Simulation Setup for the molecules of TC and BL
The Metropolis Monte Carlo (MMC) simulation was coded in Java to represent the molecular structures of triacontane (C30H62, TC), and behenyl lignocerate (C46H92O2, BL) in a crystalline state at a temperature of T = 300°K. Molecules were modeled as a chain of spheres along a zig-zag C-C-C backbone. Each sphere represented either an atom C or O, or a group of atoms, CH2, CH3, and OH, that followed experimentally observed properties of bond angle, tilt length, and size (Bunn, 1939). All spheres were assigned a radius of 1.5 Å. No distinction was made between CH2, CH3,which were called CHx.