Journal ArticleDOI
Structure and dynamics of atactic Na+-poly(acrylic) acid (PAA) polyelectrolyte in aqueous solution in dilute, semi-dilute and concentrated regimes
TLDR
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
Citations
More filters
Journal ArticleDOI
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
More filters
Journal ArticleDOI
Origin of the Difference in Structural Behavior of Poly(acrylic acid) and Poly(methacrylic acid) in Aqueous Solution Discerned by Explicit-Solvent Explicit-Ion MD Simulations
TL;DR: In this article, the conformational and hydration behavior of poly(acrylic acid) and poly(methacrylic acids) in dilute aqueous solution, as a function of charge density, is studied using two different sets of force field parameters: FF-1 and FF-2.
Book ChapterDOI
Structure and properties of partially neutralized poly(acrylic acid) gels
TL;DR: In this article, the effect of the charge density on the polymer chains of polyacrylic acid gels was investigated using small-angle neutron scattering, and the structure factor was found to have a peak at a finite wavevector q *.
Journal ArticleDOI
Molecular dynamics simulation of confined fluids in isosurface-isothermal-isobaric ensemble.
TL;DR: The results show that spherical Lennard-Jones particles and water form layered structures parallel to the confining surfaces with enhanced layering with increasing pressure, while consistent with other methods.
Journal ArticleDOI
Radius of gyration of a polyion in salt free polyelectrolyte solutions measured by S. A. N. S.
TL;DR: In this paper, the radius of gyration of a polyion in salt free semi-dilute polyelectrolyte solutions is measured by using neutron scattering to extract the form factor of a single polyelectron chain from the total correlation function by using a specific labeling associated with an extrapolation method.
Journal ArticleDOI
Conformational Properties and Static Structure Factor of Polyelectrolyte Solutions
TL;DR: In this article, a theory for the conformational properties and static structure factor of polyelectrolyte solutions is presented, which predicts that chain collapse occurs at concentrations much smaller than the overlap threshold concentration.