计算物理
The most rigorous physical description of non-equilibrium gas dynamics is rooted in the numerical solution of the Boltzmann equation. Yet, the large number of degrees of freedom and the wide range of both spatial and temporal scales render…
Many biological processes occur on time scales longer than those accessible to molecular dynamics simulations. Identifying collective variables (CVs) and introducing an external potential to accelerate them is a popular approach to address…
Surface roughness plays a crucial role in the accuracy of indentation experiments used to measure the elastic properties of materials. In this study, we present a computational analysis of how surface roughness, represented explicitly by…
The vector electric-field Helmholtz equation, containing cross-polarization terms, is factored to produce both pseudo-differential and exponential operator forms of a three-dimensional, one-way, vector, wave equation for propagation through…
Accurately determining the effective Hubbard parameter $(U_{eff})$ in Density Functional Theory plus U (DFT+U) remains a significant challenge, often relying on empirical methods or linear response theory, which frequently fail to predict…
Accurate simulations of sound propagation in narrow geometries need to account for viscous and thermal losses. In this respect, effective boundary conditions that model viscothermal losses in frequency-domain acoustics have recently gained…
Time domain simulations of electromagnetic problems are highly valuable in engineering applications, as they allow for the analysis of transient behavior and broadband responses. These simulations utilize time stepping schemes, where each…
In molecular physics, it is often necessary to average over the orientation of molecules when calculating observables, in particular when modelling experiments in the liquid or gas phase. Evaluated in terms of Euler angles, this is closely…
Motivated by a heat radiative transport equation, we consider a particle undergoing collisions in a space-time domain and propose a method to sample its escape time, space and direction from the domain. The first step of the procedure is an…
We propose a novel dual physics-informed neural network for topology optimization (DPNN-TO), which merges physics-informed neural networks (PINNs) with the traditional SIMP-based topology optimization (TO) algorithm. This approach leverages…
Radiative transfer interactions with material ablation are critical contributors to vehicle heating during high-altitude, high-velocity atmospheric entry. However, the inherent complexity of fully coupled multi-physics models often…
This work presents a novel framework for physically consistent model error characterization and operator learning for reduced-order models of non-equilibrium chemical kinetics. By leveraging the Bayesian framework, we identify and infer…
Capillary droplets form due to surface tension when two immiscible fluids are mixed. We describe the motion of gravity-driven capillary droplets flowing through narrow constrictions and obstacle arrays in both simulations and experiments.…
Partial-differential-equation (PDE)-constrained optimization is a well-worn technique for acquiring optimal parameters of systems governed by PDEs. However, this approach is limited to providing a single set of optimal parameters per…
This paper explores the mechanical behaviour of the composite materials used in modern lithium-ion battery electrodes. These contain relatively high modulus active particle inclusions within a two-component matrix of liquid electrolyte…
Nonintrusive projection-based reduced order models (ROMs) are essential for dynamics prediction in multi-query applications where access to the source of the underlying full order model (FOM) is unavailable; that is, FOM is a black-box.…
In this work, we propose to use the Reduced-Basis Method (RBM) as a model order reduction approach to solve Maxwell's equations in electromagnetic (EM) scatterers based on plasma to build a metasurface, taking into account a parameter,…
In this article, we introduce a new method which allows utilizing all the available sub-stencils of a WENO scheme to increase the accuracy of the numerical solution of conservation laws while preserving the non-oscillatory property of the…
McXtrace is an established Monte Carlo based ray-tracing tool to simulate synchrotron beamlines and X-ray laboratory instruments. This work explains and demonstrates the new capability of GPU-accelerated McXtrace ray-tracing simulations.…
We study the large-scale dynamics of event chain Monte Carlo algorithms in one dimension, and their relation to the true self-avoiding walk. In particular, we study the influence of stress, and different forms of interaction on the…