Influence of attractions on the static and dynamic properties of simulated single and multichain systems

Journal Article · Sat Oct 01 00:00:00 EDT 1983 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.446202· OSTI ID:5835439

Bishop, M; Kalos, M H; Frisch, H L

The influence of the attractive portion of the Lennard-Jones potential on the statics and dynamics of both single chain and multichain systems is investigated by reptation and molecular dynamics simulations. There is no significant effect at a reduced temperature of 10.0. At a temperature of 1.7 the single chain and multichain system at low densities (0.1) indicate that the attractions cause both the chains to be significantly more compact and a slowing of the time autocorrelation functions of the square of the end-to-end distance and radius of gyration. At a moderate density of 0.5, the attractions have almost no effect on the static structure, but they still influence the dynamic properties.

• Research Organization: Courant Institute of Mathematical Sciences, New York, New York 10012
• OSTI ID: 5835439
• Journal Information: J. Chem. Phys.; (United States), Vol. 79:7
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
POLYMERS
MOLECULAR MODELS
COMPUTERIZED SIMULATION
LENNARD-JONES POTENTIAL
MATHEMATICAL MODELS
POTENTIALS
SIMULATION
360402* - Polymers & Plastics- Structure & Phase Studies- (-1987)