Next Article in Journal / Special Issue
Swelling, Mechanics, and Thermal/Chemical Stability of Hydrogels Containing Phenylboronic Acid Side Chains
Previous Article in Journal
Supramolecular Gel Formation Based on Glycolipids Derived from Renewable Resources
Previous Article in Special Issue
Improved Concrete Materials with Hydrogel-Based Internal Curing Agents
Open AccessFeature PaperArticle

Computer Simulations of Static and Dynamical Properties of Weak Polyelectrolyte Nanogels in Salty Solutions

Institute for computational physics, University of Stuttgart, Allmandring 3, 70569 Stuttgart, Germany
*
Author to whom correspondence should be addressed.
Received: 24 November 2017 / Revised: 21 December 2017 / Accepted: 23 December 2017 / Published: 27 December 2017
(This article belongs to the Special Issue Polyelectrolyte Gels)
We investigate the chemical equilibria of weak polyelectrolyte nanogels with reaction ensemble Monte Carlo simulations. With this method, the chemical identity of the nanogel monomers can change between neutral or charged following the acid-base equilibrium reaction HA ⇌ A + H+. We investigate the effect of changing the chemical equilibria by modifying the dissociation constant K a . These simulations allow for the extraction of static properties like swelling equilibria and the way in which charge—both monomer and ionic—is distributed inside the nanogel. Our findings reveal that, depending on the value of K a , added salt can either increase or decrease the gel size. Using the calculated mean-charge configurations of the nanogel from the reaction ensemble simulation as a quenched input to coupled lattice-Boltzmann molecular dynamics simulations, we investigate dynamical nanogel properties such as the electrophoretic mobility μ and the diffusion coefficient D. View Full-Text
Keywords: computer simulations; electrophoresis; molecular dynamics; reaction ensemble Monte Carlo; weak polyelectrolytes; nanogels computer simulations; electrophoresis; molecular dynamics; reaction ensemble Monte Carlo; weak polyelectrolytes; nanogels
Show Figures

Graphical abstract

MDPI and ACS Style

Sean, D.; Landsgesell, J.; Holm, C. Computer Simulations of Static and Dynamical Properties of Weak Polyelectrolyte Nanogels in Salty Solutions. Gels 2018, 4, 2.

Show more citation formats Show less citations formats
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

1
Search more from Scilit
 
Search
Back to TopTop