Abstract

The interaction of various classes of organic compounds with the surface of Kuznetsk Basin gas coals is studied. The interaction of organic molecules with the coal surface is analyzed on the basis of chemical, physicochemical, and quantum chemical characteristics. Analysis of the chemical and structural composition coal from the Kirov mine and also the quantum chemical characteristics of compounds simulating the structure of the coal’s organic mass indicates that electrophilic adsorption centers are present on the coal surface. These centers are formed by redistribution of the electron density to the more electronegative oxygen atoms. The hydration of the coal surface is due to adsorption of water molecules on electrophilic centers of the coal’s organic mass. It is established that compounds more nucleophilic than water molecules may be effective flotation agents. By analysis of the quantum chemical characteristics of organic compounds, their ability to render surfaces hydrophobic, and also their adsorption and flotation properties, a correlation is established between the electronegativity of the compounds and the physicochemical characteristics of the coal surface.

中文翻译：

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煤浮选中有机化合物的有效性：一种量子化学方法

摘要

研究了各类有机化合物与库兹涅茨克盆地瓦斯煤表面的相互作用。基于化学、物理化学和量子化学特征分析有机分子与煤表面的相互作用。对来自基洛夫矿的煤的化学和结构组成分析以及模拟煤有机体结构的化合物的量子化学特征表明，煤表面存在亲电吸附中心。这些中心是通过将电子密度重新分布到电负性更高的氧原子上而形成的。煤表面的水合作用是由于水分子吸附在煤有机物质的亲电中心上。已确定比水分子更亲核的化合物可能是有效的浮选剂。通过分析有机化合物的量子化学特性、它们使表面疏水的能力以及它们的吸附和浮选特性，建立了化合物的电负性与煤表面的物理化学特性之间的相关性。