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
Molecular dynamics with coupling to an external bath.
TL;DR: In this paper, a method is described to realize coupling to an external bath with constant temperature or pressure with adjustable time constants for the coupling, which can be easily extendable to other variables and to gradients, and can be applied also to polyatomic molecules involving internal constraints.
Journal ArticleDOI
Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems
TL;DR: An N⋅log(N) method for evaluating electrostatic energies and forces of large periodic systems is presented based on interpolation of the reciprocal space Ewald sums and evaluation of the resulting convolutions using fast Fourier transforms.
Journal ArticleDOI
A smooth particle mesh Ewald method
TL;DR: It is demonstrated that arbitrary accuracy can be achieved, independent of system size N, at a cost that scales as N log(N), which is comparable to that of a simple truncation method of 10 A or less.
Journal ArticleDOI
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation
TL;DR: A new implementation of the molecular simulation toolkit GROMACS is presented which now both achieves extremely high performance on single processors from algorithmic optimizations and hand-coded routines and simultaneously scales very well on parallel machines.
Journal ArticleDOI
GROMACS: Fast, flexible, and free
David van der Spoel,Erik Lindahl,Berk Hess,Gerrit Groenhof,Alan E. Mark,Herman J. C. Berendsen +5 more
TL;DR: The software suite GROMACS (Groningen MAchine for Chemical Simulation) that was developed at the University of Groningen, The Netherlands, in the early 1990s is described, which is a very fast program for molecular dynamics simulation.