相关论文: DLBFoam: An open-source dynamic load balancing mod…
Triboelectric charging in particle-laden flows is a complex interplay of fluid and particle dynamics, collision mechanics, and electrostatics. In this study, we introduce triboFoam, an open-source solver built on the OpenFOAM framework,…
We present a simulation workflow for efficient investigations of the interplay between 3D lithium-ion electrode microstructures and electrochemical performance, with emphasis on lithium plating. Our approach addresses several challenges.…
The conditional diffusion model (CDM) enhances the standard diffusion model by providing more control, improving the quality and relevance of the outputs, and making the model adaptable to a wider range of complex tasks. However, inaccurate…
Simulation of fluid flows is crucial for modeling physical phenomena like meteorology, aerodynamics, and biomedicine. Classical numerical solvers often require fine spatiotemporal grids to satisfy stability, consistency, and convergence…
Within OpenFOAM, we develop a pressure-based solver for the Euler equations written in conservative form using density, momentum, and total energy as variables. Under simplifying assumptions, these equations are used to describe…
In this paper, we present a methodology to achieve high-fidelity simulations of chemically reacting hypersonic flows and demonstrate our numerical solver's capabilities on a selection of configurations. The numerical tools are developed…
Relative Binding Free Energy (RBFE) calculations are a cornerstone of rational hit-to-lead and lead optimization in modern drug discovery. However, the high computational cost and limited reliability in tackling large or complex molecular…
Many recent machine learning models rely on fine-grained dynamic control flow for training and inference. In particular, models based on recurrent neural networks and on reinforcement learning depend on recurrence relations, data-dependent…
Uncertainty quantification (UQ) is crucial in computational fluid dynamics to assess the reliability and robustness of simulations, given the uncertainties in input parameters. OpenLB is an open-source lattice Boltzmann method library…
Recent LLM-based agents have closed substantial portions of the scientific discovery loop in software-only machine-learning research, in chemistry, and in biology. Extending the same loop to high-fidelity physical simulators is harder,…
This paper provides open-source code that works as a viscometer of particle-based simulations of three-dimensional fluid-particle interaction systems, targetting slurry or suspension flow in chemical engineering. The smoothed dissipative…
Despite recent advancements in large language models (LLMs), their performance on complex reasoning problems requiring multi-step thinking and combining various skills is still limited. To address this, we propose a novel framework HDFlow…
Simflowny is an open platform which automatically generates efficient parallel code of scientific dynamical models for different simulation frameworks. Here we present major upgrades on this software to support simultaneously a quite…
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…
We present a non-iterative algorithm, FloatStepper, for coupling the motion of a rigid body and an incompressible fluid in computational fluid dynamics (CFD) simulations. The purpose of the algorithm is to remove the so-called added mass…
Molecular dynamics (MD) simulations are essential for understanding biomolecular systems but remain challenging to automate. Recent advances in large language models (LLM) have demonstrated success in automating complex scientific tasks…
We utilize the Open Accelerator (OpenACC) approach for graphics processing unit (GPU) accelerated particle-resolved thermal lattice Boltzmann (LB) simulation. We adopt the momentum-exchange method to calculate fluid-particle interactions to…
Realistic reservoir simulation is known to be prohibitively expensive in terms of computation time when increasing the accuracy of the simulation or by enlarging the model grid size. One method to address this issue is to parallelize the…
A conventional study of fluid simulation involves different stages including conception, simulation, visualization, and analysis tasks. It is, therefore, necessary to switch between different software and interactive contexts which implies…
Diffusion-based imitation learning improves Behavioral Cloning (BC) on multi-modal decision-making, but comes at the cost of significantly slower inference due to the recursion in the diffusion process. It urges us to design efficient…