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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Molecular and Kinetic Models for High-Rate Thermal Degradation of Polyethylene
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Molecular and Kinetic Models for High-Rate Thermal Degradation of Polyethylene

机译：聚乙烯高速率热降解的分子和动力学模型

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摘要

Thermal degradation of polyethylene is studied under the extremely high rate temperature ramps expected in laser-driven and X-ray ablation experiments from 1010 to 10(14) K/s in isochoric, condensed phases. The molecular evolution and macroscopic state variables are extracted as a function of density from reactive molecular dynamics simulations using the ReaxFF potential. The enthalpy, dissociation onset temperature, bond evolution, and observed cross-linking are shown to be rate dependent. These results are used to parametrize a kinetic rate model for the decomposition and coalescence of hydrocarbons as a function of temperature, temperature ramp rate, and density. The results are contrasted to first-order random-scission macrokinetic models often assumed for pyrolysis of linear polyethylene under ambient conditions.
机译：在激光驱动和X射线消融实验中的极高速率温度斜坡下研究了聚乙烯的热劣化，从1010-10-10（14）k / s中的等级，冷凝相中。 用Reaxff电位从反应性分子动力学模拟中提取分子演化和宏观状态变量。 焓，解离发病温度，键进化和观察到的交联显示为率取决于速率。 这些结果用于参数化作为温度，温度升温率和密度的烃的分解和聚结的动力速率模型。 结果与一阶随机群体的大转型模型形成对比，通常在环境条件下为直链聚乙烯进行热解。

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