Role of attractive force on the behavior of a polymer chain in solution
The behavior of a polymer chain in solution by the molecular dynamics (MD) technique is discussed. The interaction potentials for solvent-solvent (SS), chain-solvent (CS), and chain-chain (CC) particles were chosen to be an exp-6 potential form, with a provision that the CC potential acts only between nonnearest-neighbor particle pairs. The effect of the attractive interactions on the physical properties of the polymer was investigated by comparing the results based on the exp-6 potentials with those based on a shifted exp-6 potential which includes only the repulsive part of the exp-6 potential. This work includes the calculations on the equilibrium quantities such as the SS, CS, and CC pair correlation functions, the mean square end-to-end distance, the mean square radius of gyration, and the eigenvalues of the moment of inertia tensor as well as the dynamic properties such as the autocorrelation functions for the mean square end-to-end distance and the mean square radius of gyration. 29 references.
- OSTI ID:
- 5766765
- Journal Information:
- J. Phys. Chem.; (United States), Vol. 87:15
- Country of Publication:
- United States
- Language:
- English
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