Available off-lattice force fields were utilized for n-alkanes on a finely grained lattice. The liquid-vapor coexistence curve, the distribution of torsional angles, and the intermolecular pair distribution function, g(r), were calculated for chains N ≤ 100. The fine-grained approaches quantitatively reproduced the off-lattice behavior for chain lengths simulated to date. First phase diagrams for chains of N=100 were established. Finally, the minimum ζ values necessary to reproduce the off-lattice behavior of atomic and polymeric fluids were derived.
All Science Journal Classification (ASJC) codes
- Organic Chemistry
- Polymers and Plastics
- Inorganic Chemistry
- Materials Chemistry