Related papers: Computing the local pressure in molecular dynamics…
Simulating quantum systems in a finite volume is a powerful theoretical tool to extract information about them. Real-world properties of the system are encoded in how its discrete energy levels change with the size of the volume. This…
The asymmetrically mounted flat plasma actuator is studied using a self-consistent 2-DIM fluid model at atmospheric pressure. The computational model use the drift-diffusion approximation and a simple plasma phenomenological kinetic model.…
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…
We use molecular dynamics simulations to study the evaporation of particle-laden droplets on a heated surface. The droplets are composed of a Lennard-Jones fluid containing rigid particles which are spherical sections of an atomic lattice,…
The extraction of inhomogeneous 3-dimensional densities around tagged solutes from molecular simulations is known to have a very high computational cost because this is traditionally performed by collecting histograms, with each discrete…
In this paper we show results of numerical simulations for the turbulence in the interstellar medium. These results were obtained using a Riemann solver-free numerical scheme for high-Mach number hyperbolic equations. Here we especially…
The static friction between crystalline surfaces separated by a molecularly thin layer of adsorbed molecules is calculated using molecular dynamics simulations. These molecules naturally lead to a finite static friction that is consistent…
In order to understand the physics phenomea on the fundamental aspects, the software simulations are a good exercise to succed in this way. Some work of heat transport and molecular physics laboratory are studied in a comparative mode…
The biomolecules in and around a living cell -- proteins, nucleic acids, lipids, carbohydrates -- continuously sample myriad conformational states that are thermally accessible at physiological temperatures. Simultaneously, a given…
Enhanced sampling algorithms have emerged as powerful methods to extend the utility of molecular dynamics simulations and allow the sampling of larger portions of the configuration space of complex systems in a given amount of simulation…
We have developed a simulation model to describe particle adsorption to and desorption from liquid interfaces. Using this model we formulate a closed interfacial equation of state for repulsive elastic spheres. The effect of a long-range…
In transitions between different environmental settings, a molecular system inevitably undergoes a range of detectable changes, and the ability to accurately simulate such responses, e.g., in the form of shifts to molecular energies,…
In this paper, we explore osmotic transport by means of molecular dynamics (MD) simulations. We first consider osmosis through a membrane, and investigate the reflection coefficient of an imperfectly semi-permeable membrane, in the dilute…
We compare experimental data and numerical simulations for the dynamics of inertial particles with finite density in turbulence. In the experiment, bubbles and solid particles are optically tracked in a turbulent flow of water using an…
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…
We numerically investigate non-local effects on inhomogeneous flows of soft athermal disks close to but below their jamming transition. We employ molecular dynamics to simulate Kolmogorov flows, in which a sinusoidal flow profile with fixed…
We provide local formulas for the pressure of incompressible fluids. The pressure can be expressed in terms of its average and averages of squares of velocity increments in arbitrary small neighborhoods. As application, we give a brief…
A comprehensive scheme for the spatial discretisation of continuity equation, momentum advection and normal and shear stresses at the fluid interfaces is presented for numerically simulating the incompressible two phase flows based on the…
We consider dynamically constrained Monte-Carlo dynamics and show that this leads to the generation of long ranged effective interactions. This allows us to construct a local algorithm for the simulation of charged systems without ever…
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…