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| - Molecular Dynamics Simulations of Polyelectrolyte Solutions: OsmoticCoefficient and Counterion Condensation
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| - Osmotic coefficients and counterion distribution functions of rodlike and flexible polyelectrolyte chains have been studied using molecular dynamics simulations of multichain systems with explicitcounterions in salt-free solutions. Using the counterion density profile, we have verified different regimesin the phase diagram of rodlike and flexible chains predicted by the two-zone model of Deshkovski et al.The agreement between our simulation results and predictions of the two-zone model is reasonably goodfor weakly charged rodlike chains. However, for flexible chains our results for the distance dependenceof the counterion density profile in different regions of the phase diagram are only in qualitative agreementwith the predictions of the two-zone model. The osmotic coefficient changes nonmonotonically with polymerconcentration, in agreement with predictions of the two-zone model. The osmotic coefficient decreaseswith increasing polymer concentration in dilute solutions of both rodlike and flexible polyelectrolytes. Insemidilute solutions of flexible chains the osmotic coefficient is an increasing function of polymerconcentration. We have found that position of the minimum in the osmotic coefficient is close to theoverlap concentration.
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