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Updated: Jul 6, 2026

Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies

Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies

Published on: September 1, 2023

Simulations of surface forces in polyelectrolyte solutions.

Martin Turesson¹, Clifford E Woodward, Torbjörn Akesson

¹Theoretical Chemistry, Chemical Center, Lund University, PO Box 124, S-221 00 Lund, Sweden. martin.turesson@teokem.lu.se

The Journal of Physical Chemistry. B

|April 5, 2008

Summary

This summary is machine-generated.

Simulations reveal that oppositely charged polyelectrolytes near charged surfaces can cause surface charge inversion. This phenomenon, driven by ion correlations, creates electrostatic barriers and leads to stratified polymer layers.

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Generation and Control of Electrohydrodynamic Flows in Aqueous Electrolyte Solutions

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Published on: September 7, 2018

Area of Science:

Physical Chemistry
Polymer Science
Computational Physics

Background:

Understanding charged surface interactions is crucial in colloid and surface science.
Previous models of polyelectrolyte behavior near surfaces had limitations.

Purpose of the Study:

To simulate and analyze interactions between charged surfaces and oppositely charged polyelectrolytes.
To investigate the phenomenon of surface charge inversion in polymeric systems.

Main Methods:

Coupling perturbations in the isotension ensemble with free energy variance minimization.
Establishing diffusive equilibrium for polyelectrolytes up to 60 monomers.
Comparing performance against configurationally biased grand canonical simulations.

Main Results:

Observed surface charge inversion due to ion-ion correlation and monomer adsorption cooperativity.
Formation of a polyion layer that overcompensates the nominal surface charge.
Development of long-ranged electrostatic barriers, especially at low bulk polymer densities.
Resolution of oscillatory forces in the high concentration regime.
System stratification into stable polyelectrolyte layers.

Conclusions:

Diffusive equilibrium conditions enable surface charge inversion and barrier formation.
Low bulk polymer densities promote significant electrostatic barriers.
The system exhibits complex layering behavior driven by charge inversion.