Related papers: Particle-based simulation of non-elementary bimole…
The most difficult aspect of the realistic modeling of granular materials is how to capture the real shape of the particles. Here we present a method to simulate granular materials with complex-shaped particles. The particle shape is…
Understanding molecular structure, dynamics, and reactivity requires bridging processes that occur across widely separated time scales. Conventional molecular dynamics simulations provide atomistic resolution, but their femtosecond time…
We introduce a semi-implicit Milstein approximation scheme for some class of non-colliding particle systems modeled by systems of stochastic differential equations with non-constant diffusion coefficients. We show that the scheme converges…
This article addresses reaction networks in which spatial and stochastic effects are of crucial importance. For such systems, particle-based models allow us to describe all microscopic details with high accuracy. However, they suffer from…
In this paper, we present a unified framework to simulate non-Newtonian behaviors. We combine viscous and elasto-plastic stress into a unified particle solver to achieve various non-Newtonian behaviors ranging from fluid-like to solid-like.…
To accurately reproduce measurements from the real world, simulators need to have an adequate model of the physical system and require the parameters of the model be identified. We address the latter problem of estimating parameters through…
This work proposes stochastic partial differential equations (SPDEs) as a practical tool to replicate clustering effects of more detailed particle-based dynamics. Inspired by membrane-mediated receptor dynamics on cell surfaces, we…
An adpative integration technique for time advancement of particle motion in the context of coupled computational fluid dynamics (CFD) - discrete element method (DEM) simulations is presented in this work. CFD-DEM models provide an accurate…
The study of an optical beam interacting with material structures is a fundamental of nanophotonics. Computational electromagnetic solvers facilitate the rapid calculation of the scattering from material structures with arbitrary geometry…
Binary droplet collisions are of importance in a variety of practical applications comprising dispersed two-phase flows. The background of our research is the prediction of properties of particulate products formed in spray processes. To…
Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations…
Molecular dynamics simulations are an important tool for describing the evolution of a chemical system with time. However, these simulations are inherently held back either by the prohibitive cost of accurate electronic structure theory…
A new approach to simulating warm and hot dense matter that combines density functional theory based calculations of the electronic structure to classical molecular dynamics simulations with pair interaction potentials is presented. The new…
Biochemical signalling cascades transduce extracellular stimuli into cellular responses through sequences of discrete, node-to-node activations. While signal fidelity depends critically on local interaction kinetics, the mechanisms…
The quasi-neutral hybrid model with kinetic ions and fluid electrons is a promising approach for bridging the inherent multi-scale nature of many problems in space and laboratory plasmas. Here, a novel, implicit, particle-in-cell based…
A corpuscular simulation model of optical phenomena that does not require the knowledge of the solution of a wave equation of the whole system and reproduces the results of Maxwell's theory by generating detection events one-by-one is…
Particle stabilized emulsions are ubiquitous in the food and cosmetics industry, but our understanding of the influence of microscopic fluid-particle and particle-particle interactions on the macroscopic rheology is still limited. In this…
This article presents the development and validation of a hybrid multi-sphere discrete element framework - Rigid3D, for the simulation of granular systems with arbitrarily shaped particles in 3D space. In this DEM framework, a non-spherical…
We present a mathematical model of polymer bilayers that undergo large bending deformations when actuated by non-mechanical stimuli such as thermal effects. The simple model captures a large class of nonlinear bending effects and can be…
We numerically and analytically investigate the behavior of a non-equilibrium phase transition in the second Schl\"ogl autocatalytic reaction scheme. Our model incorporates both an interaction-induced phase separation and a bifurcation in…