Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Molecular Dynamic Study of a Polymeric Solution (I). Chain-Length Effect

  • Lee Young Seek (Korea Advanced Institute of Science and Technology) ;
  • Ree Taikyue (Korea Advanced Institute of Science and Technology)
  • Published : 1982.06.30
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Abstract

Dynamic and equilibrium structures of a polymer chain immersed in solvent molecules have been investigated by a molecular dynamic method. The calculation employs the Lennard-Jones potential function to represent the interactions between two solvent molecules (SS) and between a constituent particle (monomer unit) of the polymer chain and a solvent molecule (CS) as well as between two non-nearest neighbor constituent particles of the polymer chain (CC), while the chemical bond for nearest neighbor constituent particles was chosen to follow a harmonic oscillator potential law. The correlation function for the SS, CS and CC pairs, the end-to-end distance square and the radius of gyration square were calculated by varying the chain length (= 5, 10, 15, 20). The computed end-to-end distance square and the radius of gyration square were found to be in a fairly good agreement with the corresponding results from the random-flight model. Unlike earlier works, the present simulation rsesult shows that the autocorrelation function of radius of gyration square decays slower than that of the end-to-end distance square.

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