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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 4, Number 5
BKCSDE 4(5)
May 20, 1983

Title	Molecular Dynamics Study of the Self-Diffusion Coefficient and Velocity Autocorrelation Function of a Polymer Molecule in Solution
Author	Hong Seok Kang, Young Seek Lee, Taikyue Ree
Keywords
Abstract	A molecular dynamic computer experiment was performed on a system of 108 particles composed of a single polymer chain and solvent molecules. The state considered was in the immediate neighborhood of the triple point of the system. The polymer itself is an analog of a freely jointed chain. The Lennard-Jones potential was used to represent the interactions between all particles except for that between the chain elements forming a bond in the polymer chain, for which the interaction was expressed by a harmonic potential. The self-diffusion coefficient and velocity autocorrelation function (VACF) of a polymer were calculated at various chain lengths Np, and various interaction strengths between solvent molecules and a polymer chain element. For self-diffusion coefficients D, the Einstein relation holds good; as chain length Np increases the D value decreases, and D also decreases as ε cs (the interaction parameter between the chain element and solvent molecules) incrcases. The relaxation time of velocity autocorrelation decreases as εcs increases, and it is constant for various chain lengths. The diffusion coefficients in various conditions reveal that our systems are in a free draining limit as is well known from the behavior of low molecular weight polymers, this also agrees with the Kirkwood-Riesman theory.
Page	223 - 227
Full Text	PDF

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