Related papers: Robust chemical solver for fully-implicit simulati…
Computational modeling of multicellular systems may aid in untangling cellular dynamics and emergent properties of biological cell populations. A key challenge is to balance the level of model detail and the computational efficiency, while…
Simulating fluid-granular flows is crucial for understanding natural disasters, industrial processes, and visually realistic phenomena in computer graphics. These systems are challenging to simulate because of the strong nonlinear coupling…
The current paper reports on the implementation of a numerical solver on the Graphic Processing Units (GPU) to model reactive gas mixture with detailed chemical kinetics. The solver incorporates high-order finite volume methods for solving…
We consider various modeling levels for spatially homogeneous chemical reaction systems, namely the chemical master equation, the chemical Langevin dynamics, and the reaction-rate equation. Throughout we restrict our study to the case where…
Astrochemical models can be greatly simplified, with obvious computational advantages, if the reaction networks for key species can be reduced to a bare minimum. In addition, if chemical equilibrium holds, then simple analytical solutions…
The computation time for reservoir simulation is dominated by the linear solver. The sets of linear equations which arise in reservoir simulation have two distinctive features: the problems are usually highly anisotropic, with a dominant…
We introduce a simple and efficient algorithm for diffusion in smoothed particle hydrodynamics (SPH) simulations and apply it to the problem of chemical mixing. Based on the concept of turbulent diffusion, we link the diffusivity of a…
Continuum models to handle solvent and electrolyte effects in an effective way have a long tradition in quantum-chemistry simulations and are nowadays also being introduced in computational condensed-matter and materials simulations. A key…
All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-phase and surface processes. One important requirement is a sufficiently realistic and detailed description of the underlying intermolecular…
We propose a robust approximate solver for the hydro-elastoplastic solid material, a general constitutive law extensively applied in explosion and high speed impact dynamics, and provide a natural transformation between the fluid and solid…
A coarse-grained multi-blob description of polymer solutions is presented, based on soft, transferable effective interactions between bonded and non-bonded blobs. The number of blobs is chosen such that the blob density does not exceed…
Adaptive resolution schemes allow the simulation of a molecular fluid treating simultaneously different subregions of the system at different levels of resolution. In this work we present a new scheme formulated in terms of a global…
A lot of progress has been made in recent times for simulating accurately the ground state energy of small molecules and their potential energy surface, using quantum-classical hybrid computing architecture. While these single point energy…
Computational fluid dynamics is both a thriving research field and a key tool for advanced industry applications. The central challenge is to simulate turbulent flows in complex geometries, a compute-power intensive task due to the large…
Complex soft matter systems can be efficiently studied with the help of adaptive resolution simulation methods, concurrently employing two levels of resolution in different regions of the simulation domain. The non-matching properties of…
The microstructure of materials evolves through chemical reactions and mechanical stress, often strongly coupled in phenomena such as pressure solution or crystallization pressure. This article presents MASKE: a simulator to address the…
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…
Whereas it is experimentally known that the inclusion of nanoparticles in hydrogels can lead to a mechanical reinforcement, a detailed molecular understanding of the adhesion mechanism is still lacking. Here we use coarse-grained molecular…
A new method is presented for mesoscopic simulations of particle dispersions in liquid crystal solvents. It allows efficient first-principle simulations of the dispersions involving many particles with many-body interactions mediated by the…
This article presents a multi-physics methodology for the numerical simulation of physical systems that involve the non-linear interaction of multi-phase reactive fluids and elastoplastic solids, inducing high strain-rates and high…