Master of Science (MS)
First Committee Member
Number of Pages
Molecular-dynamics simulations were carried out for linear, flexible polymers in a solvent environment. Both static and dynamic properties were calculated for polymer chains of 8, 16, 24, 32, and 40 monomers in length. The effects of solvent density on the diffusion coefficient, the average radius of gyration, and the average magnitude of the end-to-end distance vector of the polymer are studied. The same properties of loops or 'ring' polymers were studied by connecting the ends of the polymers together. We observed that the calculated properties scale with the number of monomers in a power-law form. The exponents of each quantity are sampled in our simulations. For long polymers, the diffusion coefficient for the open and ring polymers is found to be inversely proportional to the average radius of gyration. For shorter polymers, the ring structure plays a more prominent role in the diffusion process.
Dynamics; Molecular; Polymers; Simulation; Solvent
Condensed matter; Physics; Polymers; Polymerization; Chemistry
University of Nevada, Las Vegas
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Zukaitis, Anthony Jon, "Molecular-dynamics simulations of polymers in a solvent" (1998). UNLV Retrospective Theses & Dissertations. 864.