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
The potential calculation and some applications
TL;DR: A potential calculation from given source distribution, including direct and iterative methods, error analysis, convergence, computer programs and applications in plasma physics, can be found in this article, where the authors present a detailed discussion.
Journal ArticleDOI
Conjugated polyelectrolytes: synthesis, photophysics, and applications.
TL;DR: The evolution of CPE structures from simple polymers to complex materials is described, numerous photophysical aspects, including amplified quenching in macromolecules and aggregates are described, and how the physical and electronic properties lead to useful applications in devices are illustrated.
Journal ArticleDOI
Remarks on polyelectrolyte conformation
TL;DR: In this paper, the conformations of linear polyions assuming that the corresponding uncharged chain is flexible and electrostatic forces dominate the monomer-monomer interactions are discussed, and no salt is added.
Journal ArticleDOI
Resolving the hydrogen bond dynamics conundrum
TL;DR: In this article, the authors used molecular dynamics simulation to calculate different probability densities that govern the time evolution of the formation and rupture of hydrogen bonds, and provided analytical connections between these functions.
Journal ArticleDOI
Molecular dynamics of liquid n-butane near its boiling point
TL;DR: The self-diffusion coefficient of n-butane is approximately 6.0 × 10−5 cm2/s and the corresponding velocity autocorrelation function displays practically no cage effect, differing markedly from argon and other simple fluids.