • 学位 Ph.D.
  • 年度 2011
  • 页码 135 p.
  • 总页数 135
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

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