Comparison of various models to describe the charge−pH dependence of Poly(acrylic acid)

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Fältnamn	Indikatorer	Metadata
000		03937naa a2200337 4500
001		oai:DiVA.org:umu-46391
003		SwePub
008		110831s2011 \| \|\|\|\|\|\|\|\|\|\|\|000 \|\|eng\|
024	7	a https://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-463912 URI
024	7	a https://doi.org/10.1021/je101253q2 DOI
040		a (SwePub)umu
041		a engb eng
042		9 SwePub
072	7	a ref2 swepub-contenttype
072	7	a art2 swepub-publicationtype
100	1	a Lützenkirchen, Johannesu Institut fr Nukleare Entsorgung, Forschungszentrum Karlsruhe, Postfach 3640, 76021 Karlsruhe, Germany4 aut
245	1 0	a Comparison of various models to describe the charge−pH dependence of Poly(acrylic acid)
264		c 2011-03-15
264	1	b American Chemical Society,c 2011
338		a print2 rdacarrier
500		a Publication Date (Web): March 15, 2011
520		a The charge of poly(acrylic acid) (PAA) in dilute aqueous solutions depends on pH and ionic strength. We report new experimental data and test various models to describe the deprotonation of PAA in three different NaCl concentrations. A simple surface complexation approach is found to be very successful: the constant capacitance model requires one pKa value and one capacitance for excellent fits to the data, with both parameters depending on ionic strength. The use of a self-consistent set of diffuse double layer parameters with one pKa for flat, spherical, and cylindrical geometry does not result in a satisfactory description of the data, and a number of adjustments to that model were tested to improve the fit. The basic Stern model (BSM) was tested with both plate and cylinder geometry. The cylinder geometry along with strong electrolyte binding was found to be superior to a similar approach involving weak electrolyte binding both in terms of goodness of fit and self-consistency of the parameters. The third approach, the non-ideal competitive consistent adsorption-Donnan (NICCA-Donnan) model, involving one functional group, allows an excellent description of the experimental data. Finally, the polyacid chain was modeled using a mechanistically more realistic self-consistent field (SCF) approach, which allows for radially inhomogeneous distributions of the charges and radial variations in the polymer density and electrostatic potential, while the functional groups can be in protonated, deprotonated, or complexed states. One functional group was insufficient for a satisfactory description of the data. With two segments (one monoprotic, the other diprotic) a reasonable description of the data, including the ionic strength dependence, is achieved, and the tendency of the size of the macro-ion with pH and ionic strength is as expected. This model has the fewest adjustable parameters and is considered the most realistic and comprehensive among the models tested.
650	7	a NATURVETENSKAPx Kemi0 (SwePub)1042 hsv//swe
650	7	a NATURAL SCIENCESx Chemical Sciences0 (SwePub)1042 hsv//eng
700	1	a van Male, Janu Culgi B.V., P.O. Box 252, 2300 AG Leiden, The Netherlands,Laboratory of Physical Chemistry and Colloid Science, Wageningen University, P.O. Box 8038, 6700 EK Wageningen, The Netherlands4 aut
700	1	a Leermakers, Fransu Laboratory of Physical Chemistry and Colloid Science, Wageningen University, P.O. Box 8038, 6700 EK Wageningen, The Netherlands4 aut
700	1	a Sjöberg, Staffan,d 1944-u Umeå universitet,Kemiska institutionen4 aut0 (Swepub:umu)stsj0002
710	2	a Institut fr Nukleare Entsorgung, Forschungszentrum Karlsruhe, Postfach 3640, 76021 Karlsruhe, Germanyb Culgi B.V., P.O. Box 252, 2300 AG Leiden, The Netherlands4 org
773	0	t Journal of Chemical and Engineering Datad : American Chemical Societyg 56:4, s. 1602-1612q 56:4<1602-1612x 0021-9568x 1520-5134
856	4 8	u https://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-46391
856	4 8	u https://doi.org/10.1021/je101253q

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