Size and pH effect on electrical and conformational behavior of poly(acrylic acid): Simulation and experiment

Laguecir, Abohachem; Ulrich, Serge; Labille, Jérôme; Fatin‐Rouge, Nicolas; Stoll, Serge; Buffle, Jacques

doi:10.1016/j.eurpolymj.2005.11.023

Cited by 154 publications

(198 citation statements)

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“…43 A good correlation between simulated and experimental titration curves was obtained for a large range of R values when the electrostatic interactions are dominant. In this study, we extend our previous MC simulations with long-range Coulomb potential in the grand canonical ensemble to gain insight into the influence of the explicit description of ions (counterions and salt particles), monomer radius, and presence of divalent and trivalent explicit cations on the titration curves of weak polyelectrolyte chains.…”

Section: Introductionmentioning

confidence: 88%

“…The main tendencies of weak polyelectolytes are the regular increase in R with pH and ΔpK with R, thus supporting observed experimental data and theoretical predictions. [40][41][42][43] The influence of parameters such as the Debye length, charge spacing, and charge distribution on the chains, salt, and monomer concentration have been systematically investigated. When salt is added, the Debye length decreases.…”

Section: Introductionmentioning

confidence: 99%

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Influence of Explicit Ions on Titration Curves and Conformations of Flexible Polyelectrolytes: A Monte Carlo Study

2010

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Acid/base and conformational properties of a weak polyelectrolyte chain surrounded by explicit ions (counterions and salt particles) are investigated using Monte Carlo simulations. The influence of the pH, monomer size, presence of explicit ions, salt particles, salt size, and valency on the polyelectrolyte titration process is systematically investigated. It is shown that the presence of explicit ions, the increase in pH and monomer sizes, and the decrease in salt radius are parameters that favor the monomer deprotonation processes hence affecting the global acid/base polyelectrolyte chain properties. The competition between attractive and repulsive, long-range and local electrostatic interactions leads to a heterogeneous distribution of charges and ions along the polyelectrolyte backbones. This subtle electrostatic competition leads to equilibrated chain conformations ranging from extended to globular conformations. A simple screening effect is achieved with monovalent salt resulting in a slight limitation of the formation of extended structures at high pH values. Focusing on trivalent salt, the local complexation of several chain monomers around each trivalent cation leads to the formation of collapsed structures. The decrease in the size of trivalent cations promotes the deprotonation process, in particular, when trivalent salt cations are smaller than the monomer size.

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Section: Introductionmentioning

confidence: 88%

Section: Introductionmentioning

confidence: 99%

Influence of Explicit Ions on Titration Curves and Conformations of Flexible Polyelectrolytes: A Monte Carlo Study

2010

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“…The number of repeating units of poly(acrylic acid) (PAA), poly(methacrylic acid) (PMAA), and poly(ethylene imine) (PEI) was 25, 25, and 30, respectively. After structural optimization in the same way for the calcite, 20 carboxylic acids and 3 primary amines were ionized according to the ionization degrees at pH 8: 0.8 for PAA and PMAA and 0.1 for PEI [23][24][25]. Specific functional groups in the polymer chains to be ionized were selected through random number generation using the RANDBETWEEN function of Microsoft Excel software.…”

Section: Methodsmentioning

confidence: 99%

Molecular Dynamics Simulation to Understand the Ability of Anionic Polymers to Alter the Morphology of Calcite

Choi

Kim

2017

International Journal of Polymer Science

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Molecular dynamics was utilized to investigate the ability of anionic macromolecules to drastically change the morphology of calcite in the presence of magnesium ions. Anionic poly(acrylic acid) and poly(methacrylic acid) were compared with cationic poly(ethylene imine) in their binding behavior on calcite (104) and (110) surfaces. Poly(acrylic acid) and poly(methacrylic acid) showed preferential binding on (110) with strong electrostatic attractions, whereas poly(ethylene imine) was only weakly attracted to (104). The extent of the charge imbalance on the surfaces appeared responsible for the current results, which originated from the deficient number of the coordinating oxygen atoms of carbonate around the surface calcium. The results of the current study were in accordance with the previous experimental observations, where the {hk0} surfaces of calcite were elongated under the coexistence of the anionic polymers and magnesium ions. These results could be generally utilized in the polymer-controlled crystallization with broad implications in the specific interactions with crystal surfaces.

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“…The pKa of PAA lies at about pH = 6 [32]. At pH equal to 5, PAA is expected to be protonated to a large extent and thus the polymer chains exhibit a relatively small hydrodynamic volume because of intramolecular H-bonding [32].…”

Section: Figurementioning

confidence: 99%

Poly(acrylic acid) with disulfide bond for the elaboration of pH-responsive brush surfaces

Camp¹,

Prez²,

Alem³

et al. 2010

European Polymer Journal

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We report on a new route for the facile preparation of pH-responsive tethered brushes on metallic surfaces, starting from poly(acrylic acid) (PAA) containing a disulfide (S-S) bond (PAA-S-S-PAA). First, atom transfer radical polymerization (ATRP) of 1-ethoxyethyl acrylate (EEA) with a disulfide containing initiator was performed to obtain the poly(EEA) precursor polymer (PEEA-S-S-PEEA). Deprotection of PEEA by a heating step resulted in the desired PAA-chains without any further purification. The brushes, obtained by the 'grafting to' of PAA-S-S-PAA onto gold, were then characterized by atomic force microscopy in water at various pH values. The results evidence a large collapsing/swelling capacity.

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Size and pH effect on electrical and conformational behavior of poly(acrylic acid): Simulation and experiment

Cited by 154 publications

References 20 publications

Influence of Explicit Ions on Titration Curves and Conformations of Flexible Polyelectrolytes: A Monte Carlo Study

Influence of Explicit Ions on Titration Curves and Conformations of Flexible Polyelectrolytes: A Monte Carlo Study

Molecular Dynamics Simulation to Understand the Ability of Anionic Polymers to Alter the Morphology of Calcite

Poly(acrylic acid) with disulfide bond for the elaboration of pH-responsive brush surfaces

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