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An advanced Volume of Fluid (VOF) method is presented that enables performant three-dimensional Direct Numerical Simulations (DNS) of the interaction of two immiscible fluids in a gaseous environment with large topology changes, e.g.,…
An integrated simulation approach fully based upon particle-in-cell (PIC) model is proposed, which involves both fast particle generation via laser solid-density plasma interaction and transport and energy deposition of the particles in…
Dense particle suspensions are promising candidates for next-generation Concentrated Solar Power (CSP) receivers, enabling operating temperatures above 800 degrees C. However, accurate modeling of the rheological behavior of granular flows…
In this work, a coarse-graining method previously proposed by the authors in a companion paper based on solving diffusion equations is applied to CFD-DEM simulations, where coarse graining is used to obtain solid volume fraction, particle…
Sparse representations of atmospheric aerosols are needed for efficient regional- and global-scale chemical transport models. Here we introduce a new framework for representing aerosol distributions, based on the quadrature method of…
A procedure is presented to estimate the diffusion coefficient of a uniform patch of argon gas in a uniform background of helium gas. Molecular Dynamics (MD) simulations of the two gases interacting through the Lennard-Jones potential are…
Molecular dynamics (MD) has long been the de facto choice for simulating complex atomistic systems from first principles. Recently deep learning models become a popular way to accelerate MD. Notwithstanding, existing models depend on…
Numerical simulations to evaluate thoracic aortic hemodynamics include a computational fluid dynamic (CFD) approach or fluid-structure interaction (FSI) approach. While CFD neglects the arterial deformation along the cardiac cycle by…
Despite the remarkable generative capabilities of diffusion models, their integration into safety-critical or scientifically rigorous applications remains hindered by the need to ensure compliance with stringent physical, structural, and…
End-to-end optimization, which simultaneously optimizes optics and algorithms, has emerged as a powerful data-driven method for computational imaging system design. This method achieves joint optimization through backpropagation by…
Many modern production and measurement facilities incorporate multiphase systems at low pressures. In this region of flows at small, non-zero Knudsen- and low Mach numbers the classical mesoscopic Monte Carlo methods become increasingly…
The complexity of combustion simulations demands the latest high-performance computing tools to accelerate its time-to-solution results. A current trend on HPC systems is the utilization of CPUs with SIMD or vector extensions to exploit…
Developing efficient path integral (PI) methods for atomistic simulations of vibrational spectra in heterogeneous condensed phases and interfaces has long been a challenging task. Here, we present the h-CMD method, short for hybrid centroid…
Here, we review the basic concepts and applications of the phase-field-crystal (PFC) method, which is one of the latest simulation methodologies in materials science for problems, where atomic- and microscales are tightly coupled. The PFC…
Discrete particle simulations are widely used to study large-scale particulate flows in complex geometries where particle-particle and particle-fluid interactions require an adequate representation but the computational cost has to be kept…
Generative diffusion models have achieved remarkable success in producing high-quality images. However, these models typically operate in continuous intensity spaces, diffusing independently across pixels and color channels. As a result,…
Computational fluid dynamics (CFD) can be used to simulate vascular haemodynamics and analyse potential treatment options. CFD has shown to be beneficial in improving patient outcomes. However, the implementation of CFD for routine clinical…
Accelerated molecular dynamics (MD) simulations are implemented to model the sliding process of AFM experiments at speeds close to those found in experiment. In this study the hyperdynamics method, originally devised to extend MD time…
Electron self-injection and acceleration until dephasing in the blowout regime is studied for a set of initial conditions typical of recent experiments with 100 terawatt-class lasers. Two different approaches to computationally efficient,…
A novel multiscale numerical method is developed to accelerate direct simulation Monte Carlo (DSMC) simulations for polyatomic gases with internal energy. This approach applies the general synthetic iterative scheme to stochastic…