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首页> 外文会议>World Tribology Congress III vol.1; 20050912-16; Washington,DC(US) >STRATEGIES FOR CONSTRUCTING REACTION NETWORKS OF LUBRICANT DEGRADATION
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STRATEGIES FOR CONSTRUCTING REACTION NETWORKS OF LUBRICANT DEGRADATION

机译：润滑剂降解反应网络的构建策略

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摘要

Automated mechanism generation is an essential tool to be able to create mechanistic models of lubricant degradation chemistry. To date, modeling of lubricant degradation has been accomplished only through the use of lumped or pathways-style approaches. These methods have yielded important insights into major degradation pathways but lack predictive power and fail to produce some key trends in the product distribution, even qualitatively. Mechanistic models of lubricant degradation include reactivity of individual species as well as the role of secondary reactions. Such models have much to offer in terms of fundamental understanding of degradation chemistry. Furthermore, they may be exploited to directly study the effect of radical stabilizers and additives. Key results obtained include a quantitative description of the degradation of a model lubricant as well as detailed kinetic correlations for estimating rate constants. This poster presents our efforts to construct detailed reaction mechanisms of lubricant degradation. The underlying theories of automated network generation and preliminary results are presented.
机译：自动化的机制生成是能够创建润滑剂降解化学机制模型的基本工具。迄今为止，仅通过使用集总或通路方式的方法就可以完成润滑剂降解的建模。这些方法已经对主要的降解途径产生了重要的见解，但缺乏预测能力，甚至无法定性地产生产品分布的一些关键趋势。润滑剂降解的机理模型包括单个物种的反应性以及次级反应的作用。就降解化学的基本理解而言，此类模型可以提供很多帮助。此外，可以利用它们直接研究自由基稳定剂和添加剂的作用。获得的关键结果包括对模型润滑剂降解的定量描述，以及用于估算速率常数的详细动力学相关性。该海报介绍了我们为构建润滑剂降解的详细反应机理所做的努力。介绍了自动网络生成的基础理论和初步结果。

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