中低阶煤的分级变温热溶
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摘要
从分子水平上了解中低阶煤中有机质中可溶有机小分子、可溶有机大分子团簇的组成结构可以有的放矢地分离可溶有机小分子并“剪裁”可溶有机大分子团簇，实现中低阶煤中的有机质向低碳燃料和化学品的定向转化。本课题选用锡林浩特褐煤（XL）、霍林郭勒褐煤（HL）和准东次烟煤（ZSB）为研究对象，以丙酮或等体积的丙酮/二硫化碳混合溶剂为溶剂对煤样进行了较为彻底的常温萃取，然后以甲醇为溶剂对常温萃余物进行了分级变温热溶，研究了中低阶煤有机质中可溶有机小分子和大分子团簇的存在形态（包括芳环、桥键和侧链类型）及其在常温分级萃取和变温热溶过程中的溶出规律。选用（1S,2S）-1-（4-羟基-3-甲氧基苯基）-2-（2-甲氧基苯氧基）丙-1,3-二醇（1）、2-甲氧基-4-［（2-甲氧基苯氧基）甲基］苯酚（2）、丁酸苯酯和苯甲酸丙酯作为模型化合物（MC）进行了ReaxFF反应动力学计算，研究了中低阶煤的醇解机理。
对常温和分级热溶所得液体产物进行了GC/MS分析，得到了酚类（HBs）、酯类、酮类、醇类、芳烃类、甲氧基苯类（MBs）、烷烃类、烯烃类、含氮杂原子化合物（NCOCs）、含硫杂原子化合物（SCOCs）、醛类和其他化合物（OCs）族组分。
XL和HL甲醇热溶物（MSFs）中的优势组分为HBs，证明XL和HL大分子结构中存在大量的芳醚键（Ar-CH_2-O），并推测出褐煤大分子侧链存在CH_3(CH_2)_(22)COO和-(CH_2)_(19)CH_3前驱体结构。ZSB的热溶产物（TDPs）中芳酯和烷酸酯的含量较高，说明ZSB大分子结构中含有较多的Ar COO基团和R COO基团，后者同样以CH_3(CH_2)_(22)COO基团为主。在ZSB的分级变温热溶过程中观察到正构脂肪烃的爆发性溶出现象，但这些正构烷烃的来源不同于XL和HL，它们主要以游离态和嵌入态的形式存在于ZSB的大孔隙和交联结构中，而非醇解产物。
根据烷酸酯和芳酯在ZSB分级变温热溶过程中溶出的先后顺序推测存在-(CH_2)n-COO基团连接于ZSB大分子骨架的外侧，Ar (COO)n基团则连接于大分子骨架内侧，从而形成Ar-(COO)n-基团包裹于-(CH_2)n-COO基团的“胶囊”结构。
用非参数统计检验法证明空气（主要是氧气）对热溶物中各族组分的相对含量和分子量分布没影响。
ReaxFF反应动力学计算表明，β-O-4和α-O-4类型模型化合物醚键断裂反应为醇解的引发反应，而甲醇作为供氢溶剂参与反应，起到稳定自由基碎片的作用。上述计算结果与实验观测结果一致，并且ReaxFF反应动力学计算所得产物也能很好地与实验结果吻合。相对于MC2而言，MC1含有的较长碳链导致其醇解机理较为复杂，存在的多条反应路径涉及碳骨架重排、羟基重排和羟基消除反应等复杂的反应过程。
在MC2、丁酸苯酯和苯甲酸丙酯分别与甲醇的可能反应中，甲醇中的氧进攻模型化合物中与醚键相连的脂肪碳的反应所需活化能最低,其次是进攻羰基碳的反应。而甲醇甲基碳进攻羰基氧反应，由于生成的双自由基不稳定导致所需活化能最高，反应不易发生。
该论文有图82幅，表22个，参考文献239篇。
In order to study the small soluble organic molecules and the dissolved organicmacromolecule clusters in medium-and low-rank coals, Xilinhaote lignite (XL), Huolinguolelignite (HL) and Zhundong subbituminous (ZSB) were selected in this subject. After beingextracted with acetone or carbon disulfide-acetone mixed solvent at mild conditions, they werethen sequential thermal depolymerized with methanol.
The resulting products were analyzed with GC/MS. The results show that theGC/MS-detectable species can be classifed into hydroxybenzenes (HBs), esters, ketones,alcohols, arenes, methoxybenzene (MBs), alkanes, alkenes, nitrogen-containing organiccompounds (NCOCs), sulfur-containing organic compounds (SCOCs), aldehydes and othercompounds (OCs). These results suggest that XL is rich in Ar-CH_2-O,-(CH_2)_(19)CH_3andCH_3(CH_2)_(22)COO moieties, while ZSB is rich in Ar COO and R COO orCH_3(CH_2)_(22)COO moieties in their macromolecules. XL was depolymerized in supercriticalmethanol at310oC with or without air and the resulting products were investigated withnonparametric statistics. The p-value of nonparametric statistics demonstrates that the groupcomponents and relative molecular mass distribution of the products from supercriticalmethanolysis of XL without and with air are not significantly different.
