Simulation of the Adsorption of Polychlorinated Aromatic Hydrocarbons on Graphitized Thermal Carbon Black for Predicting Chromatographic Retention Values
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The adsorption of polychlorinated aromatic hydrocarbons on graphitized thermal carbon black was simulated by a molecular-statistical method. The results of calculations were compared with data on chromatographic retention under gas chromatography conditions. A version that took into account the conformational flexibility of molecules was used for polychlorinated biphenyls. Different computational chemistry methods (classical molecular dynamics and semiempirical quantum methods) for evaluating the internal energy of a molecule were considered. It was found that the use of a molecular-statistical method and the AM1 semiempirical method for estimating the internal energy of molecules makes it possible to correctly predict the order of elution of isomeric dichlorobiphenyls. It was demonstrated that this approach can be used to confirm the assignment of peaks in a chromatogram to particular isomers.
Keywords:gas chromatography adsorption polychlorinated biphenyls mathematical simulation
This work was supported by the Presidium of the Russian Academy of Sciences (fundamental research program no. 14-P “Fundamentals and New Efficient Methods of Chemical Analysis and Structural Characterization of Substances” for 2018–2020).
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