Related papers: Computing the local pressure in molecular dynamics…
We describe a method to address efficiently problems of two-phase flow in the regime of low particle Reynolds number and negligible Brownian motion. One of the phases is an incompressible continuous fluid and the other a discrete…
A stochastic representation of the dynamics of open quantum systems, suitable for non-perturbative system-reservoir interaction, non-Markovian effects and arbitrarily driven systems is presented. It includes the case of driving on…
A physically consistent approach is considered for defining an external magnetic field as needed in computational fluid dynamics problems involving magnetohydrodynamics (MHD). The approach results in simple analytical formulae that can be…
Particles added to a fluid interface can be used as a surface stabilizer in the food, oil and cosmetic industries. As an alternative to rigid particles, it is promising to consider highly deformable particles that can adapt their…
In this work we present, for the first time, a computational fluid dynamics tool for the simulation of the metered discharge in a pressurized metered dose inhaler. The model, based on open-source software, adopts the Volume-Of-Fluid method…
We perform direct numerical simulations of a bi-disperse suspension of heavy spherical particles in forced, homogeneous, and isotropic three-dimensional turbulence. We compute the joint distribution of relative particle distances and…
We derive a formula to calculate the local change to the log of any density of states for smooth real observables. Using this in Monte-Carlo simulations, we are able to calculate the expectation value of the observable with a precision…
Interpreting molecular dynamics simulations usually involves automated classification of local atomic environments to identify regions of interest. Existing approaches are generally limited to a small number of reference structures and only…
In the context of the recently developed "equation-free" approach to the computer-assisted analysis of complex systems, we illustrate the computation of coarsely self-similar solutions. Dynamic renormalization and fixed point algorithms for…
Simulations at the atomic scale provide a direct and effective way to understand the mechanical properties of materials. In the regime of classical mechanics, simulations for the thermodynamic properties of metals and alloys can be done by…
The noise generated by the friction of two rough surfaces under weak contact pressure is usually called roughness noise. The underlying vibration which produces the noise stems from numerous instantaneous shocks (in the microsecond range)…
Many tools and techniques measure local structure in materials in contexts ranging from biology to geology. We provide a survey of those tools and metrics that are especially useful for analyzing particulate soft matter. The metrics we…
We discuss the spatiotemporal behavior of local density and its relation to dynamical heterogeneity in a highly supercooled liquid by using molecular dynamics simulations of a binary mixture with different particle sizes in two dimensions.…
Surface tension in drops has been investigated mainly from a thermodynamic standpoint, more rarely with kinetic methods. In the present work, this problem is studied in the framework of kinetic theory, starting from Sutherland's…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
Computational fluid dynamics is a direct modeling of physical laws in a discretized space. The basic physical laws include the mass, momentum and energy conservations, physically consistent transport process, and similar domain of…
We determine and compare structural, dynamical, and electronic properties of liquid water at near ambient conditions through density-functional molecular dynamics simulations, when using either plane-wave or atomic-orbital basis sets. In…
In interiors of celestial objects matter is subdued to extremely high values of pressure.Theoretical analysis of the behaviour of atoms and molecules under high pressure is a complex quantum mechanical and statistical problem. The aim of…
Lattice QCD simulations tend to become stuck in a single topological sector at fine lattice spacing or when using chirally symmetric overlap quarks. In such cases physical observables differ from their full QCD counterparts by finite volume…
There are many astrophysical and laboratory scenarios where kinetic effects play an important role. These range from astrophysical shocks and plasma shell collisions, to high intensity laser-plasma interactions, with applications to fast…