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We consider basic and easily extendible transport formulations for lithium batteries consisting of an anode (Li-foil), a separator (polymer electrolyte), and a composite cathode (composed of electrolyte and intercalation particles). Our…
In recent years, research and development in nanoscale science and technology have grown significantly, with electrical transport playing a key role. A natural challenge for its description is to shed light on anomalous behaviours observed…
An electrohydrodynamic numerical model is used to explore the electrospray emission behavior of both moderate and high electrical conductivity liquids under electrospray conditions. The Volume-of-Fluid method, incorporating a…
This review describes recent advances by the authors and others on the topic of incorporating experimental data into molecular simulations through maximum entropy methods. Methods which incorporate experimental data improve accuracy in…
We investigate the formation and transport of gas bubbles across a model porous catalyst/electrode using lattice Boltzmann simulations. This approach enables us to systematically examine the influence of a wide range of morphologies, flow…
This research was motivated by the recent observations indicating very strong magnetic fields at some supernova remnant shocks, which suggests in-situ generation of magnetic turbulence. The dissertation presents a numerical model of…
Efficient generation of charge carriers from a metallic surface is a critical challenge in a wide variety of applications including vacuum microelectronics and photo-electrochemical devices. Replacing semiconductors with vacuum/gas as the…
The present work refers to a simulation study on nanoconfined polymers in polymer-MoS 2 nanocomposites as a function of MoS 2 -MoS 2 interlayer separation. We indeed apply reverse nonequlibrium molecular dynamics simulations (RNEMD) to…
We theoretically study transient electroosmotic flow of general Maxwell fluids through polyelectrolyte grafted nanochannel with a layered distribution of charges. By applying the method of Laplace transform, we semi-analytically obtain…
Three-dimensional (3D) AC electro-osmotic (ACEO) pumps have recently been developed that are much faster and more robust than previous planar designs. The basic idea is to create a ``fluid conveyor belt'' by placing opposing ACEO slip…
The diffusion of tracer particles immersed in a granular gas under uniform shear flow (USF) is analyzed within the framework of the inelastic Boltzmann equation. Two different but complementary approaches are followed to achieve exact…
A liquid volume containing dissolved solutes moves through a charged nanofluidic channel under the influence of the concentration gradient of the solutes, non-trivially modulated by the electrostatic interaction between ionic liquid and…
The electric-field-driven entry process of flexible charged polymers such as single stranded DNA (ssDNA) into asymmetric nanoscale channels such as alpha-hemolysin protein channel is studied theoretically and using molecular dynamics…
We study the mobility of a charged colloidal particle in a constant homogeneous electric field by means of computer simulations. The simulation method combines a lattice Boltzmann scheme for the fluid with standard Langevin dynamics for the…
Cuffless blood pressure (BP) estimation based on Pulse Transit Time (PTT) has emerged as a promising solution for continuous health monitoring. However, conventional models relying on the Moens-Korteweg equation often fail during rapid…
Energetic electromagnetic fields produce a variety of elementary excitations in solids that can strongly modify their primary photoemission spectra. Such is the plasmon excitation or pumping mechanism which, although indirect, is very…
We investigate polyelectrolyte brushes in the osmotic regime using both theoretical analysis and molecular dynamics simulation techniques. In the simulations at moderate Bjerrum length, we observe that the brush height varies weakly with…
Theoretical calculations of the electrical conductivity and electroosmotic transfer as functions of the disperse phase volume fraction and non-dissolving boundary layer thickness were provided on the basis of the cell theory of…
We reveal an unreported physical mechanism that enables the pre-concentration, sorting and characterization of charged polystyrene nanobeads and liposomes dispersed in a continuous flow within a straight micron-sized channel. Initially, a…
Density inhomogeneities are ubiquitous in space and astrophysical plasmas, in particular at contact boundaries between different media. They often correspond to regions that exhibits strong dynamics on a wide range of spatial and temporal…