Computer modeling of theoretical structures of monoacid triglyceride α‐forms in various subcell arrangements

Abstract

Abstract Six theoretical triarachidin space‐filling α‐form structures were examined using a computer modeling technique that simulated restricted oscillations of carbon zigzag planes in synchronous and nonsynchronous modes. Intermolecular minimization procedures determined best‐fit positions around a centralized molecule, which enabled calculation of total lattice energy values for nine different hexagonal subcell arrangements. Subcell arrangement had a greater effect on the energy of the system than did the configuration of the triglyceride. The analysis thus far indicates several equally preferred structure‐sub cell arrangement combinations for triglyceride α‐forms rather than a single crystalline entity.