Using molecular dynamics simulations, it is demonstrated that monovalent counterions can induce aggregation of similarly charged rod-like polyelectrolyte chains. The critical value of the linear charge density for aggregation is shown to be close to the critical value for the extended-collapsed transition of a single flexible polyelectrolyte chain, and decreases with increasing valency of the counterions. The potential of mean force along the center of mass reaction coordinate between two similarly charged rod-like polyelectrolytes is shown to develop an attractive well for large linear charge densities. In the attractive regime, the angular distribution of the condensed counterions is no longer isotropic.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1063/1.4771920 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Responses of assembled structures of block polyelectrolytes to electrostatic interaction strength.
J Chem Phys
April 2024
College of Science, Civil Aviation University of China, Tianjin 300300, China.
In this paper, the responses of assembled behaviors of block polyelectrolytes (PEs) to the strength of electrostatic interactions are studied through molecular dynamic simulations. The results show that the assembled structures closely depend on the electrostatic strength. It should be noted that PE coacervation can outweigh the nucleation of hydrophobic blocks and invert the micelle structures at strong electrostatic strengths, leading to the formation of inverted micelles of PE cores and hydrophobic coronas.
View Article and Find Full Text PDFA New Method to Prepare Stable Polyaniline Dispersions for Highly Loaded Cathodes of All-Polymer Li-Ion Batteries.
Polymers (Basel)
May 2023
Luxembourg Institute of Science and Technology (LIST), 5 Avenue des Hauts-Fourneaux, L-4362 Esch-sur-Alzette, Luxembourg.
A new method for the preparation of polyaniline (PANI) films that have a 2D structure and can record high active mass loading (up to 30 mg cm) via acid-assisted polymerization in the presence of concentrated formic acid was developed. This new approach represents a simple reaction pathway that proceeds quickly at room temperature in quantitative isolated yield with the absence of any byproducts and leads to the formation of a stable suspension that can be stored for a prolonged time without sedimentation. The observed stability was explained by two factors: (a) the small size of the obtained rod-like particles (50 nm) and (b) the change of the surface of colloidal PANI particles to a positively charged form by protonation with concentrated formic acid.
View Article and Find Full Text PDFSynthesis and characterization of hairy aminated nanocrystalline cellulose.
J Colloid Interface Sci
February 2022
Department of Chemistry, McGill University, 801 Sherbrooke Street West, Montreal, QC H3A 0B8, Canada; Quebec Centre for Advanced Materials (QCAM) and Pulp and Paper Research Center, McGill University, 3420 University Street, Montreal, QC H3A 2A7, Canada. Electronic address:
Hypothesis: The synthesis and characterization of aminated nanocrystalline cellulose (ANCC), a new member of the hairy nanocellulose family, is reported. Hairy nanocelluloses consist of a crystalline rod-like body with amorphous cellulose chains ("hairs") at both ends, on which various functional groups can be accommodated. In ANCC these groups are reactive primary amine groups, which are useful for bioconjugation- and Schiff base-centered modifications.
View Article and Find Full Text PDFAFM imaging of extracellular ice nucleators.
J Food Sci
October 2020
Department of Food Science, Rutgers University, 65 Dudley Road, New Brunswick, NJ, 08901-8520, USA.
Ice nucleators are substances that can initiate nucleation of pure water at and above -10 °C. Some plant pathogens possess a gene which encodes for a protein that acts as an ice nucleator, activity of which is enhanced when it is combined with the sugar and lipid components from the cell membrane. This matter retains its ice nucleation activity even after it is detached from the cell wall, and is termed extracellular ice nucleator (ECIN).
View Article and Find Full Text PDFCoarse-grained Simulations of the Impact of Chain Length and Stiffness on the Formation and Aggregation of Polyelectrolyte Complexes.
Macromol Theory Simul
July 2020
Department of Chemistry, The University of Memphis, Memphis, Tennessee 38152.
Polyelectrolyte complexes formed from nucleic acids and synthetic polycations have been studied because of their potential in gene delivery. Coarse-grained molecular dynamics simulations are performed to examine the impact of chain length and polyanion stiffness on polyplex formation and aggregation. Polyplexes containing single polyanion chain fall into three structural regimes depending on polyanion stiffness: flexible polyanions form collapsed complexes, semiflexible polyanions form various morphologies including toroids and hairpins, and stiff polyanions form rod-like structures.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!