Search results for "physics.comp-ph"
showing 10 items of 115 documents
Inverse simulated annealing: Improvements and application to amorphous InSb
2014
An improved inverse simulated annealing method is presented to determine the structure of complex disordered systems from first principles in agreement with available experimental data or desired predetermined target properties. The effectiveness of this method is demonstrated by revisiting the structure of amorphous InSb. The resulting network is mostly tetrahedral and in excellent agreement with available experimental data.
Molecular structure and multi-body potential of mean force in silica-polystyrene nanocomposites
2018
We perform a systematic application of the hybrid particle-field molecular dynamics technique [Milano et al, J. Chem. Phys. 2009, 130, 214106] to study interfacial properties and potential of mean force (PMF) for separating nanoparticles (NPs) in a melt. Specifically, we consider Silica NPs bare or grafted with Polystyrene chains, aiming to shed light on the interactions among free and grafted chains affecting the dispersion of NPs in the nanocomposite. The proposed hybrid models show good performances in catching the local structure of the chains, and in particular their density profiles, documenting the existence of the "wet-brush-to-dry-brush" transition. By using these models, the PMF b…
Ultrafast antiferromagnetic switching in NiO induced by spin transfer torques
2020
NiO is a prototypical antiferromagnet with a characteristic resonance frequency in the THz range. From atomistic spin dynamics simulations that take into account the crystallographic structure of NiO, and in particular a magnetic anisotropy respecting its symmetry, we describe antiferromagnetic switching at THz frequency by a spin transfer torque mechanism. Sub-picosecond S-state switching between the six allowed stable spin directions is found for reasonably achievable spin currents, like those generated by laser induced ultrafast demagnetization. A simple procedure for picosecond writing of a six-state memory is described, thus opening the possibility to speed up current logic of electron…
A Composite Phononic Crystal Design for Quasiparticle Lifetime Enhancement in Kinetic Inductance Detectors
2019
A nanoscale phononic crystal filter (reflector) is designed for a kinetic inductance detector where the reflection band is matched to the quasiparticle recombination phonons with the aim to increase quasiparticle lifetime in the superconducting resonator. The inductor is enclosed by a 1 um wide phononic crystal membrane section with two simple hole patterns that each contain a partial spectral gap for various high frequency phonon modes. The phononic crystal is narrow enough for low frequency thermal phonons to propagate unimpeded. With 3D phonon scattering simulations over a 40 dB attenuation in transmitted power is found for the crystal, which was previously estimated to give a lifetime e…
Classical nucleation theory for the crystallization kinetics in sheared liquids
2019
While statistical mechanics provides a comprehensive framework for the understanding of equilibrium phase behavior, predicting the kinetics of phase transformations remains a challenge. Classical nucleation theory (CNT) provides a thermodynamic framework to relate the nucleation rate to thermodynamic quantities such as pressure difference and interfacial tension through the nucleation work necessary to spawn critical nuclei. However, it remains unclear whether such an approach can be extended to the crystallization of driven melts that are subjected to mechanical stresses and flows. Here, we demonstrate numerically for hard spheres that the impact of simple shear on the crystallization rate…
An efficient dissipative particle dynamics-based algorithm for simulating electrolyte solutions
2015
We propose an efficient simulation algorithm based on the dissipative particle dynamics (DPD) method for studying electrohydrodynamic phenomena in electrolyte fluids. The fluid flow is mimicked with DPD particles while the evolution of the concentration of the ionic species is described using Brownian pseudo particles. The method is designed especially for systems with high salt concentrations, as explicit treatment of the salt ions becomes computationally expensive. For illustration, we apply the method to electro-osmotic flow over patterned, superhydrophobic surfaces. The results are in good agreement with recent theoretical predictions.
Capillary Rise in Nanopores: Molecular Dynamics Evidence for the Lucas-Washburn Equation
2007
When a capillary is inserted into a liquid, the liquid will rapidly flow into it. This phenomenon, well studied and understood on the macroscale, is investigated by Molecular Dynamics simulations for coarse-grained models of nanotubes. Both a simple Lennard-Jones fluid and a model for a polymer melt are considered. In both cases after a transient period (of a few nanoseconds) the meniscus rises according to a $\sqrt{\textrm{time}}$-law. For the polymer melt, however, we find that the capillary flow exhibits a slip length $\delta$, comparable in size with the nanotube radius $R$. We show that a consistent description of the imbibition process in nanotubes is only possible upon modification o…
Imaginary time propagation code for large-scale two-dimensional eigenvalue problems in magnetic fields
2013
We present a code for solving the single-particle, time-independent Schr\"odinger equation in two dimensions. Our program utilizes the imaginary time propagation (ITP) algorithm, and it includes the most recent developments in the ITP method: the arbitrary order operator factorization and the exact inclusion of a (possibly very strong) magnetic field. Our program is able to solve thousands of eigenstates of a two-dimensional quantum system in reasonable time with commonly available hardware. The main motivation behind our work is to allow the study of highly excited states and energy spectra of two-dimensional quantum dots and billiard systems with a single versatile code, e.g., in quantum …
A New Three-Dimensional Track Fit with Multiple Scattering
2017
Modern semiconductor detectors allow for charged particle tracking with ever increasing position resolution. Due to the reduction of the spatial hit uncertainties, multiple Coulomb scattering in the detector layers becomes the dominant source for tracking uncertainties. In this case long distance effects can be ignored for the momentum measurement, and the track fit can consequently be formulated as a sum of independent fits to hit triplets. In this paper we present an analytical solution for a three-dimensional triplet(s) fit in a homogeneous magnetic field based on a multiple scattering model. Track fitting of hit triplets is performed using a linearization ansatz. The momentum resolution…
PenRed: An extensible and parallel Monte-Carlo framework for radiation transport based on PENELOPE
2021
Monte Carlo methods provide detailed and accurate results for radiation transport simulations. Unfortunately, the high computational cost of these methods limits its usage in real-time applications. Moreover, existing computer codes do not provide a methodology for adapting these kind of simulations to specific problems without advanced knowledge of the corresponding code system, and this restricts their applicability. To help solve these current limitations, we present PenRed, a general-purpose, stand-alone, extensible and modular framework code based on PENELOPE for parallel Monte Carlo simulations of electron-photon transport through matter. It has been implemented in C++ programming lan…