Dynamic Simulation Based on a Simplified Model of 1/3 Coking Coal Molecule and Its Formation Characteristics of Hydration Films
Hongqing Zhu, Yilong Zhang, Lintao Hu, Qi Liao, Shuhao Fang, Rongxiang Gao
Abstract
values. The interface of coal-water molecules did not affect the average bond lengths of water molecules but decreased the bond angle by 3-4°. The influence ofwater molecules on the -OH groups of coal molecules was the most prominent when water molecules were incorporated into the coal molecules. Water damage for the coal matrix is more pronounced than in the raw coal itself. In view of above research, the formation characteristics of the hydration film from a microscopic point of view explained that the initial hydration of coal molecules was owing to H-bonds. From a macroscopic perspective, it was mainly due to structure changes for the coal matrix. This provides valuable references for field experiments in hydraulic fracturing and perforation.