Microscopically segregated ligand distribution in co-assembled peptide-amphiphile nanofibers.

Peptide amphiphiles (PAs) self-assemble into cylindrical nanofibers with applications in protein purification, tissue engineering, and regenerative medicine. For these applications, functionalized PAs are often co-assembled with oppositely charged filler PAs. Finding the conditions at which these fibers are homogeneously mixed or segregated is crucial for the required application.

Specific Ion and Electric Field Controlled Diverse Ion Distribution and Electroosmotic Transport in a Polyelectrolyte Brush Grafted Nanochannel.

Controlling ion distribution inside a charged nanochannel is central to using such channels in diverse applications. Here, we show the possibility of using a charged polyelectrolyte (PE) brush-grafted nanochannel for triggering diverse nanoscopic ion distribution and nanofluidic electroosmotic transport by controlling the valence and size of the counterions (that screen the charges of the PE brushes) and the strength of an externally applied axial electric field. We atomistically simulate separate cases of fully charged polyacrylic acid (PAA) brush functionalized nanochannels with Na, Cs, Ca, Ba, and Y counterions screening the PE charges.

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 and the solvent molecules (typically water) that solvate the brush molecules and these screening counterions. Only recently, efforts have been made to study the PE brushes atomistically, thereby shedding light on the properties of brush-supported ions and water molecules. However, even for such efforts, there are limitations associated with using a generic definition to estimate certain properties of water and ions inside the brush layer.

Extensive Stable Physical Contacts between a Nanoparticle and a Highly Repulsive Polymeric Layer.

Interaction between nanoparticles (NPs) and a layer of grafted and solvated polymer molecules has been widely explored for a variety of applications ranging from fabrication of nanocomposites and sensors to developing nanocoating for virus deactivation. In all of these applications, the solvated polymer molecules are necessarily philic to the NPs, and consequently, driven by the favorable NP-polymer interactions, there is the formation of numerous stable direct (i.e.

Interplay of Local Heating, Nanoconfinement, and Tunable Liquid-Wall Interactions Drive Rapid Imbibition and Pronounced Mixing Between Two Immiscible Liquids.

Designing novel and energy-efficient strategies for disturbing stable interfaces between two immiscible liquids hold the key for a myriad of applications. In this Letter, we propose a highly effective strategy where localized heating (costing less energy) of an interface between two immiscible liquids confined in a nanochannel enable rapid imbibition and mixing between these two liquids. The exact dynamics (imbibition or mixing) depend on the relative wettability of these two liquids to the nanochannel wall.

Simultaneous Energy Generation and Flow Enhancement () 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 and ions in a pressure-driven flow in nanochannels grafted with charged polyelectrolyte (PE) brushes and discover the possibility of simultaneous electrokinetic energy generation and flow enhancement (henceforth denoted as the ). Such PE-brush-functionalized nanochannels have been recently shown to demonstrate an overscreening (OS) effect (characterized by the presence of a greater number of screening counterions within the PE brush layer than needed to screen the PE brush charges), a consequent presence of excess co-ions within the PE brush-free bulk, and a co-ion-driven electroosmotic (EOS) transport in the presence of small to moderate applied axial electric fields.

Overscreening, Co-Ion-Dominated Electroosmosis, and Electric Field Strength Mediated Flow Reversal in Polyelectrolyte Brush Functionalized Nanochannels.

Controlling the direction and strength of nanofluidic electrohydrodyanmic transport in the presence of an externally applied electric field is extremely important in a number of nanotechnological applications. Here, we employ all-atom molecular dynamics simulations to discover the possibility of changing the direction of electroosmotic (EOS) liquid flows by merely changing the electric field strength in a nanochannel functionalized with polyelectrolyte (PE) brushes. In exploring this, we have uncovered three facets of nanoconfined PE brush behavior and resulting EOS transport.

All-atom molecular dynamics simulations of weak polyionic brushes: influence of charge density on the properties of polyelectrolyte chains, brush-supported counterions, and water molecules.

All atom molecular dynamics (MD) simulations of planar Na+-counterion-neutralized polyacrylic acid (PAA) brushes are performed for varying degrees of ionization (and thereby varying charge density) and varying grafting density. Variation in the PE charge density (or degree of ionization) and grafting density leads to massive changes of the properties of the PE molecules (quantified by the changes in the height and the mobility of the PE brushes) as well as the local arrangement and distribution of the brush-supported counterions and water molecules within the brushes. The effect on the counterions is manifested by the corresponding variation of the counterion mobility, counterion concentration, extent of counterion binding to the charged site of the PE brushes, water-in-salt-like structure formation, and counterion-water-oxygen radial distribution function within the PE brushes.

Atomistic investigations on the mechanical properties and fracture mechanisms of indium phosphide nanowires.

The mechanical properties of indium phosphide (InP) nanowires are an emerging issue due to the promising applications of these nanowires in nanoelectromechanical and microelectromechanical devices. In this study, molecular dynamics simulations of zincblende (ZB) and wurtzite (WZ) crystal structured InP nanowires (NWs) are presented under uniaxial tension at varying sizes and temperatures. It is observed that the tensile strengths of both types of NWs show inverse relationships with temperature, but are independent of the size of the nanowires.