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In the present work, a high order finite element type residual distribution scheme is designed in the framework of multidimensional compressible Euler equations of gas dynamics. The strengths of the proposed approximation rely on the…
We develop a novel method of replica-exchange molecular dynamics (REMD) simulation, mass-scaling REMD (MSREMD) method, which improves trajectory accuracy at high temperatures, and thereby contributes to numerical stability. In addition, the…
The application of immersed boundary methods in static analyses is often impeded by poorly cut elements (small cut elements problem), leading to ill-conditioned linear systems of equations and stability problems. While these concerns may…
Stochastic programming can be applied to consider uncertainties in energy system optimization models for capacity expansion planning. However, these models become increasingly large and time-consuming to solve, even without considering…
Estimating the effective energy, $E_\text{eff}$ of a stationary probability distribution is a challenge for non-equilibrium steady states. Its solution could offer a novel framework for describing and analyzing non-equilibrium systems. In…
We consider a small Hamiltonian system strongly interacting with a much larger Hamiltonian system (the bath), while being driven by both a time-dependent control parameter and non-conservative forces. The joint system is assumed to be…
The Poisson-Boltzmann equation (PBE) is an implicit solvent continuum model for calculating the electrostatic potential and energies of ionic solvated biomolecules. However, its numerical solution remains a significant challenge due strong…
For conventional smoothed particle hydrodynamics (SPH), obtaining the static solution of a problem is time-consuming. To address this drawback, we propose an efficient dynamic relaxation method by adding large artificial-viscosity-based…
This paper employs a Bose-Einstein condensates to simulate the dynamical response of bound electrons in a strongly oscillating pulsed laser field. We investigate the excitation dynamics of Bose-Einstein condensates with repulsive…
The problem of observing rare events is pervasive among the molecular dynamics community and an array of different types of methods are commonly used to accelerate these long timescale processes. Typically, rare event acceleration methods…
An equation-by-equation (EBE) method is proposed to solve a system of nonlinear equations arising from the moment constrained maximum entropy problem of multidimensional variables. The design of the EBE method combines ideas from homotopy…
Large molecular dynamics simulations (millions of atoms, tens of microseconds, thousands of processors) hit the strong scalability wall: simulation on twice as many processors does not take half the time. Inspired by large N-body space…
We propose a novel numerical approach for nonlocal diffusion equations [8] with integrable kernels, based on the relationship between the backward Kolmogorov equation and backward stochastic differential equations (BSDEs) driven by L\`{e}vy…
In renewable power-to-ammonia (ReP2A) systems, the intermittency of wind and solar generation propagates through electrolytic hydrogen production and induces thermal instability in the ammonia synthesis reactor (ASR). The resulting…
Computer simulations of model systems are widely used to explore striking phenomena in promising applications spanning from physics, chemistry, biology, to materials science and engineering. The long range electrostatic interactions between…
Electrons are the carriers of heat and electricity in materials, and exhibit abundant transport phenomena such as ballistic, diffusive, and hydrodynamic behaviors in systems with different sizes. The electron Boltzmann transport equation…
Electro-energy-reaction-diffusion systems are thermodynamically consistent continuum models for reaction-diffusion processes that account for temperature and electrostatic effects in a way that total charge and energy are conserved. The…
We propose a simple, efficient and accurate numerical method for simulating the dynamics of rotating Bose-Einstein condensates (BECs) in a rotational frame with/without a long-range dipole-dipole interaction. We begin with the…
We review our work on the application of the renormalization-group method to obtain first- and second-order relativistic hydrodynamics of the relativistic Boltzmann equation (RBE) as a dynamical system, with some corrections and new…
We derive and analyze well-posed, energy- and entropy-stable boundary conditions (BCs) for the two-dimensional linear and nonlinear rotating shallow water equations (RSWE) in vector invariant form. The focus of the study is on subcritical…