Related papers: Computing the local pressure in molecular dynamics…
We present an efficient, accurate, and robust method for simulation of dense suspensions of deformable and rigid particles immersed in Stokesian fluid in two dimensions. We use a well-established boundary integral formulation for the…
Calculating one-body density profiles in equilibrium via particle-based simulation methods involves counting of events of particle occurrences at (histogram-resolved) space points. Here we investigate an alternative method based on a…
We introduce a method to sample the orientational distribution function in computer simulations. The method is based on the exact torque balance equation for classical many-body systems of interacting anisotropic particles in equilibrium.…
Computer simulation is an important tool for scientific progress, especially when lab experiments are either extremely costly and difficult or lack the required resolution. However, all of the simulation methods come with limitations. In…
Physical systems are modelled and investigated within simulation software in an increasing range of applications. In reality an investigation of the system is often performed by empirical test scenarios which are related to typical…
Local models of gaseous accretion discs have been successfully employed for decades to describe an assortment of small-scale phenomena, from instabilities and turbulence, to dust dynamics and planet formation. For the most part, they have…
The chemical dynamics scene is the most important application of computer simulation. We show that electrons jump between potential holes of different depths (new molecular orbits, hybrid atomic orbits with different energies) under the…
First principles calculations based on density functional theory, with generalised gradient corrections and ultrasoft pseudopotentials, have been used to simulate solid and liquid aluminium in direct coexistence at zero pressure.…
Suspensions with fiber-like particles in the low Reynolds number regime are modeled by two different approaches that both use a Lagrangian representation of individual particles. The first method is the well-established formulation based on…
The problem of successfully simulating ionic fluids at low temperature and low density states is well known in the simulation literature: using conventional methods, the system is not able to equilibrate rapidly due to the presence of…
We introduce an event-driven simulation scheme for overdamped dynamics of frictionless hard spheres subjected to external forces, neglecting hydrodynamic interactions. Our event-driven approach is based on an exact equation of motion which…
In the simulation of biological molecules, it is customary to impose constraints on the fastest degrees of freedom to increase the time step. The evaluation of the involved constraint forces must be performed in an efficient manner, for…
Robust empirical constitutive laws for granular materials in air or in a viscous fluid have been expressed in terms of timescales based on the dynamics of a single particle. However, some behaviours such as viscosity bifurcation or shear…
Two-dimensional Molecular Dynamics simulations are used to model the free surface flow of spheres falling down an inclined chute. The interaction between the particles in our model is assumed to be subjected to the Hertzian contact force…
Direct Monte Carlo simulations of the Enskog-Boltzmann equation for a spatially uniform system of smooth inelastic spheres are performed. In order to reach a steady state, the particles are assumed to be under the action of an external…
Optimal prediction approximates the average solution of a large system of ordinary differential equations by a smaller system. We present how optimal prediction can be applied to a typical problem in the field of molecular dynamics, in…
Simulations inform all aspects of modern astrophysical research, ranging in scale from 1D and 2D test problems that can run in seconds on an astronomer's laptop all the way to large-scale 3D calculations that run on the largest…
Cerebral autoregulation plays a key physiological role by limiting blood flow changes in the face of pressure fluctuations. Although the involved cellular processes are mechanically driven, the quantification of haemodynamic forces in…
Methods of Computational Fluid Dynamics are applied to simulate pulsatile blood flow in human vessels and in the aortic arch. The non-Newtonian behaviour of the human blood is investigated in simple vessels of actual size. A detailed…
We introduce a family of local inhomogeneous mark-weighted summary statistics, of order two and higher, for general marked point processes. Depending on how the involved weight function is specified, these summary statistics capture…