Simulations of ionization equilibria in weak polyelectrolyte solutions and gels
This article recapitulates the state of the art regarding simulations of ionization equilibria of
weak polyelectrolyte solutions and gels. We start out by reviewing the essential …
weak polyelectrolyte solutions and gels. We start out by reviewing the essential …
ESPResSo 4.0–an extensible software package for simulating soft matter systems
ESPResSo is an extensible simulation package for research on soft matter. This versatile
molecular dynamics program was originally developed for coarse-grained simulations of …
molecular dynamics program was originally developed for coarse-grained simulations of …
[HTML][HTML] Theoretical and computational insight into solvent and specific ion effects for polyelectrolytes: The importance of local molecular interactions
J Smiatek - Molecules, 2020 - mdpi.com
Polyelectrolytes in solution show a broad plethora of interesting effects. In this short review
article, we focus on recent theoretical and computational findings regarding specific ion and …
article, we focus on recent theoretical and computational findings regarding specific ion and …
pH-induced changes in polypeptide conformation: Force-field comparison with experimental validation
Microsecond-long all-atom molecular dynamics (MD) simulations, circular dichroism, laser
Doppler velocimetry, and dynamic light-scattering techniques have been used to investigate …
Doppler velocimetry, and dynamic light-scattering techniques have been used to investigate …
Electrostatically cross-linked reversible gels—effects of pH and ionic strength
Mixing of oppositely charged macromolecules can, under certain conditions, lead to the
formation of electrostatically cross-linked coacervate gels. In this simulation study, we …
formation of electrostatically cross-linked coacervate gels. In this simulation study, we …
Modeling of weak polyelectrolyte hydrogels under compression–Implications for water desalination
Hydrogels immersed in salty solutions induce partitioning of small ions that can be exploited
for water desalination. This partitioning also affects the H+ ions, leading to a decrease of the …
for water desalination. This partitioning also affects the H+ ions, leading to a decrease of the …
[HTML][HTML] Polyelectrolyte p K a from experiment and molecular dynamics simulation
The pKa of a polyelectrolyte has been determined experimentally by potentiometric titration
and computed using Molecular Dynamics (MD) constant pH (CpH) methodology, which …
and computed using Molecular Dynamics (MD) constant pH (CpH) methodology, which …
[HTML][HTML] Coupling of charge regulation and conformational equilibria in linear weak polyelectrolytes: Treatment of long-range interactions via effective short-ranged …
The classical Rotational Isomeric State (RIS) model, originally proposed by Flory, has been
used to rationalize a wide range of physicochemical properties of neutral polymers …
used to rationalize a wide range of physicochemical properties of neutral polymers …
[HTML][HTML] Computer simulations of static and dynamical properties of weak polyelectrolyte nanogels in salty solutions
We investigate the chemical equilibria of weak polyelectrolyte nanogels with reaction
ensemble Monte Carlo simulations. With this method, the chemical identity of the nanogel …
ensemble Monte Carlo simulations. With this method, the chemical identity of the nanogel …
A generalized grand-reaction method for modeling the exchange of weak (polyprotic) acids between a solution and a weak polyelectrolyte phase
We introduce a Monte-Carlo method that allows for the simulation of a polymeric phase
containing a weak polyelectrolyte, which is coupled to a reservoir at a fixed pH, salt …
containing a weak polyelectrolyte, which is coupled to a reservoir at a fixed pH, salt …