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.