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Fluid-particle systems are very common in many natural processes and engineering applications. However, accurately and efficiently modelling fluid-particle systems with complex particle shapes is still a challenging task. Here, we present a…
Numerical homogenization for mechanical multiscale modeling by means of the finite element method (FEM) is an elegant way of obtaining structure-property relations, if the behavior of the constituents of the lower scale is well understood.…
Despite rapid improvements in the performance of central processing unit (CPU), the calculation cost of simulating chemically reacting flow using CFD remains infeasible in many cases. The application of the convolutional neural networks…
Phase field models have emerged as a powerful and flexible framework for simulating complex interface-driven phenomena across a wide range of scientific and engineering applications. In fracture mechanics, the phase field…
With increasing engineering demands, there need high order accurate schemes embedded with precise physical information in order to capture delicate small scale structures and strong waves with correct "physics". There are two families of…
A new computational method is presented to resolve hydrodynamic interactions acting on solid particles immersed in incompressible host fluids. In this method, boundaries between solid particles and host fluids are replaced with a continuous…
Recently, a new framework to compute the photoionization rate in streamer discharges accurately and efficiently using the integral form and the fast multipole method (FMM) was presented. This paper further improves the efficiency of this…
Developing engineering systems that rely on flow-induced reconfiguration, the phenomenon where a structure deforms under flow to reduce its drag, requires design tools that can predict the behavior of these flexible structures. Current…
We use lattice Boltzmann simulations, in conjunction with Ewald summation methods, to investigate the role of hydrodynamic interactions in colloidal suspensions of dipolar particles, such as ferrofluids. Our work addresses volume fractions…
Quantum computational fluid dynamics (QCFD) offers a promising alternative to classical computational fluid dynamics (CFD) by leveraging quantum algorithms for higher efficiency. This paper introduces a comprehensive QCFD method, including…
Accurately and efficiently simulating complex fluid dynamics is a challenging task that has traditionally relied on computationally intensive methods. Neural network-based approaches, such as convolutional and graph neural networks, have…
Kernel density estimation and kernel regression are powerful but computationally expensive techniques: a direct evaluation of kernel density estimates at $M$ evaluation points given $N$ input sample points requires a quadratic…
We introduce a coupled system of PDEs for the modeling of the fluid-fluid and fluid-solid interaction in a poroelastic material with a single static fracture. The fluid flow in the fracture is modeled by a lower-dimensional Darcy equation,…
QM/MM hybrid methods employ accurate quantum (QM) models only in regions of interest (defects) and switch to computationally cheaper interatomic potential (MM) models to describe the crystalline bulk. We develop two QM/MM hybrid methods for…
We introduce fluctuating hydrodynamics approaches on surfaces for capturing the drift-diffusion dynamics of particles and microstructures immersed within curved fluid interfaces of spherical shape. We take into account the interfacial…
Numerical simulations of merging compact objects and their remnants form the theoretical foundation for gravitational wave and multi-messenger astronomy. While Cartesian-coordinate-based adaptive mesh refinement is commonly used for…
Computational Fluid Dynamics (CFD) simulations are essential for analyzing and optimizing fluid flows in a wide range of real-world applications. These simulations involve approximating the solutions of the Navier-Stokes differential…
The implementation and validation of the adaptive buffered force QM/MM method in two popular packages, CP2K and AMBER are presented. The implementations build on the existing QM/MM functionality in each code, extending it to allow for…
There is great interest in numerical relativity simulations involving matter due to the likelihood that binary compact objects involving neutron stars will be detected by gravitational wave observatories in the coming years, as well as to…
In this paper we propose a numerical procedure for the quantification of uncertainties in wave-structure interaction. We utilise the smoothed particle hydrodynamics (SPH) scheme for modelling the wave mechanics, coupled one-way with a…