Simulation of polyelectrolytes and charged colloids in solution
- Sandia National Lab., Albuquerque, NM (United States)
Our recent molecular dynamics simulations of flexible, strong polyelectrolytes in solution have revealed a chain structure fundamentally different from the present theoretical ideas. These simulations explicitly treat the counterions and salt ions including the long-range Coulomb interactions. The full density range from dilute to semidilute is covered. The calculated osmotic pressure and structure factor data agree excellently with experimental measurements. The chain structure while much elongated in comparison to neutral chains is never rodlike. Counterion condensation is explicitly observed and found to alter the chain structure. In addition, we will discuss Monte Carlo simulations of highly charged spherical macroions (e.g. micelles, colloids) and local density functional theory calculations of the counterion distribution and the macroion effective interaction. By fixing the structure of the charged macroion, it is simpler to investigate the nature of the macroion-macroion interaction.
- OSTI ID:
- 538965
- Report Number(s):
- CONF-960807--
- Country of Publication:
- United States
- Language:
- English