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A structural model of the organic matter of Barzas liptobiolith coal

机译:Barzas liptobiolith煤的有机质结构模型

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摘要

The average structure of organic substances contained in Barzas coal has been constructed by means of a commercial molecular modelling package on the basis of kinetic investigations and structural group analysis of high-molecular products obtained by the process of coal non-isothermal liquefaction in a proton-donor solvent. This model structure has been optimized geometrically by minimization of its conformational energy. The established model structure corresponds to the mean formula C_(727)H_(790)N_2S_4O_(36) and to a molecular weight of 10,260 g/mol (amu).
机译:巴尔扎斯煤中所含有机物的平均结构是通过商业化的分子建模软件包,在动力学研究和质子-煤质非等温液化过程中获得的高分子产物的结构基团分析的基础上构建的。供体溶剂。通过最小化其构象能量在几何上优化了该模型结构。建立的模型结构对应于平均分子式C_(727)H_(790)N_2S_4O_(36)且分子量为10,260 g / mol(amu)。

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