Abstract—

A comparative study of adsorption of isomeric alkylbenzenes, alkylphenols, and alkanes on carbon sorbents from a gas and a liquid phase using an extended variant of molecular statistics calculations is carried out. In simulation, conformational non-rigidity of molecules is taken into account. This method is shown to satisfactorily estimate proportions between the adsorption characteristics for isomers of hydrocarbons adsorbed on graphitized thermal carbon black from a gas phase. In the case of adsorption from a liquid phase on porous graphitized carbon, additionally, the effect of a solvent and polarizability of the sorbent surface by charged sites of a sorbate molecule are considered. It is demonstrated that, for correct prediction of the ratio between the Henry constants for adsorption of isomers of alkylphenols and alkylbenzenes from solutions, it is necessary to consider both these factors.

中文翻译：

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气体和液体中碳异构体吸附异构体分子的比较研究

摘要—

使用分子统计计算的扩展形式，对气相和液相碳吸附剂上异构烷基苯，烷基苯酚和烷烃的吸附进行了比较研究。在模拟中，考虑了分子的构象非刚性。结果表明，该方法可以令人满意地估算从气相吸附在石墨化热炭黑上的碳氢化合物异构体的吸附特性之间的比例。另外，在从液相吸附到多孔石墨化碳上的情况下，还考虑了溶剂的影响以及吸附剂分子的带电部位对吸附剂表面的极化性。为了正确预测从溶液中吸附烷基酚和烷基苯的异构体的亨利常数之间的比率，证明了这一点，