Statics and dynamics of the freely jointed polymer chain with Lennard-Jones interaction

Journal Article · Tue Jan 15 00:00:00 EST 1980 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.439242· OSTI ID:6197102

Baumgartner, A

The Monte Carlo method is used to investigate the various thermodynamic states of a single polymer. Avoiding the geometrical restrictions of lattice polymers the freely jointed chain first proposed by Kuhn is considered. This model assumed a chain molecule as a linear succession of bonds of fixed length with uncorrelated orientations. The model and the Monte Carlo technique are described and the means for estimating the quantities of interest are outlined. The reliability of these estimates is discussed. The Monte Carlo results are presented in 3 subsections, concerning the calculation of the theta temperature, the static properties, and the dynamics. 52 references.

• OSTI ID: 6197102
• Journal Information: J. Chem. Phys.; (United States), Vol. 72:2
• Country of Publication: United States
• Language: English

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02 PETROLEUM
37 INORGANIC
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PHYSICAL AND ANALYTICAL CHEMISTRY
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DYNAMICS
THERMODYNAMIC PROPERTIES
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HYDRODYNAMICS
LENNARD-JONES POTENTIAL
MICROEMULSIONS
MOLECULAR STRUCTURE
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