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It is expected that the introduction of a viscosity gradient across a nanofluidic system will drastically vary its current-voltage response, $i-V$. However, to date, there is no self-consistent theoretical model that can be used to fully…
Three dimensional simulations on the viscous folding in diverging microchannels reported by Cubaud and Mason are performed using the parallel code BLUE for multi-phase flows. The more viscous liquid L_1 is injected into the channel from the…
The mechanism of the collapse of the superhydrophobic state is elucidated for submerged nanoscale textures forming a three-dimensional interconnected vapor domain. This key issue for the design of nanotextures poses significant simulation…
Quantum nanosystems involve the coupled dynamics of fermions or bosons across multiple scales in space and time. Examples include quantum dots, superconducting or magnetic nanoparticles, molecular wires, and graphene nanoribbons. The number…
Nanopore sensing is a key technology for single-molecule detection and analysis. Solid-state nanopores have emerged as a versatile platform, since their fabrication allows to engineer their properties by controlling size, shape, and…
Modeling the ion concentration profile in nanochannel plays an important role in understanding the electrical double layer and electroosmotic flow. Due to the non-negligible surface interaction and the effect of discrete solvent molecules,…
We develop a multi-scale approach to simulate hydrated nanobio systems under realistic condi- tions (e.g., nanoparticles and protein solutions at physiological conditions over time-scales up to hours). We combine atomistic simulations of…
This study utilizes molecular dynamics simulations to scrutinize the influence of type and volume fraction of nanoparticle on the density of nanofluids, i.e. silver (as a hydrophilic case) and titanium dioxide (as a hydrophobic case)…
Fluid phase equilibria involving nano-dispersed phases, where at least one of the coexisting phases is confined to a small volume, are investigated by molecular dynamics simulation. Complementing previous studies on nanoscopic droplets,…
Spray atomization process involves complex multi-phase phenomena. Abundant literature and validation of spray modelling for industrial applications like fuel injection in internal combustion and turbine jet engines are available. However,…
A self-consistent theory of bulk electrolytes incorporating electrostatic and hard-core interactions on an equal level is applied to the two-dimensional Coulomb liquid with finite ion size. The ionic pair distributions, the structure…
Nanometer-sized columns of condensed water molecules are created by an atomic-resolution force microscope operated in ambient conditions. Unusual stepwise decrease of the force gradient associated with the thin water bridge in the…
We present a multiscale atomistic-to-continuum method for ionic crystals with defects. Defects often play a central role in ionic and electronic solids, not only to limit reliability, but more importantly to enable the functionalities that…
We present a first implementation of the Dendritic Needle Network (DNN) model for dendritic crystal growth in three dimensions including convective transport in the melt. The numerical solving of the Navier-Stokes equations is performed…
We present a computational method for extreme-scale simulations of incompressible turbulent wall flows at high Reynolds numbers. The numerical algorithm extends a popular method for solving second-order finite differences Poisson/Helmholtz…
Modern theories of the hydrophobic effect highlight its dependence on length scale, emphasizing in particular the importance of interfaces that emerge in the vicinity of sizable hydrophobes. We recently showed that a faithful treatment of…
We present a hybrid continuum-atomistic scheme which combines molecular dynamics (MD) simulations with on-the-fly machine learning techniques for the accurate and efficient prediction of multiscale fluidic systems. By using a Gaussian…
Droplet microfluidics offers a versatile platform for analyzing liquid samples. Despite its potential, there is a lack of techniques that allow to reliably probe individual circulating droplets. The prospect of combining droplet…
Direct numerical simulation of microscale fluid--structure interactions in multicomponent and multiphase flows requires methods that can represent moving boundaries together with fields constrained to evolving interfaces. Diffuse-domain…
Numerical calculations of excitonic properties of novel nanostructures, such as nanowire and crystal phase quantum dots, must combine atomistic accuracy with an approachable computational complexity. The key difficulty comes from the fact…