MOLECULAR-DYNAMICS SIMULATIONS OF HYDROCARBON CHAINS

Molecular dynamics methods are used to study the conformation of single model hydrocarbon chains in a monatomic Lennard-Jones fluid of methylene segments. Simulations of 7, 9, 11, 13, 15, 17, and 21 segment chains were made with 100-500 spheres. The forces of the skeletal chains involve intramolecular effects of bond vibration, angle bending, and rotation among quartets of adjacent segments. The average trans fraction of the hydrocarbon chains shows no significant effect of chain length, and the end-to-end distance and radius of gyration vary linearly with chain length. © 1990 American Institute of Physics.