화학공학소재연구정보센터
Industrial & Engineering Chemistry Research, Vol.50, No.22, 12774-12783, 2011
Graph-Based Method for the Automated Calculation of Thermochemical Properties of Components and Intermediate Species in the Hydroprocessing of Light Oil Fractions
A method based on graph theory has been formulated estimate some-key thermochemical properties Commonly utilized in modeling acid-catalyzed transformations of hydrocarbons at the elementary level. Presently, modeling techniques for these transformations frequently convey the computer aided generation of reaction networks involving a very large number of molecules and intermediate species such as carbenium ions. Although quantum mechanical calculations have been widely Used to estimate thermodynamic properties of carbenium ions accurately, the Current performance of Such techniques is yet insufficient for very large sets of species The proposed method handles this problem by simply analyzing the connectivity of the carbon atoms within a molecule, which is less demanding from a computational point of view. Thus, it is possible to obtain information presents a set of rifles for calculating the symmetry numbers of hydrocarbons with up to 2 rings, and Benson-like structural contribution groups for estimating the enthalpy of carbenium ions.