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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 5, Number 4
April 20, 1984 

Temperature Effect on the Configurational Properties of an n-Decane Chain in Solution
In Joon Oh, Taikyue Ree
Equilibrium and dynamical behaviors of an n-alkane poymer (decane) in solution have been investigated by a molecuar dynamics simulation method. The polymer is assumed to be a chain of elements (CH2) interconnected by bonds having a fixed bond length and bond angle, but each bond of the polymer is allowed to execute hindered internal rotation. The calculation explicitly considers the molecular nature of solvent by including the intermolecular interactions between slovent-solvlent molecules and chain element-solvent molecule. We present the results of calculations on (1) equilibrium properties (the solvent molecule-chain element pair correlation function, chain element-chain element pair correlation function, the mean square end-to-end distance and the mean square radius of gyration of the polymer) and (2) dynamic properties (four different autocorrelation functions, namely, the autocorrelation functions for the end-to-end distance and the radius of gyration, and the velocity autocorrelation functions for the center of mass and the end point of the chain). We found that the physical properties of the polymer chain depends sensitively on temperature. Comparison of the present work with other authors' results is also presented.
162 - 167
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