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Polymer-assisted ion transport underpins both energy storage technologies and emerging neuromorphic computing devices. Efficient modeling of ion migration is essential for understanding the performance of batteries and memristors, but it…
Poisson-Nernst-Planck equations are widely used to describe the electrodiffusion of ions in a solvated biomolecular system. Two kinds of two-grid finite element algorithms are proposed to decouple the steady-state Poisson-Nernst-Planck…
Action potential propagation along the axons and across the dendrites is the foundation of the electrical activity observed in the brain and the rest of the central nervous system. Theoretical and numerical modeling of this action potential…
Wasserstein Gradient Flows (WGF) with respect to specific functionals have been widely used in the machine learning literature. Recently, neural networks have been adopted to approximate certain intractable parts of the underlying…
Characterizing the local voltage distribution within nanophysiological domains, driven by ionic currents through membrane channels, is crucial for studying cellular activity in modern biophysics, yet it presents significant experimental and…
Neural optical flow (NOF) offers improved accuracy and robustness over existing OF methods for particle image velocimetry (PIV). Unlike other OF techniques, which rely on discrete displacement fields, NOF parameterizes the physical velocity…
Halide perovskites are a promising class of materials for optoelectronic applications, due to their excellent optoelectronic performance. However, they suffer several dynamical degradation problems, the characterization of which is…
We have used the Nernst chemical potential treatment to couple the time domains of sodium and calcium ion channel opening and closing rates to the spatial domain of the diffusing waves of the travelling calcium ions inside single cells. The…
Impressive advances in the field of molecular spintronics allow one to study electron transport through individual magnetic molecules embedded between metallic leads in the purely quantum regime of single electron tunneling. Besides…
We present the development of a new algorithm which combines state-of-the-art energy-dispersive X-ray (EDX) spectroscopy theory and a suitable machine learning formulation for the hyperspectral unmixing of scanning transmission electron…
We present an efficient implemention of a non-equilibrium Green function (NEGF) method for self-consistent calculations of electron transport and forces in nanostructured materials. The electronic structure is described at the level of…
The mean free paths of low-energy electrons in liquid water are of fundamental importance for modelling radiation damage and many related physico-chemical processes. Neither theoretical predictions nor experimental estimations have so far…
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…
A nonlocal phase-field crystal (NPFC) model is presented as a nonlocal counterpart of the local phase-field crystal (LPFC) model and a special case of the structural PFC (XPFC) derived from classical field theory for crystal growth and…
We consider the dynamics of two-phase fluids, in particular the moving contact line, on a solid substrate. The dynamics are governed by the sharp-interface model consisting of the incompressible Navier-Stokes\slash Stokes equations with the…
This paper introduces a new immersed boundary (IB) method for viscous incompressible flow, based on a Fourier spectral method for the fluid solver and on the nonuniform fast Fourier transform (NUFFT) algorithm for coupling the fluid with…
We present TTCF4LAMMPS, a toolkit for performing non-equilibrium molecular dynamics (NEMD) simulations to study fluid behaviour at low shear rates using the LAMMPS software. By combining direct NEMD simulations and the transient-time…
We present an implicit statistical model for the steric effect on the potential of mean force (PMF) of a molecule diffusing through a flexible nanochannel of varying size. The average cross sectional area profile of the channel and the…
Recently, fictitious identical particles have provided a promising way to overcome the fermion sign problem and have been used in path integral Monte Carlo (PIMC) to accurately simulate warm dense matter with up to 1000 electrons (T.…
We present a theory of the isotropic-nematic quantum phase transition in the composite Fermi liquid arising in half-filled Landau levels. We show that the quantum phase transition between the isotropic and the nematic phase is triggered by…