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240318s2024 xx |||||o 00| ||eng c |
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|a 10.1021/acs.langmuir.3c03640
|2 doi
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|a pubmed24n1597.xml
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|a eng
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| 100 |
1 |
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|a Mantha, Sriteja
|e verfasserin
|4 aut
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| 245 |
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|a Adsorption Isotherm and Mechanism of Ca2+ Binding to Polyelectrolyte
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|c 2024
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|a Text
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Revised 11.11.2024
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a Polyelectrolytes, such as poly(acrylic acid) (PAA), can effectively mitigate CaCO3 scale formation. Despite their success as antiscalants, the underlying mechanism of binding of Ca2+ to polyelectrolyte chains remains unresolved. Through all-atom molecular dynamics simulations, we constructed an adsorption isotherm of Ca2+ binding to sodium polyacrylate (NaPAA) and investigated the associated binding mechanism. We find that the number of calcium ions adsorbed [Ca2+]ads to the polymer saturates at moderately high concentrations of free calcium ions [Ca2+]aq in the solution. This saturation value is intricately connected with the binding modes accessible to Ca2+ ions when they bind to the polyelectrolyte chain. We identify two dominant binding modes: the first involves binding to at most two carboxylate oxygens on a polyacrylate chain, and the second, termed the high binding mode, involves binding to four or more carboxylate oxygens. As the concentration of free calcium ions [Ca2+]aq increases from low to moderate levels, the polyelectrolyte chain undergoes a conformational transition from an extended coil to a hairpin-like structure, enhancing the accessibility to the high binding mode. At moderate concentrations of [Ca2+]aq, the high binding mode accounts for at least one-third of all binding events. The chain's conformational change and its consequent access to the high binding mode are found to increase the overall Ca2+ ion binding capacity of the polyelectrolyte chain
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|a Journal Article
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1 |
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|a Glisman, Alec
|e verfasserin
|4 aut
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|a Yu, Decai
|e verfasserin
|4 aut
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| 700 |
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|a Wasserman, Eric P
|e verfasserin
|4 aut
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|a Backer, Scott
|e verfasserin
|4 aut
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| 700 |
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|a Wang, Zhen-Gang
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Langmuir : the ACS journal of surfaces and colloids
|d 1999
|g 40(2024), 12 vom: 26. März, Seite 6212-6219
|w (DE-627)NLM098181009
|x 1520-5827
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| 773 |
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|g volume:40
|g year:2024
|g number:12
|g day:26
|g month:03
|g pages:6212-6219
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| 856 |
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|u http://dx.doi.org/10.1021/acs.langmuir.3c03640
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