Search results for "Computational physics"

Wide area monitoring of sustained oscillations using double-stage mode decomposition

2018

Approximate 3-Dimensional Electrical Impedance Imaging

2001

We discuss a new approach to three-dimensional electrical impedance imaging based on a reduction of the information to be demanded from a reconstruction algorithm. Images are obtained from a single measurement by suitably simplifying the geometry of the measuring chamber and by restricting the nature of the object to be imaged and the information required from the image. In particular we seek to establish the existence or non-existence of a single object (or a small number of objects) in a homogeneous background and the location of the former in the (x,y)-plane defined by the measuring electrodes. Given in addition the conductivity of the object rough estimates of its position along the z-a…

Non-equilibrium Markov state modeling of periodically driven biomolecules

2019

Molecular dynamics simulations allow to study the structure and dynamics of single biomolecules in microscopic detail. However, many processes occur on time scales beyond the reach of fully atomistic simulations and require coarse-grained multiscale models. While systematic approaches to construct such models have become available, these typically rely on microscopic dynamics that obey detailed balance. In vivo, however, biomolecules are constantly driven away from equilibrium in order to perform specific functions and thus break detailed balance. Here we introduce a method to construct Markov state models for systems that are driven through periodically changing one (or several) external p…

Parallelization of Cellular Automata for Surface Reactions

2002

We present a parallel implementation of cellular automata to simulate chemical reactions on surfaces. The scaling of the computer time with the number of processors for this parallel implementation is quite close to the ideal T/P, where T is the computer time used for one single processor and P the number of processors. Two examples are presented to test the algorithm, the simple A+B->0 model and a realistic model for CO oxidation on Pt(110). By using large parallel simulations, it is possible to derive scaling laws which allow us to extrapolate to even larger system sizes and faster diffusion coefficients allowing us to make direct comparisons with experiments.

Single device offset-free magnetic field sensing principle with tunable sensitivity and linear range based on spin-orbit-torques

2023

We propose a novel device concept using spin-orbit-torques to realize a magnetic field sensor, where we eliminate the sensor offset using a differential measurement concept. We derive a simple analytical formulation for the sensor signal and demonstrate its validity with numerical investigations using macrospin simulations. The sensitivity and the measurable linear sensing range in the proposed concept can be tuned by either varying the effective magnetic anisotropy or by varying the magnitude of the injected currents. We show that undesired perturbation fields normal to the sensitive direction preserve the zero-offset property and only slightly modulate the sensitivity of the proposed sens…

Ab initio modeling of oxygen impurity atom incorporation into uranium mononitride surface and subsurface vacancies

2011

The incorporation of oxygen atoms has been simulated into either nitrogen or uranium vacancy at the UN(001) surface, sub-surface or central layers. For calculations on the corresponding slab models both the relativistic pseudopotentials and the method of projector augmented-waves (PAW) as implemented in the VASP computer code have been used. The energies of O atom incorporation and solution within the defective UN surface have been calculated and discussed. For different configurations of oxygen ions at vacancies within the UN(001) slab, the calculated density of states and electronic charge re-distribution was analyzed. Considerable energetic preference of O atom incorporation into the N-v…

Chemisorption of a molecular oxygen on the UN(001) surface: Ab initio calculations

2010

The results of DFT GGA calculations on oxygen molecules adsorbed upon the (0 0 1) surface of uranium mononitride (UN) are presented and discussed. We demonstrate that O2 molecules oriented parallel to the substrate can dissociate either (i) spontaneously when the molecular center lies above the surface hollow site or atop N ion, (ii) with the activation barrier when a molecule sits atop the surface U ion. This explains fast UN oxidation in air.

Speeding up of microstructure reconstruction: I. Application to labyrinth patterns

2011

Recently, entropic descriptors based the Monte Carlo hybrid reconstruction of the microstructure of a binary/greyscale pattern has been proposed (Piasecki 2011 Proc. R. Soc. A 467 806). We try to speed up this method applied in this instance to the reconstruction of a binary labyrinth target. Instead of a random configuration, we propose to start with a suitable synthetic pattern created by cellular automaton. The occurrence of the characteristic attributes of the target is the key factor for reducing the computational cost that can be measured by the total number of MC steps required. For the same set of basic parameters, we investigated the following simulation scenarios: the biased/rando…

Multiscale modelling of structure formation of C$_{60}$ on insulating CaF$_2$ substrates

2021

Morphologies of adsorbed molecular films are of interest in a wide range of applications. To study the epitaxial growth of these systems in computer simulations requires access to long time and length scales, and one typically resorts to kinetic Monte Carlo (KMC) simulations. However, KMC simulations require as input transition rates and their dependence on external parameters (such as temperature). Experimental data allow only limited and indirect access to these rates, and models are often oversimplified. Here, we follow a bottom-up approach and aim at systematically constructing all relevant rates for an example system that has shown interesting properties in experiments, buckminsterfull…

Semi-quantum approach to molecular dynamics simulation of thermal properties of low-dimensional nanostructures

2011

We present a detailed description of semi-quantum molecular dynamics simulation of stochastic dynamics of a system of interacting particles. Within this approach, the dynamics of the system is described with the use of classical Newtonian equations of motion in which the effects of phonon quantum statistics are introduced through random Langevin-like forces with a specific power spectral density (the color noise). The color noise describes the interaction of the molecular system with the thermostat. We apply this technique to the simulation of thermal properties and heat transport in different low-dimensional nanostructures. We describe the determination of temperature in quantum lattice sy…