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
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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
LINCS : A linear constraint solver for molecular simulations
TL;DR: Although the derivation of the algorithm is presented in terms of matrices, no matrix matrix multiplications are needed and only the nonzero matrix elements have to be stored, making the method useful for very large molecules.
Journal ArticleDOI
The missing term in effective pair potentials
TL;DR: On the other hand, in this paper, a superparamagnetically collapsed Mossbauer spectrum is obtained for carbon with fewer active sites, and these particles sinter and carburize in a manner more similar to that of Fe particles supported on graphite.
Book
The theory of polymer dynamics
Masao Doi,Sam F. Edwards +1 more
TL;DR: In this article, the viscoelasticity of polymeric liquids was studied in the context of rigid rod-like polymers and concentrated solutions of rigid rods like polymers.
Journal ArticleDOI
A biomolecular force field based on the free enthalpy of hydration and solvation: the GROMOS force-field parameter sets 53A5 and 53A6.
TL;DR: The newest parameter sets, 53A5 and 53A6, were optimized by first fitting to reproduce the thermodynamic properties of pure liquids of a range of small polar molecules and the solvation free enthalpies of amino acid analogs in cyclohexane.
Journal ArticleDOI
Hydrogen-bond kinetics in liquid water
Alenka Luzar,David Chandler +1 more
TL;DR: In this paper, an interplay between diffusion and hydrogen-bond dynamics is proposed to explain the non-exponential kinetics of hydrogen bond formation and breaking in liquid water.