Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 21, Issue 42, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/21/42/424113
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Funding
- National Science Foundation
- Princeton Center for Complex Materials [DMR 0819860]
- US Department of Energy, Office of Basic Energy Sciences
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [819860] Funding Source: National Science Foundation
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Ionization curves of weak polyelectrolytes were obtained as a function of the charge coupling strength from Monte Carlo simulations. In contrast to many earlier studies, the present work treats counterions explicitly, thus allowing the investigation of charge correlation effects at strong couplings. For conditions representing typical weak polyelectrolytes in water near room temperature, ionization is suppressed because of interactions between nearby dissociated groups, as also seen in prior work. A novel finding here is that, for stronger couplings, relevant for non-aqueous environments in the absence of added salt, the opposite behavior is observed-ionization is enhanced relative to the behavior of the isolated groups due to ion-counterion correlation effects. The fraction of dissociated groups as a function of position along the chain also behaves non-monotonically. Dissociation is highest near the ends of the chains for aqueous polyelectrolytes and highest at the chain middle segments for non-aqueous environments. At intermediate coupling strengths, dissociable groups appear to behave in a nearly ideal fashion, even though chain dimensions still show strong expansion effects due to ionization. These findings provide physical insights on the impact of competition between acid/base chemical equilibrium and electrostatic attractions in ionizable systems.
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