Computer Simulation of Solvent Swelling of Coal Molecules: Effect of Different Solvents
Computer Simulation of Solvent Swelling of Coal Molecules: Effect of Different Solvents
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DOI：
10.1021/ef990147f
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发表时间：
2000-01
期刊：
影响因子：
5.3
通讯作者：
T. Takanohashi;Kazuo T. Nakamura;Y. Terao;M. Iino
中科院分区：
文献类型：
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作者：
T. Takanohashi;Kazuo T. Nakamura;Y. Terao;M. Iino
我们使用一种分子力学/分子动力学计算方法来模拟从阿贡优质煤样上弗里波特烟煤提取得到的吡啶不溶（PI）组分的溶剂溶胀。研究了苯和环己烷对溶胀的影响，并与之前甲醇的结果进行了比较。将PI组分的一个模型结构置于一个周期性边界单元中。当溶剂分子被引入单元时，PI - 溶剂体系的势能降低，单元体积增大，直至达到能产生稳定结构的溶剂分子极限数量（苯为9个，环己烷为2个）。无论使用何种溶剂，静电相互作用对PI - 溶剂体系总能量降低的贡献都大于氢键和范德华相互作用。根据溶剂分子数量增加时重量增加的比率估算的溶胀率……
We used a molecular mechanics/molecular dynamics computational method to simulate solvent swelling of the pyridine-insoluble (PI) fraction obtained from extraction of Upper Freeport bituminous coal, an Argonne premium coal sample. The effects of benzene and cyclohexane on swelling were examined and compared with previous results for methanol. A model structure for the PI fraction was placed in a periodic boundary cell. As solvent molecules were introduced into the cell, the potential energy of the PI−solvent system decreased and the volume of the cell increased up to the limiting number of solvent molecules9 for benzene and 2 for cyclohexanethat could be added to produce stable structures. The contribution of the electrostatic interaction to the decrease in the total energy of the PI−solvent system was larger than those of the hydrogen bond and van der Waals interactions, regardless of the solvent used. Swelling ratios estimated from the ratio of the weight increase with the number of the solvent molecule...