In order to investigate the detailed methanolysis mechanisms for medium-and low-rankcoals, we used ReaxFF reactive force feld to perform a series of molecular dynamicssimulations (MDSs) on unimolecular model compound. Phenyl butyrate, propyl benzoate,(1S,2S)-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy) propane-1,3-diol (1) and2-methoxy-4-((2-methoxyphenoxy)methyl)phenol (2), were selected as representatives oflinkages in medium-and low-rank coals. The reaction products predicted by ReaxFF MDSs areconsistent with those from experimental results reported. For the MC1and MC2, theinitiation reaction observed in ReaxFF MDSs involving cleavage of the ether linkage andparticipation of methanol closely matches with the results observed from previously reportedexperiments. For the phenyl butyrate and propyl benzoate, the most favorable reaction pathwayis the attacking of oxygen atom of hydroxyl moiety in methanol on the carbon atom ofaliphatic ethers in MCs. However, the reaction pathway related to reaction between the carbonatom of methanol and the oxygen atom of carbonyl in MCs, leading to the formation ofbiradicals, is difficult to react.
对常温和分级热溶所得液体产物进行了GC/MS分析，得到了酚类（HBs）、酯类、酮类、醇类、芳烃类、甲氧基苯类（MBs）、烷烃类、烯烃类、含氮杂原子化合物（NCOCs）、含硫杂原子化合物（SCOCs）、醛类和其他化合物（OCs）族组分。
XL和HL甲醇热溶物（MSFs）中的优势组分为HBs，证明XL和HL大分子结构中存在大量的芳醚键（Ar-CH_2-O），并推测出褐煤大分子侧链存在CH_3(CH_2)_(22)COO和-(CH_2)_(19)CH_3前驱体结构。ZSB的热溶产物（TDPs）中芳酯和烷酸酯的含量较高，说明ZSB大分子结构中含有较多的Ar COO基团和R COO基团，后者同样以CH_3(CH_2)_(22)COO基团为主。在ZSB的分级变温热溶过程中观察到正构脂肪烃的爆发性溶出现象，但这些正构烷烃的来源不同于XL和HL，它们主要以游离态和嵌入态的形式存在于ZSB的大孔隙和交联结构中，而非醇解产物。
根据烷酸酯和芳酯在ZSB分级变温热溶过程中溶出的先后顺序推测存在-(CH_2)n-COO基团连接于ZSB大分子骨架的外侧，Ar (COO)n基团则连接于大分子骨架内侧，从而形成Ar-(COO)n-基团包裹于-(CH_2)n-COO基团的“胶囊”结构。
用非参数统计检验法证明空气（主要是氧气）对热溶物中各族组分的相对含量和分子量分布没影响。
ReaxFF反应动力学计算表明，β-O-4和α-O-4类型模型化合物醚键断裂反应为醇解的引发反应，而甲醇作为供氢溶剂参与反应，起到稳定自由基碎片的作用。上述计算结果与实验观测结果一致，并且ReaxFF反应动力学计算所得产物也能很好地与实验结果吻合。相对于MC2而言，MC1含有的较长碳链导致其醇解机理较为复杂，存在的多条反应路径涉及碳骨架重排、羟基重排和羟基消除反应等复杂的反应过程。
在MC2、丁酸苯酯和苯甲酸丙酯分别与甲醇的可能反应中，甲醇中的氧进攻模型化合物中与醚键相连的脂肪碳的反应所需活化能最低,其次是进攻羰基碳的反应。而甲醇甲基碳进攻羰基氧反应，由于生成的双自由基不稳定导致所需活化能最高，反应不易发生。
该论文有图82幅，表22个，参考文献239篇。
In order to study the small soluble organic molecules and the dissolved organicmacromolecule clusters in medium-and low-rank coals, Xilinhaote lignite (XL), Huolinguolelignite (HL) and Zhundong subbituminous (ZSB) were selected in this subject. After beingextracted with acetone or carbon disulfide-acetone mixed solvent at mild conditions, they werethen sequential thermal depolymerized with methanol.
The resulting products were analyzed with GC/MS. The results show that theGC/MS-detectable species can be classifed into hydroxybenzenes (HBs), esters, ketones,alcohols, arenes, methoxybenzene (MBs), alkanes, alkenes, nitrogen-containing organiccompounds (NCOCs), sulfur-containing organic compounds (SCOCs), aldehydes and othercompounds (OCs). These results suggest that XL is rich in Ar-CH_2-O,-(CH_2)_(19)CH_3andCH_3(CH_2)_(22)COO moieties, while ZSB is rich in Ar COO and R COO orCH_3(CH_2)_(22)COO moieties in their macromolecules. XL was depolymerized in supercriticalmethanol at310oC with or without air and the resulting products were investigated withnonparametric statistics. The p-value of nonparametric statistics demonstrates that the groupcomponents and relative molecular mass distribution of the products from supercriticalmethanolysis of XL without and with air are not significantly different.
In order to investigate the detailed methanolysis mechanisms for medium-and low-rankcoals, we used ReaxFF reactive force feld to perform a series of molecular dynamicssimulations (MDSs) on unimolecular model compound. Phenyl butyrate, propyl benzoate,(1S,2S)-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy) propane-1,3-diol (1) and2-methoxy-4-((2-methoxyphenoxy)methyl)phenol (2), were selected as representatives oflinkages in medium-and low-rank coals. The reaction products predicted by ReaxFF MDSs areconsistent with those from experimental results reported. For the MC1and MC2, theinitiation reaction observed in ReaxFF MDSs involving cleavage of the ether linkage andparticipation of methanol closely matches with the results observed from previously reportedexperiments. For the phenyl butyrate and propyl benzoate, the most favorable reaction pathwayis the attacking of oxygen atom of hydroxyl moiety in methanol on the carbon atom ofaliphatic ethers in MCs. However, the reaction pathway related to reaction between the carbonatom of methanol and the oxygen atom of carbonyl in MCs, leading to the formation ofbiradicals, is difficult to react.
引文
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