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We present a distilled multi-time-step (DMTS) strategy to accelerate molecular dynamics simulations using foundation neural network models. DMTS uses a dual-level neural network where the target accurate potential is coupled to a simpler…
This work describes three diffuse-interface methods for the simulation of immiscible, compressible multiphase fluid flows and elastic-plastic deformation in solids. The first method is the localized-artificial-diffusivity approach of Cook…
The numerical simulation of multiphase flows involving dispersed components with large scale disparities, such as the collisions between millimeter-sized bubbles and micron-sized mineral particles in flotation, poses a significant…
In molecular simulations, efficient methods for investigating equilibration and slow relaxation in dense systems are crucial yet challenging. This study focuses on the diffusional characteristics of monodisperse hard disk systems at…
We present explicit methods for simulating diffusions whose generator is self-adjoint with respect to a known (but possibly not normalizable) density. These methods exploit this property and combine an optimized Runge-Kutta algorithm with a…
A new class of implicit-explicit (IMEX) methods combined with a p-adaptive mixed finite element formulation is proposed to simulate the diffusion of reacting species. Hierarchical polynomial functions are used to construct an…
Generative modeling within constrained sets is essential for scientific and engineering applications involving physical, geometric, or safety requirements (e.g., molecular generation, robotics). We present a unified framework for…
Gibson scaling and related properties of flame-surface geometry in turbulent premixed combustion are demonstrated using a novel computational model, Deterministic Turbulent Mixing (DTM). In DTM, turbulent advection is represented by a…
The main objective of this paper is to present a generic modelling framework, for the diffusive mass transport through the turbulent, reactive boundary layer of multi-component fluid mixtures that precipitate on the wall. The modelling is…
The phenomena of diffusion in multicomponent (more than two components) mixtures are very universal in both science and engineering, and from mathematical point of view, they are usually described by the Maxwell-Stefan (MS) based continuum…
An unconfined strongly swirled flow is investigated to study the effect of hydrogen addition on upstream flame propagation in a methane-air premixed flame using Large Eddy Simulation (LES) with a Thickened Flame (TF) model. A…
In theory, diffusion curves promise complex color gradations for infinite-resolution vector graphics. In practice, existing realizations suffer from poor scaling, discretization artifacts, or insufficient support for rich boundary…
The relationship between the spatiotemporal distribution of oxygen transport and blood flow dynamics, accounting for the motion and deformation of individual red blood cells (RBCs), is of fundamental importance for understanding…
The increasing application of cardiorespiratory simulations for diagnosis and surgical planning necessitates the development of computational methods significantly faster than the current technology. To achieve this objective, we leverage…
A variety of simulation methodologies have been used for modeling reaction-diffusion dynamics -- including approaches based on Differential Equations (DE), the Stochastic Simulation Algorithm (SSA), Brownian Dynamics (BD), Green's Function…
Diffusion transformers have gained significant attention in recent years for their ability to generate high-quality images and videos, yet still suffer from a huge computational cost due to their iterative denoising process. Recently,…
Machine learning methods, such as diffusion models, are widely explored as a promising way to accelerate high-fidelity fluid dynamics computation via a super-resolution process from faster-to-compute low-fidelity input. However, existing…
Diffusion transformers have shown significant effectiveness in both image and video synthesis at the expense of huge computation costs. To address this problem, feature caching methods have been introduced to accelerate diffusion…
In this paper we present results of direct numerical simulations of lean hydrogen/air flames freely propagating in a planar narrow channel with varying flow rate, using detailed chemistry and transport and including heat losses through the…
The problem of a spatially discontinuous diffusion coefficient ($D(\boldsymbol x)$) is one that may be encountered in hydrogeologic systems due to natural geological features or as a consequence of numerical discretization of flow…