Related papers: Comparing Mass-Preserving Numerical Methods for th…
This paper proposes and validates two new particle regularization techniques for the Smoothed Particle Hydrodynamics (SPH) numerical method to improve its stability and accuracy for free surface flow simulations. We introduce a general form…
We present a brief survey of methods that utilize computer simulations and quantum and statistical mechanics in the analysis of electrochemical systems. The methods, Molecular Dynamics and Monte Carlo simulations and quantum-mechanical…
Employing physically-consistent numerical methods is an important step towards attaining robust and accurate numerical simulations. When addressing compressible flows, in addition to preserving kinetic energy at a discrete level, as done in…
An algorithm for first-principles electronic structure calculations having a computational cost which scales linearly with the system size is presented. Our method exploits the real-space localization of the density matrix, and in this…
Calculation of Raman scattering from molecular dynamics (MD) simulations requires accurate modeling of the evolution of the electronic polarizability of the system along its MD trajectory. For large systems, this necessitates the use of…
Accurate estimation of the internal states of lithium-ion batteries is key towards improving their management for safety, efficiency and longevity purposes. Various approaches exist in the literature in this context, among which designing…
We consider a prototypical parabolic SPDE with finite-dimensional multiplicative noise, which, subject to a nonnegative initial datum, has a unique nonnegative solution. Inspired by well-established techniques in the deterministic case, we…
In this work, we consider the error estimates and the long-time conservation or near-conservation of geometric structures, including energy, mass shell and phase-space volume, for four two-step symmetric methods applied to relativistic…
Stochastic optimal principle leads to the resolution of a partial differential equation (PDE), namely the Hamilton-Jacobi-Bellman (HJB) equation. In general, this equation cannot be solved analytically, thus numerical algorithms are the…
In this manuscript, we present a mixed finite element discretization for a class of boundary-damped anisotropic port-Hamiltonian systems. Using a multiplier method, we demonstrate that the resulting approximation model uniformly preserves…
In this paper we study arbitrarily high-order energy-conserving methods for simulating the dynamics of a charged particle. They are derived and studied within the framework of Line Integral Methods (LIMs), previously used for defining…
In this contribution we present a new modeling and simulation framework for parametrized Lithium-ion battery cells. We first derive a new continuum model for a rather general intercalation battery cell on the basis of non-equilibrium…
In this paper, we propose energy-conserving Eulerian solvers for the two-species Vlasov-Amp\`{e}re (VA) system and apply the methods to simulate current-driven ion-acoustic instability. The algorithm is generalized from our previous work…
We propose a positivity preserving entropy decreasing finite volume scheme for nonlinear nonlocal equations with a gradient flow structure. These properties allow for accurate computations of stationary states and long-time asymptotics…
Parameter estimation in electrochemical models remains a significant challenge in their application. This study investigates the impact of different operating profiles on electrochemical model parameter estimation to identify the optimal…
In this paper we design high-order positivity-preserving approximation schemes for an integro-differential model describing photochemical reactions. Specifically, we introduce and analyze three classes of dynamically consistent methods,…
Our paper is focused on optimal and control of an isolated photovoltaic system with batteries. The control is made by the application of a power management control (PMC). Batteries are kept safe from deep discharges and overloads by the…
Modeling of kinetic plasmas using electromagnetic particle in cell methods (EM-PIC) is a problem that is well worn, in that methods developed have been used extensively both understanding physics and exploiting them for device design.…
Molecular dynamics (MD) simulations of complex electrochemical systems, such as ionic liquid supercapacitors, are increasingly including the constant potential method (CPM) to model conductive electrodes at specified potential difference,…
Towards the efficient simulation of near-term quantum devices using tensor network states, we introduce an improved real-space parallelizable matrix-product state (MPS) compression method. This method enables efficient compression of all…