The Monte-Carlo molecular modeling of non-rigid organic molecules for prediction their retention properties
The Monte-Carlo molecular modeling of adsorption of organic molecules on Graphitized Thermal Carbon Black (GTCB) is provided in this work. Only that conditions are considered, where Henry’s law is applicable. Modified GAFF (General Amber Force Field) force field and simplified model of molecule with rigid bond lengths and angles are used. Crowell’s approach for efficient calculation of potential energy of interactions between organic molecule and graphitic layer is applied. Good agreement with experiment is demonstrated for many organic molecules: alkanes (CH<sub>4</sub>-C<sub>12</sub>H<sub>26</sub>), chloroalkanes, alkylbenzenes, ethers. Satisfactory correlation between experimental and calculated data is achieved. New approach is compared with molecular statistical method, which is used to calculate characteristics of adsorption on GTCB. Advantage of this approach is shown. Influence of adsorption on graphitic surface at conformation of molecule is discussed. Possible effect of systematic error in experimental data is shown. All calculations are perfomed with self-written software.