Journal of Physical Chemistry, Vol.99, No.25, 10267-10271, 1995
Molecular Modeling of Poly-Alpha-Olefin Synthetic Oils
Conformational analysis was carried out for three different oligomers of a l-alkene used to model poly-alpha-olefin synthetic oils. Minimum-energy geometries and energy differences of the oligomers were investigated, and the bona lengths and dihedral angles were compared with calculations for similar molecules. As the degree of oligomerization increases, the steric effects have a greater influence on the core structure of the oligomer. Some correlations found between the structure of the oligomers and the lubricity are discussed.
Keywords:TORSIONAL POTENTIAL FUNCTION;FORCE-FIELD;NORMAL-BUTANE;1;2-DISUBSTITUTED ETHANES;CONFORMATIONAL-ANALYSIS;ELECTRONIC-STRUCTURE;INTERNAL-ROTATION;ORGANIC COMPOUNDS;ORBITAL THEORY;HYDROCARBONS