Related papers: Sampling mobility profiles of confined fluids with…
We compare dynamical nonequilibrium molecular dynamics and continuum simulations of the dynamics of relaxation of a fluid system characterized by a non uniform density profile. Results match quite well as long as the lengthscale of density…
Colloid or nanoparticle mobility under confinement is of central importance to a wide range of physical and biological processes. Here, we introduce a minimal model of particles in a hydrodynamic continuum to examine how particle shape and…
Distinguishing active from passive dynamics is a fundamental challenge in understanding the motion of living cells and other active matter systems. Here, we introduce a framework that combines physical modeling, analytical theory, and…
The Boltzmann kinetic equation for dilute granular suspensions under simple (or uniform) shear flow (USF) is considered to determine the non-Newtonian transport properties of the system. In contrast to previous attempts based on a…
We consider a general class of nonlinear diffusive models with bulk dissipation and boundary driving, and derive its hydrodynamic description in the large size limit. Both the average macroscopic behavior and the fluctuating properties of…
Non-equilibrium Green's functions (NEGF) formalism combined with extended Huckel (EHT) and charging model are used to study electrical conduction through single-molecule junctions. Analyzed molecular complex is composed of asymmetric…
We investigated the translation of a protein through model nanopores using coarse-grained (CG) non-equilibrium molecular dynamics (NEMD) simulations and compared the mobilities with those obtained from previous coarse-grained equilibrium…
Electrokinetic flows of an aqueous NaCl solution in nanochannels with negatively charged surfaces are studied using molecular dynamics (MD) simulations. The four transport coefficients that characterise the response to weak electric and…
In this work we used a generalized Frenkel-Kontorova model to study the mobility of water molecules inside carbon nanotubes with small radius at low temperatures. Our simulations show that the mobility of the confined water decreases…
We obtain hydrodynamic descriptions of a broad class of conserved-mass transport processes on a ring. These processes are governed by chipping, diffusion and coalescence of masses, where microscopic probability weights in their…
The continuous scaling of metal-oxide-semiconductor field-effect transistors (MOSFETs) has led to device geometries where charged carriers are increasingly confined to ever smaller channel cross sections. This development is associated with…
We study steady state transport through a double quantum dot array using the equation-of-motion approach to the nonequilibrium Green functions formalism. This popular technique relies on uncontrolled approximations to obtain a closure for a…
The Non-equilibrium Green's function (NEGF) formalism is a particularly powerful method to simulate the quantum transport properties of nanoscale devices such as transistors, photo-diodes, or memory cells, in the ballistic limit of…
The nonequilibrium Green's function formalism provides a versatile and powerful framework for numerical studies of nonequilibrium phenomena in correlated many-body systems. For calculations starting from an equilibrium initial state, a…
The use of ensemble Monte Carlo (EMC) methods for the simulation of transport in semiconductor devices has become extensive over the past few decades. This method allows for simulation utilizing particles while addressing the full physics…
In this paper we present a general formulation for electronic transport that combines strong correlation effects with broadening and quantum coherence, and illustrate it with a simple example ("spin blockade") that clearly demonstrates all…
Simulating transition dynamics between metastable states is a fundamental challenge in dynamical systems and stochastic processes with wide real-world applications in understanding protein folding, chemical reactions and neural activities.…
We develop a mesoscopic approach to model the non-equilibrium behavior of membranes at the cellular scale. Relying on lattice Boltzmann methods, we develop a solution procedure to recover the Nernst-Planck equations and Gauss's law. A…
The tube model is a central concept in polymer physics, and allows to reduce the complex many-filament problem of an entangled polymer solution to a single filament description. We investigate the probability distribution function of…
We investigate the sedimentation and vertical hydraulic transport of irregular polymetallic nodules (PMNs) using resolved CFD-DEM with multisphere particles spanning $100 < Re_p < 3000$. Shape effects induce 2.0-2.3 times drag enhancement…