Journal ArticleDOI
Structure and dynamics of atactic Na+-poly(acrylic) acid (PAA) polyelectrolyte in aqueous solution in dilute, semi-dilute and concentrated regimes
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In this paper, structural and dynamic properties of aqueous solution of atactic poly(acrylic) acid in dilute, semi-dilute and concentrated regimes were studied by fully atomistic molecular dynamics simulati...Abstract:
Structural and dynamic properties of aqueous solution of atactic poly(acrylic) acid (PAA) in dilute, semi-dilute and concentrated regimes were studied by fully atomistic molecular dynamics simulati...read more
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Role of electrostatic interactions in charge regulation of weakly dissociating polyacids
Mohsen Ghasemi,Ronald G. Larson +1 more
TL;DR: In this paper, the authors investigate theoretically charge regulation of weakly dissociating polyacids by potentiometric titration of their aqueous solutions, by treating deprotonation and cation binding to the polyacid as reversible reactions in their model, the ionization constant of acid groups along the polyacid chain is adjusted from its intrinsic value by electrostatic correlations.
Journal ArticleDOI
Effect of Polymer Concentration on the Structure and Dynamics of Short Poly(N, N-dimethylaminoethyl methacrylate) in Aqueous Solution : A Combined Experimental and Molecular Dynamics Study
Dimitris G. Mintis,Marco Dompé,Marleen Kamperman,Vlasis G. Mavrantzas,Vlasis G. Mavrantzas,Vlasis G. Mavrantzas +5 more
TL;DR: It is observed that at low polymer concentrations PDMAEMA chains adopt a stiffer and slightly extended conformation due to excluded-volume effects and electrostatic repulsions within the polymer chains, as the polymer concentration increases above 20 wt %, and adopt more flexible conformations.
Posted Content
Diffusion and viscosity of non-entangled polyelectrolytes
TL;DR: In this paper, the authors reported self-diffusion and viscosity data for sodium polystyrene sulfonate (NaPSS) in semidilute salt-free aqueous solutions measured by pulsed field gradient NMR and rotational rheometry respectively.
Journal ArticleDOI
Factors Responsible for the Aggregation of Poly(vinyl alcohol) in Aqueous Solution as Revealed by Molecular Dynamics Simulations
TL;DR: Molecular dynamics simulations are used to study structure and dynamics of poly(vinyl alcohol) and water in aqueous solution as a function ofconcentration at different temperatures in the range 278.
References
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Journal ArticleDOI
Unusual behavior of atactic poly(methacrylic acid) in aqueous solutions monitored by wide-angle light scattering
TL;DR: Wide-angle light scattering studies were performed on the atactic poly(methacrylic acid), HPMA, in 0002 and 01 M HCl at 25 and 55 °C in a wide concentration range as mentioned in this paper.
Journal ArticleDOI
Tacticity effects on conformational structure and hydration of poly-(methacrylic acid) in aqueous solutions-a molecular dynamics simulation study
TL;DR: In this article, the influence of tacticity on chain dimensions, backbone and side-group conformational states and relaxation dynamics, intermolecular hydrogen bonding and its relaxation dynamics was investigated for 30 repeat unit poly(methacrylic acid) (PMA) as a function of the degree-of-neutralisation, f (i.e. charge density) [0, ǫa-PMA>ǫ s-PAMA].
Journal ArticleDOI
Hydration of simple carboxylic acids from infrared spectra of HDO and theoretical calculations.
TL;DR: V vibrational spectra of HDO isotopically diluted in H(2)O are applied to study the hydration of carboxylic acids in dilute aqueous solutions, using the difference spectra method for analysis and interpretation of the results.
Journal ArticleDOI
Interactions of sodium ions with polyelectrolytes of varying charge density
Paul Ander,Mahmoud Kardan +1 more
TL;DR: In this paper, a determination par mesure de la diffusion du traceur ion sodium sur les sels de sodium de polyacrylate, polystyrenecarboxylate, polyvinylsulfonate, and polystyrenesulfonates, en solution aqueuse contenant ou pas du chlorure de sodium
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Self-association behaviour of atactic polymethacrylic acid in aqueous solution investigated by atomistic molecular dynamics simulations
TL;DR: In this article, the self-association behavior of atactic poly(methacrylic acid) (a-PMA) in water was investigated by atomistic molecular dynamics simulations.