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We present the results from an extensive atomistic molecular dynamics simulation study of poly(ethylene oxide) (PEO) doped with various amounts of lithium-bis(trifluoromethane)sulfonimide (LiTFSI) salt under the influence of external…
The phase offset between surface charge modulation and geometric undulations in a corrugated nanochannel provides a tunable mechanism for rectified, diode-like ion transport under purely pressure-driven conditions: reversing the applied…
Polymer fibers are currently exploited in tremendously important technologies. Their innovative properties are mainly determined by the behavior of the polymer macromolecules under the elongation induced by external mechanical or…
The interaction between polymer brush and colloidal particles has been intensively studied in the last two decades. Here we consider a flat chain-grafted substrate immersed in a bath of active particles. Simulations show that an increase in…
Nanostructured silicon is a promising material for thermoelectric conversion, because the thermal conductivity in silicon nanostructures can be strongly reduced with respect to that of bulk materials. We present thermal conductivity…
Electrically conducting polymers with mechanical adaptability are essential for flexible electronics, yet most suffer structural degradation under rapid deformation. In this study, multiscale coarse-grained (MSCG) simulations are used to…
Ratchet effect, observed in many systems starting from living organism to artificially designed device, is a manifestation of motion in asymmetric potential. Here we report results of a conductivity study of Polypyrrole nanowires, which…
Polyamide membranes, such as nanofiltration (NF) and reverse osmosis (RO) membranes, are widely used for water desalination and purification. However, the mechanisms of solute transport and solute rejection due to charge interactions remain…
The evolution of the structure and conductance of an Al nanowire subject to a tensile stress has been studied by first-principles total-energy simulations. Our calculations show the correlation between discontinuous changes in the force…
Electric conduction mechanisms are studied in the pressed nanoflake powder of the molybdenum-disulfide-oxide (MoSxOy) depending on their content and structure. The MoSxOy nanoflakes were prepared by reaction of (NH4)6Mo7O24 with thiourea in…
Polymer solutions subject to pressure driven flow and in nanoscale slit pores are systematically investigated using the dissipative particle dynamics approach. We investigated the effect of molecular weight, polymer concentration and flow…
While the tunneling conductance between two spherical-like conducting particles depends on the relative inter-particle distance, the wave function overlap between states of two rod-like particles, and so the tunneling conductance, depends…
We study the linear instability with respect to necking of a filament of polymeric fluid undergoing uniaxial extension. Contrary to the widely discussed Considere criterion, we find the onset of instability to relate closely to the onset of…
We report on the direct measurement of the correlation times of the protein backbone carbons and proximal waters of hydration in mechanically strained elastin by nuclear magnetic resonance methods. The experimental data indicate a decrease…
We employ molecular dynamics simulations to investigate ion and water transport driven by an electric field through quasi-two-dimensional nanoslits with a tapered geometry. Despite the absence of surface charge on the channel walls and the…
In present analysis, nanofluid transport near to a stagnation region over a bidirectionally deforming surface is scrutinized. The region is embedded with Darcy-Forchheimer medium which supports permeability. The porous matrix is suspended…
Transport of liquid mixtures through porous membranes is central to processes such as desalination, chemical separations and energy harvesting, with ultrathin membranes made from novel 2D nanomaterials showing exceptional promise. Here we…
We revisit the theory of ion transport in parallel-plate channels and also discuss how the wettability of a solid and the mobility of adsorbed surface charges impact the transport of ions. It is shown that depending on the ratio of the…
Fluids confined in nanopores are ubiquitous in nature and technology. In recent years, the interest in confined fluids has grown, driven by research on unconventional hydrocarbon resources -- shale gas and shale oil, much of which are…
Compound flows consist of two or more parallel compressible streams in a duct and their theoretical treatment has gained attention for the analysis and modelling of ejectors. Recent works have shown that these flows can experience choking…