Related papers: Some random batch particle methods for the Poisson…
The Poisson-Nernst-Planck equations with generalized Frumkin-Butler-Volmer boundary conditions (PNP-FBV) describe ion transport with Faradaic reactions, and have applications in a number of fields. In this article, we develop an adaptive…
The Poisson-Nernst-Planck (PNP) diffusional model for the immittance or impedance spectroscopy response of an electrolytic cell in a finite-length situation is extended to a general framework. In this new formalism, the bulk behavior of the…
This work presents a finite element method for a modified Poisson-Nernst-Planck/Navier-Stokes (PNP/NS) model under the mechanical equilibrium, developed for compressible electrolytes. Another key contribution of this work is the reduction…
In this paper, Particle-in-Cell algorithms for the Vlasov-Poisson system are presented based on its Poisson bracket structure. The Poisson equation is solved by finite element methods, in which the appropriate finite element spaces are…
We derive novel algorithms for optimization problems constrained by partial differential equations describing multiscale particle dynamics, including non-local integral terms representing interactions between particles. In particular, we…
In this paper, explicit method of constructing approximations (the Triangle Entropy Method) is developed for nonequilibrium problems. This method enables one to treat any complicated nonlinear functionals that fit best the physics of a…
In this paper, we propose and validate a two-species Multiscale model for a Poisson-Nernst-Planck (PNP) system, focusing on the correlated motion of positive and negative ions under the influence of a trap. Specifically, we aim to model…
The computational bottleneck of molecular dynamics is the pairwise additive long-range interactions between particles. The random batch Ewald (RBE) method provides a highly efficient and superscalable solver for long-range interactions, but…
Bayesian inference can be embedded into an appropriately defined dynamics in the space of probability measures. In this paper, we take Brownian motion and its associated Fokker--Planck equation as a starting point for such embeddings and…
Interaction is so ubiquitous that imaging a world free from it is a difficult fantasy exercise. At the same time, in understanding any complex physical system, our ability of accounting for the mutual interaction of its constituents is…
We numerically solve the Boltzmann equation for trapped fermions in the normal phase using the test-particle method. After discussing a couple of tests in order to estimate the reliability of the method, we apply it to the description of…
Using the multisymplectic Hamiltonian formalism, we propose a Poisson bracket for the electromagnetic field that, in addition to satisfying the restricted principle of relativity, reproduces well-established results from the standard…
In this paper, we propose a numerical regularized moment method to solve the Boltzmann equation with ES-BGK collision term to simulate polyatomic gas flows. This method is an extension to the polyatomic case of the method proposed in [9],…
In simulating charged systems, it is often useful to treat some ionic components of the system at the mean-field level and solve the Poisson-Boltzmann (PB) equation to get their respective density profiles. The numerically intensive task of…
We present the particle method for simulating the solution to the path-dependent McKean-Vlasov equation, in which both the drift and the diffusion coefficients depend on the whole trajectory of the process up to the current time t, as well…
We study a two-grid strategy for decoupling the time-dependent Poisson-Nernst-Planck equations describing the mass concentration of ions and the electrostatic potential. The computational system is decoupled to smaller systems by using…
We develop a random batch Ewald (RBE) method for molecular dynamics simulations of particle systems with long-range Coulomb interactions, which achieves an $O(N)$ complexity in each step of simulating the $N$-body systems. The RBE method is…
We formulate theoretical modeling approaches and develop practical computational simulation methods for investigating the non-equilibrium statistical mechanics of fluid interfaces with passive and active immersed particles. Our approaches…
The Poisson-Boltzmann equation is a widely used model to study the electrostatics in molecular solvation. Its numerical solution using a boundary integral formulation requires a mesh on the molecular surface only, yielding accurate…
We derive a differential-integral equation akin to the Hegselmann-Krause model of opinion dynamics, and propose a particle method for solving the equation. Numerical experiments demonstrate second-order convergence of the method in a weak…