大分子结构模型进行结构优化和退火动力学模拟研究,桥键,脂肪键等化学键发生了明显的扭转,分子内芳香片层之间的π—π相互作用使相邻芳香片层之间趋于近似平行排列;总势能由2121.14 kJ/mol下降到1255.85 kJ/mol,其中键伸缩能及范德华能占主导地位.将18个青东煤大分子模型构建成聚集态结构模型.经过分子力学和分子动力...
Its molecular formula was C142 H128 N2 O3, and its molecular weight was 1 910.60.The aromatic structural units in the macromolecular structure of coal sample included 2 benzene rings, 2 naphthalene and 4 anthracene. The heteroatoms in the molecular structure of coal were in the form of 2 ...