We have calculated the structures, the heats of hydrogenation and the resonance energies of benzene isomers. All structures and energies were calculated by using the MMX force fields. Using PC model, the calculated structure parameters of benzene's 8 isomers are generally in good agreements with the experimental data. The heats of hydrogenation and resonance energy of benzene isomers are parallel to those experimental data and need a. systematic adjustment of 4.5 kJ/mol.

This diploma thesis is a study of the potential of heat transfer enhancement in the process of hydrogenation refining of oil. The simulation of the process and the heat-hydraulic analysis of the heat exchanger network are performed using the software tools. Based on the obtained results and the results of the optimization study, a new heat exchanger is placed in the process and its parameters are subject to further calculations. The aim is to study the possibilities of heat transfer enhancement for the newly used heat exchanger and to discuss aspects connected with the use of selected software.