耦合堆垛与孔径分布的高碱金属煤焦分子建模方法

摘要

Aiming at the modelling for the molecular representation of high-sodium coal char to characterize the complex physico-chemical properties,an image-guided construction strategy of molecular model based on coupling stack and pore size distributions for high-sodium coal char (about 40 000 atoms) was proposed using HRTEM micrographs.Simplified modelling programs Fringe3D and Vol3D based on Perl language were developed.A macromolecular model of coal char with pore size distribution and various sodium compositions was constructed.The approach proposed in the present study is highly automatic and controllable,and easy to couple complex structures.Various sodium distributions were considered in the modelling of coal char.The constructed macromolecular 3D coal char model and molecular dynamics simulation are beneficial for further elucidating the migration behavior and microscopic reaction mechanisms of sodium.%针对表征高碱金属煤焦复杂物理化学结构特征的煤焦大分子三维(3D)模型的建模问题,以高分辨率投射电子显微镜(HRTEM)图像数据作为高碱金属煤焦分子模型的基本微观结构信息来源,提出了一种快速耦合堆垛和孔径分布的高碱金属煤焦大分子建模方法.基于Perl语言开发了相应的建模自编程序Fringe3D和Vol3D,实现了构建具有特定孔径分布和多种赋存形态Na分布的煤焦大分子模型.提出的煤焦大分子3D建模方法具有建模快速、可控性强和方便耦合复杂结构特征等特点,在高碱金属煤焦分子建模过程中考虑了不同赋存形态Na的分布.通过构建的具有特定碱金属分布的煤焦分子3D模型和分子反应动力学模拟,能够深入揭示煤焦热反应过程中Na迁移规律与微观反应机理.