Prediction of Thermochemical Properties of Long-Chain Alkanes Using Linear Regression: Application to Hydroisomerization.

Linear regression (LR) is used to predict thermochemical properties of alkanes at temperatures (0-1000) K to study chemical reaction equilibria inside zeolites. The thermochemical properties of C until C isomers reported by Scott are used as training data sets in the LR model which is used to predict these properties for alkanes longer than C isomers. Second-order groups are used as independent variables which account for the interactions between the neighboring groups of atoms.

Understanding shape selectivity effects of hydroisomerization using a reaction equilibrium model.

We study important aspects of shape selectivity effects of zeolites for hydroisomerization of linear alkanes, which produces a myriad of isomers, particularly for long chain hydrocarbons. To investigate the conditions for achieving an optimal yield of branched hydrocarbons, it is important to understand the role of chemical equilibrium in these reversible reactions. We conduct an extensive analysis of shape selectivity effects of different zeolites for the hydroisomerization of C7 and C8 isomers at chemical reaction equilibrium conditions.

Brønsted acid sites of zeolitic strength in amorphous silica-alumina.

The most acidic OH groups in silica-aluminas (zeolites, clays, amorphous silica-aluminas) can be made to react selectively with C(6)D(6) to give acidic OD groups; quantification by IR spectroscopy shows that differences in the overall Brønsted acidity of aluminosilicates are dominated by differences in the density of sites of similar acid strength.