延迟焦化原料油分子的蒙特卡罗模拟

针对延迟焦化原料油的特点，根据蒙特卡罗方法的基本原理，结合结构导向集总中对于分子的表示法，对延迟焦化的原料油——减压渣油进行了表征，并以文献数据为例，对原料油进行了模拟。结果表明：该方法能够在分子级基础上对原料油进行表征．模拟生成的1000个分子可以很好地反映原料的性质。说明以Monte Carlo方法对复杂反应体系的原料进行模拟是完全可行的，从而为延迟焦化分子级动力学模型的建立奠定了基础。

Monte Carlo Simulation of Delayed Coking Feedstock

According to the characteristic of delayed coking feedstock and the basic principle of Monte Carlo method, Monte Carlo simulation was used to characterize feedstock of delayed coking, vacuum residuum, with reference to molecule expression of structural oriented lumping. The results show that it can characterize feedstock on the basis of molecule, and the generated 1 000 molecules reflect characters of feedstock very well. This method is feasible for feedstock simulation of complex systems, and establishes a base of molecular model for delayed coking.