In this work, we perform molecular dynamics simulations to study a spherical polyelectrolyte brush. We explore the effects of surface polarization and electrostatic coupling on brush size and distribution of counterions. The method of image charges is considered to take into account surface polarization, considering a metallic, an unpolarizable, and a dielectric nano-core. It is observed that, for all cases, a moderate shrinking-swelling effect appears with an increase in the electrostatic coupling parameter. This effect occurs under high Manning ratios. The curves relating the average size of polyelectrolyte brush as a function of coupling show a minimum. The results show that the grafting density of polyelectrolytes on the nano-core surface plays an important role in the polarization effect. We consider a modified Poisson-Boltzmann theory to describe the counterion profiles around the brush in the case of unpolarizable nano-cores and weak electrostatic coupling.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1063/5.0147056 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Electrochemical reduction for chlorinated hydrocarbons contaminated groundwater remediation: Mechanisms, challenges, and perspectives.
Water Res
January 2025
State Key Laboratory of Geohazard Prevention and Geoenvironment Protection (Chengdu University of Technology), 1#, Dongsanlu, Erxianqiao, Chengdu 610059, Sichuan, PR China; State Environmental Protection Key Laboratory of Synergetic Control and Joint Remediation for Soil & Water Pollution (Chengdu University of Technology), 1#, Dongsanlu, Erxianqiao, Chengdu 610059, Sichuan, PR China. Electronic address:
Electrochemical reduction technology is a promising method for addressing the persistent contamination of groundwater by chlorinated hydrocarbons. Current research shows that electrochemical reductive dechlorination primarily relies on direct electron transfer (DET) and active hydrogen (H) mediated indirect electron transfer processes, thereby achieving efficient dechlorination and detoxification. This paper explores the influence of the molecular charge structure of chlorinated hydrocarbons, including chlorolefin, chloroalkanes, chlorinated aromatic hydrocarbons, and chloro-carboxylic acid, on reductive dechlorination from the perspective of molecular electrostatic potential and local electron affinity.
View Article and Find Full Text PDFMetalgel Fiber with Excellent Electrical and Mechanical Properties.
ACS Appl Mater Interfaces
January 2025
National Laboratory of Solid State Microstructures, College of Engineering and Applied Sciences, Nanjing University, Nanjing 210023, China.
With the rapid advancement of soft electronics, particularly the rise of fiber electronics and smart textiles, there is an urgent need to develop high-performance fiber materials with both excellent electrical and mechanical properties. However, existing fiber materials including metal fibers, carbon-based fibers, intrinsically conductive polymer fibers, and composite fibers struggle to simultaneously meet the requirements. Here, we introduce a metalgel fiber with a unique structure.
View Article and Find Full Text PDFSome Challenges of Diffused Interfaces in Implicit-Solvent Models.
J Comput Chem
January 2025
Department of Mechanical Engineering, Universidad Técnica Federico Santa María, Valparaíso, Chile.
The standard Poisson-Boltzmann (PB) model for molecular electrostatics assumes a sharp variation of the permittivity and salt concentration along the solute-solvent interface. The discontinuous field parameters are not only difficult numerically, but also are not a realistic physical picture, as it forces the dielectric constant and ionic strength of bulk in the near-solute region. An alternative to alleviate some of these issues is to represent the molecular surface as a diffuse interface, however, this also presents challenges.
View Article and Find Full Text PDFDoxorubicin-Conjugated Nanoparticles for Potential Use as Drug Delivery Systems.
Nanomaterials (Basel)
January 2025
School of Sciences and Humanities, Nazarbayev University, Astana 010000, Kazakhstan.
Doxorubicin (DOX) is one of the most widely used chemotherapy drugs in the treatment of both solid and liquid tumors in patients of all age groups. However, it is likely to produce several side effects that include doxorubicin cardiomyopathy. Nanoparticles (NPs) can offer targeted delivery and release of the drug, potentially increasing treatment efficiency and alleviating side effects.
View Article and Find Full Text PDFSeparation of Short-Chain Fatty Acids from Primary Sludge into a Particle-Free Permeate by Coupling Chamber Filter-Press and Cross-Flow Microfiltration: Optimization, Semi-Continuous Operation, and Evaluation.
Membranes (Basel)
January 2025
DVGW-Research Center at the Engler-Bunte-Institute, Water Chemistry and Water Technology, Karlsruhe Institute of Technology, Engler-Bunte-Ring 9, 76131 Karlsruhe, Germany.
Short-chain fatty acids (SCFAs) are valuable metabolic intermediates that are produced during dark fermentation of sludge, which, when capitalized on, can be used as chemical precursors for biotechnological applications. However, high concentrations of solids with SCFAs in hydrolyzed sludge can be highly detrimental to downstream recovery processes. This pilot-scale study addresses this limitation and explores the recovery of SCFAs from primary sludge into a particle-free permeate through a combination of chamber filter-press (material: polyester; mesh size: 100 µm) and cross-flow microfiltration (material: α-AlO; pore size: 0.
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!