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当前半经验的量子化学和曲线图解理论在沥青研究中几乎没有得到注意。但是,不可否认这些方法特别适合于处理沥青中存在的最重要的化学组分——多环芳烃(PAH)。半经验量子化学法应用于PAH的成功是基于下面的事实,即下面的方法,如Huckel分子轨道理论(HMO),是纯拓扑学性质的(紧密键合近似法)而大多数相关的实验观察到的PAH性质是由其分子拓扑结构确定。本文中将讨论量子化学和曲线图解理论概念在沥青研究中的一些简单应用。
The current semi-empirical quantum chemistry and graph theory have received little attention in bitumen research. However, it is undeniable that these methods are particularly suitable for the treatment of polycyclic aromatic hydrocarbons (PAHs), the most important chemical component present in bitumen. The success of semi-empirical quantum chemistry on PAH is based on the fact that the following methods, such as Huckel’s molecular orbital theory (HMO), are purely topologically (compact bond approximations) and most of the relevant experimental observations The nature of PAH is determined by its molecular topology. In this article, we will discuss some simple applications of concepts of quantum chemistry and graph theory in asphalt research.