首页> 外文会议>Conference on Recent Advances in Flame Retardancy of Polymeric Materials; Jun 2-4, 2003; Stamford, CT, U.S.A. >TOWARDS THE DEVELOPMENT OF A UNIFIED REACTION RATE THEORY FOR LARGE MOLECULES IN CONDENSED PHASES
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TOWARDS THE DEVELOPMENT OF A UNIFIED REACTION RATE THEORY FOR LARGE MOLECULES IN CONDENSED PHASES

机译:面向凝聚态大分子统一反应速率理论的发展

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摘要

We propose to develop a new reaction-rate model for nanoscale reaction kinetics, combining the most advantageous features of our Reactive Molecular Dynamics methods (RMD) with the statistical reaction-rate theories (SRRT) that are currently used to predict rate constants for small, gas-phase molecules. The new methodology has the potential to model chemical and physical interactions into 1-100 nm domain sizes, thereby providing an enabling tool for predicting the kinetics of macromolecules and nanostructures.
机译:我们建议开发一种新的用于纳米级反应动力学的反应速率模型,将我们的反应分子动力学方法(RMD)的最有利功能与统计反应速率理论(SRRT)结合起来,该理论目前用于预测小分子的速率常数,气相分子。新方法具有将化学和物理相互作用建模为1-100 nm域大小的潜力,从而为预测大分子和纳米结构的动力学提供了一个使能的工具。

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