论文标题
使用随机图理论预测烃热解的分子尺寸分布
Predicting Molecule Size Distribution in Hydrocarbon Pyrolysis using Random Graph Theory
论文作者
论文摘要
烃热解是一个复杂的过程，涉及大量化学物种和化学反应的类型。它的定量描述对行星科学特别重要，特别是了解在冰冷的行星内部（例如天王星和海王星）内部发生的过程，在那里，小碳氢化合物受到高温和压力。我们提出了一种基于最初开发的十种反应模型的计算廉价方法，以及随机图理论的配置模型。该方法可以使各种初始化学成分和温度从3200K到5000k的各种初始化学成分和温度的准确预测。具体而言，我们表明，小分子的尺寸分布尤其很好地预测，并且可以准确预测最大分子的尺寸，前提是它不太大。
Hydrocarbon pyrolysis is a complex process involving large numbers of chemical species and types of chemical reactions. Its quantitative description is important for planetary sciences, in particular, for understanding the processes occurring in the interior of icy planets, such as Uranus and Neptune, where small hydrocarbons are subjected to high temperature and pressure. We propose a computationally cheap methodology based on an originally developed ten-reaction model, and the configurational model from random graph theory. This methodology yields to accurate predictions for molecule size distributions for a variety of initial chemical compositions and temperatures ranging from 3200K to 5000K. Specifically, we show that the size distribution of small molecules is particularly well predicted, and the size of the largest molecule can be accurately predicted provided that it is not too large.
