Related papers: Integral equation method for the 1D steady-state P…
Species transport models typically combine partial differential equations (PDEs) with relations from hindered transport theory to quantify electromigrative, convective, and diffusive transport through complex nanoporous systems; however,…
Full-potential electronic structure calculations for periodic systems retain the Coulomb singularity at the nuclei, which induces cusp behavior of the orbitals near the nuclei while leaving the interstitial region smooth. This multiscale…
Experiments measuring currents through single protein channels show unstable currents. Channels switch between 'open' or 'closed' states in a spontaneous stochastic process called gating. Currents are either (nearly) zero or at a definite…
Two-dimensional Stokes flow through a periodic channel is considered. The channel walls need only be Lipschitz continuous, in other words they are allowed to have corners. Boundary integral methods are an attractive tool for numerically…
A hyperbolic integro-differential equation is considered, as a model problem, where the convolution kernel is assumed to be either smooth or no worse than weakly singular. Well-posedness of the problem is studied in the context of semigroup…
We propose a novel efficient algorithm to solve Poisson equation in irregular two dimensional domains for electrostatics. It can handle Dirichlet, Neumann or mixed boundary problems in which the filling media can be homogeneous or…
In this work, we propose and compare four different strategies to simulate the fluid model for streamer propagation in one-dimension (1D) and quasi two-dimension (2D), which consists of a Poisson's equation for particle velocity and two…
A review of electronic dynamics of single-impurity and many-impurity Anderson models is contained in this report. Those models are used widely for many of the applications in diverse fields of interest, such as surface physics, theory of…
We present the theory and implementation of a Poisson-Boltzmann implicit solvation model for electrolyte solutions. This model can be combined with arbitrary electronic structure methods that provide an accurate charge density of the…
We have investigated ion current rectification properties of a recently prepared bipolar nanofluidic diode. This device is based on a single conically shaped nanopore in a polymer film whose pore walls contain a sharp boundary between…
Validity of fluid models breaks down for non-thermal or weakly collisional plasmas which often occur e.g. in the solar wind. In these regimes one has to resort to modelling through the first-principle Vlasov-Maxwell system, but its…
This paper develops a charge-conservative mixed finite element method with optimal convergence rates for the stationary incompressible inductionless MHD equations on three-dimensional curved domains. The discretization employs the…
We study global dynamics of the Poisson-Nernst-Planck (PNP) system for flows of two types of ions through a narrow tubular-like membrane channel. As the radius of the cross-section of the three-dimensional tubular-like membrane channel…
This paper is concerned with developing accurate and efficient numerical methods for one-dimensional fully nonlinear second order elliptic and parabolic partial differential equations (PDEs). In the paper we present a general framework for…
We develop a provably energy stable discontinuous Galerkin spectral element method (DGSEM) approximation of the perfectly matched layer (PML) for the three and two space dimensional (3D and 2D) linear acoustic wave equations, in first order…
As more and more numerical and analytical solutions to the linear neutron transport equation become available, verification of numerical results is increasingly important. This presentation concerns the development of another benchmark for…
The Stokes equations play an important role in the incompressible flow simulation. In this paper, a novel divergence-free parametric mixed finite element method is proposed for solving three-dimensional Stokes equations on domains with…
The computational study of chemical reactions in complex, wet environments is critical for applications in many fields. It is often essential to study chemical reactions in the presence of applied electrochemical potentials, taking into…
In this paper, we present an entropy-stable (ES) discretization using a nodal discontinuous Galerkin (DG) method for the ideal multi-ion magneto-hydrodynamics (MHD) equations. We start by performing a continuous entropy analysis of the…
We present an efficient approach for simulating Coulomb systems confined by planar polarizable surfaces. The method is based on the solution of Poisson equation using periodic Green functions. It is shown that the electrostatic energy…