THE STRUCTURE AND PROPERTIES OF FRAGMENTS OF COAL ORGANIC MATTER

O.N. Fedyaeva; Yu.F. Patrakov

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THE STRUCTURE AND PROPERTIES OF FRAGMENTS OF COAL ORGANIC MATTER

机译：煤有机物碎片的结构和性质

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Based on the data on the distribution of oxygen, nitrogen and sulfur atoms over functional groups, the degree of aromaticity and on the condensation of carbon atoms, the authors used a computer program of molecular modelling to construct "averaged" models of repeat units of macromolecules of vitrinites of coals of the metamorphism series. The model structures were geometrically optimized through the minimization of their conformational energy. The reflectance index, true density and the size of pores and aromatic clusters calculated for the model structures of coal vitrinites are in agreement with the experimental values.

机译：基于有关氧，氮和硫原子在官能团上的分布，芳香度和碳原子缩合的数据，作者使用分子模型计算机程序构建了大分子重复单元的“平均”模型变质系列煤的镜质岩的形成。通过最小化其构象能量对模型结构进行几何优化。计算得到的钙质镜质体模型结构的反射指数，真实密度以及孔和芳族簇的大小与实验值一致。

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来源
《Solid Fuel Chemistry》 |2004年第5期|p.21-27|共7页
作者
O.N. Fedyaeva; Yu.F. Patrakov;
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作者单位

Institute of Coal and Coal Chemistry (Siberian Division of Russian Academy of Sciences);

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正文语种 eng
中图分类燃料化学工业（总论）;
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THE STRUCTURE AND PROPERTIES OF FRAGMENTS OF COAL ORGANIC MATTER

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