Related papers: Extending \textit{ab initio} plasma-surface simula…
The complexity of biological systems and processes, spanning molecular to macroscopic scales, necessitates the use of multiscale simulations to get a comprehensive understanding. Quantum mechanics/molecular mechanics (QM/MM) molecular…
Parallel multiphysics simulations often suffer from load imbalances originating from the applied coupling of algorithms with spatially and temporally varying workloads. It is thus desirable to minimize these imbalances to reduce the time to…
Soft interfaces can mediate interactions between particles bound to them. The force transmitted through the surface geometry on a particle may be expressed as a closed line integral of the surface stress tensor around that particle. This…
Harnessing modern parallel computing resources to achieve complex multi-physics simulations is a daunting task. The Multiphysics Object Oriented Simulation Environment (MOOSE) aims to enable such development by providing simplified…
We propose a method for multi-scale hybrid simulations of molecular dynamics (MD) and computational fluid dynamics (CFD). In the method, usual lattice-mesh based simulations are applied for CFD level, but each lattice is associated with a…
Sintering, as a thermal process at elevated temperature below the melting point, is widely used to bond contacting particles into engineering products such as ceramics, metals, polymers, and cemented carbides. Modelling and simulation as…
The properties of the interface between solid and melt are key to solidification and melting, as the interfacial free energy introduces a kinetic barrier to phase transitions. This makes solidification happen below the melting temperature,…
We review the current status of the field of atom-surface interactions, with an emphasis on the regimes specific to atom chips. Recent developments in theory and experiment are highlighted. In particular, atom-surface interactions define…
Turbulence in fluids, gases, and plasmas remains an open problem of both practical and fundamental importance. Its irreducible complexity usually cannot be tackled computationally in a brute-force style. Here, we combine Large Eddy…
The combination of theory and simulation is necessary in the investigation of properties of complex systems where each method alone cannot do the task properly. Theory needs simulation to test ideas and to check approximations. Simulation…
Simulation models are an absolute necessity in the human and social sciences, which can only very exceptionally use experimental science methods to construct their knowledge. Models enable the simulation of social processes by replacing the…
The interaction of mass-selected atomic clusters and nanoparticles with surfaces attracts strong interest in view of fundamental research and technological applications. Understanding dynamics of the deposition process is important for…
In many plasmas, in particular in space science, protons govern much of the essential physics. Minority ions, suprathermal tails, and electrons at times account for additional details. However, electron effects usually appear on much…
This paper has two main parts. The first one presents a direct path from microscopic dynamics to Debye screening, Landau damping and collisional transport. It shows there is more simplicity in microscopic plasma physics than previously…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
Modeling the mechanics of fluid in complex scenes is vital to applications in design, graphics, and robotics. Learning-based methods provide fast and differentiable fluid simulators, however most prior work is unable to accurately model how…
Explicit simulations of fluid mixtures of highly size-dispersed particles are constrained by numerical challenges associated with identifying pair-interaction neighbors. Recent algorithmic developments have ameliorated these difficulties to…
Particle methods are less computationally efficient than grid based numerical solution of the Navier Stokes equation. However, they have important advantages including rigorous mass conservation, momentum conservation and isotropy. In…
The recent advancement of quantum computer hardware offers the potential to simulate quantum many-body systems beyond the capability of its classical counterparts. However, most current works focus on simulating the ground-state properties…
Heliospheric plasmas require multi-scale and multi-physics considerations. On one hand, MHD codes are widely used for global simulations of the solar-terrestrial environments, but do not provide the most elaborate physical description of…