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Detailed chemistry-based computational fluid dynamics (CFD) simulations are computationally expensive due to the solution of the underlying chemical kinetics system of ordinary differential equations (ODEs). Here, we introduce a novel…
Aerosol injectors applied in single-particle diffractive imaging experiments demonstrated their potential in efficiently delivering nanoparticles with high density. Continuous optimization of injector design is crucial for achieving…
Microfluidic devices have been the subject of considerable attention in recent years. The development of novel microfluidic devices, their evaluation, and their validation requires simulations. While common methods based on Computational…
We present a computational method for extreme-scale simulations of incompressible turbulent wall flows at high Reynolds numbers. The numerical algorithm extends a popular method for solving second-order finite differences Poisson/Helmholtz…
Scalable and efficient numerical simulations continue to gain importance, as computation is firmly established as the third pillar of discovery, alongside theory and experiment. Meanwhile, the performance of computing hardware grows through…
The low-variance direct simulation Monte Carlo (LVDSMC) is a powerful method to simulate low-speed rarefied gas flows. However, in the near-continuum flow regime, due to limitations on the time step and spatial cell size, it takes plenty of…
Sampling useful three-dimensional molecular structures along with their most favorable conformations is a key challenge in drug discovery. Current state-of-the-art 3D de-novo design flow matching or diffusion-based models are limited to…
In this work, we introduce DeepFlame, an open-source C++ platform with the capabilities of utilising machine learning algorithms and pre-trained models to solve for reactive flows. We combine the individual strengths of the computational…
In this paper, a unified gas-kinetic scheme (UGKS) with simplified multi-scale numerical flux is proposed for the thermodynamic non-equilibrium flow simulation involving the excitation of molecular vibrational degrees of freedom in all flow…
In this paper, the unified gas-kinetic wave-particle (UGKWP) method is further developed for diatomic gas with the energy exchange between translational and rotational modes for flow study in all regimes. The multiscale transport mechanism…
Turbulent flows and fluid-structure interactions (FSI) are ubiquitous in scientific and engineering applications, but their accurate and efficient simulation remains a major challenge due to strong nonlinearities, multiscale interactions,…
A computational fluid dynamics (CFD) simulation framework for fluid-flow prediction is developed on the Tensor Processing Unit (TPU) platform. The TPU architecture is featured with accelerated dense matrix multiplication, large high…
The simulation of thermochemical nonequilibrium for the atomic and molecular energy level populations in plasma flows requires a comprehensive modeling of all the elementary collisional and radiative processes involved. Coupling detailed…
We present UniFoil, a large publicly available universal airfoil dataset based on Reynolds-averaged Navier-Stokes (RANS) simulations. It contains over 500,000 samples spanning a wide range of Reynolds and Mach numbers, capturing both…
Molecular Dynamics (MD) simulations are essential for understanding the atomic-level behavior of molecular systems, giving insights into their transitions and interactions. However, classical MD techniques are limited by the trade-off…
Differentiable programming has emerged as a structural prerequisite for gradient-based inverse problems and end-to-end hybrid physics--machine learning in computational fluid dynamics. However, existing differentiable CFD platforms are…
Multiscale rarefied gas flows with moving boundaries pose significant challenges to the numerical simulation, where the primary difficulties involve robustly managing the mesh movement and ensuring computational efficiency across all flow…
Accurate numerical simulations of interaction between fluid and solid play an important role in applications. The task is challenging in practical scenarios as the media are usually highly heterogeneous with very large contrast. To overcome…
In this paper, we present a unified framework to simulate non-Newtonian behaviors. We combine viscous and elasto-plastic stress into a unified particle solver to achieve various non-Newtonian behaviors ranging from fluid-like to solid-like.…
We study efficient simulation of steady state for rarefied gas flow, which is modeled by the Boltzmann equation with BGK-type collision term. A nonlinear multigrid solver is proposed to resolve the efficiency issue by the following…