Related papers: Event-driven Molecular Dynamics of Soft Particles
A thermodynamically consistent particle-based model for fluid dynamics with continuous velocities and a non-ideal equation of state is presented. Excluded volume interactions are modeled by means of biased stochastic multiparticle…
We suggest a simple model for the dynamics of granular particles in suspension which is suitable for an event driven algorithm, allowing to simulate $N=\mathcal{O}(10^6)$ particles or more. As a first application we consider a dense…
We examine the performance of various commonly used integration schemes in dissipative particle dynamics simulations. We consider this issue using three different model systems, which characterize a variety of different conditions often…
We report a new theory of dissipative forces acting between colliding viscoelastic bodies. The impact velocity is assumed not to be large, to avoid plastic deformations and fragmentation at the impact. The bodies may be of an arbitrary…
We experimentally examine the dynamics of two-particle collisions occuring on a surface. We find that in two-particle collisions a standard coefficient of restitution model may not capture crucial dynamics of this system. Instead, for a…
The purpose of this work is to use active particles to study the effect of facilitation on supercooled liquids. To this end we investigate the behavior of a model supercooled liquid doped with intermittently active and intermittently slowed…
We present a new particle-based (discrete element) numerical method for the simulation of granular dynamics, with application to motions of particles on small solar system body and planetary surfaces. The method employs the parallel N-body…
A new approach is developed to integrate numerically the equations of motion for systems of interacting rigid polyatomic molecules. With the aid of a leapfrog framework, we directly involve principal angular velocities into the integration,…
Model calculations that include the effects of irreversible, environmental couplings on top of a coupled-channels dynamical description of the collision of two complex nuclei are presented. The Liouville-von Neumann equation for the…
The hydrodynamics of granular gases of viscoelastic particles, whose collision is described by an impact-velocity dependent coefficient of restitution, is developed using a modified Chapman-Enskog approach. We derive the hydrodynamic…
The Equation-Free approach to efficient multiscale numerical computation marries trusted micro-scale simulations to a framework for numerical macro-scale reduction -- the patch dynamics scheme. A recent novel patch scheme empowered the…
Molecular dynamics is a powerful tool for studying the thermodynamics and kinetics of complex molecular events. However, these simulations can rarely sample the required time scales in practice. Transition path sampling overcomes this…
Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive power but its computational cost is dominated…
Quantum mechanics based ab-initio molecular dynamics (MD) simulation schemes offer an accurate and direct means to monitor the time-evolution of materials. Nevertheless, the expensive and repetitive energy and force computations required in…
Using molecular dynamics simulations, we show that an asymmetrically shaped nanoparticle in dilute solution possesses a spontaneously curved trajectory within finite time interval, instead of the generally expected random walk. This…
Modeling membrane interactions with arbitrarily shaped colloidal particles, such as environmental micro- and nanoplastics, at the cell scale remains particularly challenging, owing to the complexity of particle geometries and the need to…
Smoothed Dissipative Particle Dynamics (SDPD) is a mesoscopic particle method which allows to select the level of resolution at which a fluid is simulated. The numerical integration of its equations of motion still suffers from the lack of…
The control of energy dissipation in non-spherical particle contact remains an unresolved problem. Unlike spherical contact, where the interaction reduces to a one-dimensional normal oscillator, both the effective inertia and the effective…
Our ability to numerically model and understand the complex flow behavior of solid-bearing suspensions has increased significantly over the last couple of years, partly due to direct numerical simulations that compute flow around individual…
We provide a numerical study of the macroscopic model of [3] derived from an agent-based model for a system of particles interacting through a dynamical network of links. Assuming that the network remodelling process is very fast, the…