Search results for "Simulation."

Second generation Car-Parrinello molecular dynamics

2014

Computer simulation methods, such as Monte Carlo or molecular dynamics, are very powerful theoretical techniques to provide detailed and essentially exact informations on rather complex classical many-body problems. With the advent of ab initio molecular dynamics (AIMD), where finite-temperature dynamical trajectories are generated using interatomic forces which are calculated on the fly using accurate electronic structure calculations, the scope of computational research has been greatly extended. This review is intended to outline the basic principles as well as being a survey of the field. Beginning with the derivation of Born–Oppenheimer molecular dynamics, the Car–Parrinello method and…

The finite element method for fractional non-local thermal energy transfer in non-homogeneous rigid conductors

2015

Abstract In a non-local fractional-order model of thermal energy transport recently introduced by the authors, it is assumed that local and non-local contributions coexist at a given observation scale: while the first is described by the classical Fourier transport law, the second involves couples of adjacent and non-adjacent elementary volumes, and is taken as proportional to the product of the masses of the interacting volumes and their relative temperature, through a material-dependent, distance-decaying power-law function. As a result, a fractional-order heat conduction equation is derived. This paper presents a pertinent finite element method for the solution of the proposed fractional…

Wave-mixing effects on electronic noise in semiconductors

2006

The results of a Monte Carlo analysis of hot-electron intrinsic noise in a n-type GaAs bulk driven by two mixed large-amplitude alternating electric fields having frequency in the subterahertz range are presented. The noise properties are investigated by studying the velocity autocorrelation function and the noise spectrum. We explored the relations among the frequency response and the velocity fluctuations as a function of the frequencies and intensities of the mixed fields. When the semiconductor is driven by two mixed ciclostationary electric fields, a resonant-like enhancement of the spectra near the two frequencies of the applied fields is found.

Non-equilibrium thermodynamics analysis of rotating counterflow superfluid turbulence

2010

In two previous papers two evolution equations for the vortex line density $L$, proposed by Vinen, were generalized to rotating superfluid turbulence and compared with each other. Here, the already generalized alternative Vinen equation is extended to the case in which counterflow and rotation are not collinear. Then, the obtained equation is considered from the viewpoint of non-equilibrium thermodynamics. According with this formalism, the compatibility between this evolution equation for $L$ and that one for the velocity of the superfluid component is studied. The compatibility condition requires the presence of a new term dependent on the anisotropy of the tangle, which indicates how the…

Rotational Motion of Linear Molecules in Three Dimensions. A Path-Integral Monte Carlo Approach

1994

Abstract A path-integral Monte Carlo (PIMC) simulation method for the rotational motion of linear molecules in three dimensions is presented. The technique is applied to an H2 impurity in a static crystal-field. The resulting orientational distributions from quantum and classical simulations are obtained and discussed. The algorithm suffers from the “sign problem” of quantum simulations. However, as can be seen by comparing the low temperature simulation result to the variational solution of the Schrodinger equation, the PIMC method captures the quantum fluctuations.

Unsteady turbulence in plane channel flow

2011

Abstract Direct numerical simulations were conducted for oscillating flow with zero time mean (reciprocating flow) in a plane channel subject to a harmonic forcing term of varying amplitude and frequency. The results confirmed the existence of four flow regimes (laminar, “disturbed laminar”, intermittently turbulent, and fully turbulent) depending on the above parameters. The flow behaviour was found to depend on the complex interplay of mean and turbulence quantities, as described by the closed loop formed by the streamwise Reynolds-averaged momentum equation in conjunction with the exact transport equations for the turbulent (Reynolds) stresses. A crucial role in this loop appeared to be …

Rotor “Nonsynchronous” Control Of Induction Motors. Part I: Determination Of A Mathematical Model

1983

Derivation of transient relativistic fluid dynamics from the Boltzmann equation

2012

In this work we present a general derivation of relativistic fluid dynamics from the Boltzmann equation using the method of moments. The main difference between our approach and the traditional 14-moment approximation is that we will not close the fluid-dynamical equations of motion by truncating the expansion of the distribution function. Instead, we keep all terms in the moment expansion. The reduction of the degrees of freedom is done by identifying the microscopic time scales of the Boltzmann equation and considering only the slowest ones. In addition, the equations of motion for the dissipative quantities are truncated according to a systematic power-counting scheme in Knudsen and inve…

Direct numerical simulation of MR suspension: The role of viscous and magnetic interactions between particles

2009

A numerical method is developed with aim to simulate the magnetorheological (MR) suspension taking into account realistic magnetic forces. The MR suspension is described by spherical particles with nonlinear magnetic properties suspended in a shear flow. Inertia effects, Brownian motion and buoyancy forces are neglected. The hydrodynamic interaction between close particles is taken into account approximately. Results of some test simulations are presented.

Monte Carlo simulations of the periodically forced autocatalyticA+B→2Breaction

2000

The one-parameter autocatalytic Lotka-like model, which exhibits self-organized oscillations, is considered on a two-dimensional lattice, using Monte Carlo computer simulations. Despite the simplicity of the model, periodic modulation of the only control parameter drives the system through a sequence of frequency locking, quasiperiodic, and resonance behavior.