Theoretical modeling of chemical equilibrium in weak polyelectrolyte layers on curved nanosystems
Surface functionalization with end-tethered weak polyelectrolytes (PE) is a versatile way to
modify and control surface properties, given their ability to alter their degree of charge …
modify and control surface properties, given their ability to alter their degree of charge …
Surface-charge-mobility-modulated electrokinetic energy conversion in graphene nanochannels
Y Liu, J Xing, J Pi - Physics of Fluids, 2022 - pubs.aip.org
In recent years, electrokinetic energy conversion for pressure-driven flow through
hydrophobic nanochannels has attracted increasing attention from numerous researchers …
hydrophobic nanochannels has attracted increasing attention from numerous researchers …
All-atom molecular dynamics simulations of polymer and polyelectrolyte brushes
Densely grafted polymer and polyelectrolyte (PE) brushes, owing to their significant abilities
to functionalize surfaces for a plethora of applications in sensing, diagnostics, current …
to functionalize surfaces for a plethora of applications in sensing, diagnostics, current …
Simultaneous Energy Generation and Flow Enhancement (Electroslippage Effect) in Polyelectrolyte Brush Functionalized Nanochannels
Energy generation through nanofluidics is a topic of great nanotechnological relevance.
Here, we conduct all-atom molecular dynamics (MD) simulations of the transport of water …
Here, we conduct all-atom molecular dynamics (MD) simulations of the transport of water …
Machine learning enabled quantification of the hydrogen bonds inside the polyelectrolyte brush layer probed using all-atom molecular dynamics simulations
The configuration of densely grafted charged polyelectrolyte (PE) brushes is strongly
dictated by the properties and behavior of the counterions that screen the PE brush charges …
dictated by the properties and behavior of the counterions that screen the PE brush charges …
All-Atom Molecular Dynamics Simulations of Cationic Polyelectrolyte Brushes in the Presence of Halide Counterions
Understanding the response of the charged polyelectrolyte (PE) brushes and brush-
supported water and ions to the changes in the nature of screening counterions is significant …
supported water and ions to the changes in the nature of screening counterions is significant …
All-atom molecular dynamics simulations of the temperature response of densely grafted polyelectrolyte brushes
Water acts a “good” solvent for most polyelectrolyte (PE) systems due to its high dielectric
strength. Theoretical and experimental studies have highlighted some remarkably …
strength. Theoretical and experimental studies have highlighted some remarkably …
Impact of charged soft layers on electroosmosis of Maxwell fluids in soft nanochannels
JS Sin, NI Ri, HC Kim, SH Hyon - Physics of Fluids, 2023 - pubs.aip.org
In the present paper, we theoretically study the transient electroosmotic flow of general
Maxwell fluids through the polyelectrolyte grafted nanochannel with a layered distribution of …
Maxwell fluids through the polyelectrolyte grafted nanochannel with a layered distribution of …
Hydrogen bonding and its effect on the orientational dynamics of water molecules inside polyelectrolyte brush-induced soft and active nanoconfinement
Despite being the most ubiquitous compound on Earth, the fundamental properties of water
are not fully understood, especially in nanoconfinement. Densely grafted polyelectrolyte …
are not fully understood, especially in nanoconfinement. Densely grafted polyelectrolyte …
All-atom molecular dynamics simulations of weak polyionic brushes: influence of charge density on the properties of polyelectrolyte chains, brush-supported …
All atom molecular dynamics (MD) simulations of planar Na+-counterion-neutralized
polyacrylic acid (PAA) brushes are performed for varying degrees of ionization (and thereby …
polyacrylic acid (PAA) brushes are performed for varying degrees of ionization (and thereby …