On describing the equilibria in mixed solutions of polyelectrolytes and simple salts using the law of mass action

Hostnik, Gregor; Cerar, Janez

doi:10.1016/j.molliq.2016.09.122

Cited by 2 publications

(3 citation statements)

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“…During previous studies, we studied aqueous solutions of PTAA using various experimental methods, being focused to the counterion-specific effects in these solutions. 10,11,34,35,43 The experimentally determined degrees of bound alkali counterions agreed rather well 11,35 both with the degree of condensed counterions within the frame of Manning's condensation theory 44−46 and with the degree of electrostatically bound counterions as obtained from the cell model. 47−49 Contrary to alkali counterions, for which their binding seems to be nonspecific, taking that it can be satisfactorily described by the abovementioned electrostatic theories, a higher degree of binding than that predicted by the electrostatic theories has been observed 11 for TAA (and especially for tetrabutylammonium) counterions in the given system.…”

Section: ■ Results and Discussionsupporting

confidence: 63%

“…During previous studies, we studied aqueous solutions of PTAA using various experimental methods, being focused to the counterion-specific effects in these solutions. ,,,, …”

Section: Results and Discussionmentioning

confidence: 99%

“…These results of MD simulations contradict our previous experimental studies 11,35 showing that the degree of bound alkali counterions is practically the same for all these counterions and that this degree of bound alkali counterions is determined by electrostatic interactions. 43 The discussion about the possible reason for this discrepancy for the extent of ion binding will take place at the end of this subsection.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

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Specificity of Counterion Binding to a Conjugated Polyelectrolyte: A Combined Molecular Dynamics and NOESY Investigation

et al. 2020

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Poly(thiophen-3-ylacetic acid) (PTAA) is a representative of conjugated polyelectrolytes which are used in many optoelectronics devices. The performance of these devices is affected by the polymer conformation, which, among others, depends on the nature of the counterion. In this study, the binding of tetrabutylammonium counterions (TBA+) on PTAA was determined using a combination of nuclear Overhauser effect spectroscopy (NOESY) and molecular dynamics (MD) simulation. It was found that TBA+ ions specifically bind on the hydrophobic main chain of PTAA, while, according to MD simulations, alkali counterions predominantly bind in the vicinity of negatively charged carboxylic groups located on side chains. The MD trajectories were used to compute the relaxation matrices and the NOESY spectra. With the help of these latter calculations, the changes of intensities in experimental NOESY spectra upon binding of TBA+ ions to PTAA were interpreted.

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Section: ■ Results and Discussionsupporting

confidence: 63%

“…During previous studies, we studied aqueous solutions of PTAA using various experimental methods, being focused to the counterion-specific effects in these solutions. ,,,, …”

Section: Results and Discussionmentioning

confidence: 99%