相关论文: Intermixing in Cu/Co: molecular dynamics simulatio…

We discuss a method to calculate with quantum molecular dynamics simulations the rate of energy exchanges between electrons and ions in two-temperature plasmas, liquid metals and hot solids. Promising results from this method were recently…

A molecular dynamics (MD) simulation of planar Couette flow is presented for the minimal channel in which turbulence structures can be sustained. Evolution over a single breakdown and regeneration cycle is compared to computational fluid…

This work presents a novel flow-based molecular communication (MC) testbed using spectral sensing and ink intensity estimation to enable real-time multi-molecule (MUMO) transmission. MUMO communication opens up crucial opportunities for…

The molecular dynamics (MD) approach is an effective tool for investigating atomistic dynamical phenomena at the surface of materials under strong laser irradiation. Therefore, numerous laser ablation MD simulation studies have been…

Turbulent diffuse molecular clouds can exhibit complicated morphologies caused by the interactions among radiation, chemistry, fluids, and fields. We performed full 3D simulations for turbulent diffuse molecular interstellar media,…

Classical Molecular Dynamics (MD) simulations are employed as a tool to investigate structural properties of ice crystals under several temperature and pressure conditions. All ice crystal phases are analyzed by means of a computational…

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…

Understanding and controlling the chemical states both in the bulk and at the interfaces of complex oxide thin films is essential for engineering a wide range of electronic, optical, and magnetic functionalities, which arise through…

The photo-induced desorption and oxidation of CO on Ru(0001) is simulated using ab initio molecular dynamics with electronic friction that accounts for the non-equilibrated excited electrons and phonons. Different (O,CO) coverages are…

Molecular dynamics simulations are often used to study sputtering and thin film growth. Compressive stresses in these thin films are generally assumed to be caused by a combination of forward sputtered (peened) built-in particles and…

Adsorption of dimers is modelled using random sequential adsorption algorithm. The interaction between molecules is given by screened electrostatic potential. The paper focuses on the properties of adsorbed monolayers as well as the…

We present a quantum mechanical / molecular mechanics (QM/MM) to tackle chemical reactions with substantial molecular reorganization. For this, molecular dynamics simulations with smoothly switched interaction models are used to suggest…

Translational diffusion coefficients are routinely estimated from molecular dynamics simulations. Linear fits to mean squared displacement (MSD) curves have become the de facto standard, from simple liquids to complex biomacromolecules.…

Moderate or intense low-oxygen dilution (MILD) combustion is achieved by strongly diluting and preheating the reactants through mixing with hot combustion products before ignition. To better understand how fuel/air/product mixing and…

In this paper, we will describe some of the recent experimental measurements [1, 2, 3] performed at CESRTA [4], and the supporting simulations, which probe the interaction of the electron cloud with the stored beam. These experiments have…

We present a procedure for enhanced sampling of molecular dynamics simulations through informed stochastic resetting. Many phenomena, such as protein folding and crystal nucleation, occur over time scales that are inaccessible in standard…

We use molecular dynamics simulations to unravel the physics underpinning the light-induced density changes caused by the dynamic trans-cis-trans isomerization cycles of azo-mesogens embedded in a liquid crystal polymer network, an…

In a recent publication [B. Schuette, S. Bauch et al., accepted for publication in Phys. Rev. Lett. 2012] it was demonstrated both, experimentally and theoretically, that Auger electrons are subject to an energetic chirp if a…

We use a numerical electromagnetic simulation software to investigate a filtering device consisting of a small dimensional microstrips embedded with a thin layer of ferromagnetic material and we compare our results to experimental results.…

An elaborate least-squares variational technique is proposed for obtaining improved continuum wavefunctions of Auger electrons emitted from arbitrary systems the electronic structures of which are determined via one of the computer codes…