A Monte Carlo Study of Titrating Polyelectrolytes
نویسنده
چکیده
ii) a exible polymer with rigid bonds and iii) a exible polymer with exible bonds. The use of a very e cient pivot algorithm has made it possible to simulate very long chains, with up to several thousand titrating groups. The results have been compared to a mean eld approximation for a rigid rod and variational results emanating from a Flory type approach. It is found that the rigid rod mean eld model gives a qualitatively correct description for the apparent dissociation constant for all three models. At room temperature, the energy
منابع مشابه
Titrating Polyelectrolytes { Variational Calculations and Monte Carlo Simulations
Variational methods are used to calculate structural and thermodynamical properties of a titrating polyelectrolyte in a discrete representation. In the variational treatment, the Coulomb potentials are emulated by harmonic repulsive forces between all monomers; the force constants are used as variational parameters. The accuracy of the variational approach is tested against Monte Carlo data. Ex...
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