Search results for "Molecular Dynamic"

Microscopic approach to the kinetics of pattern formation of charged molecules on surfaces.

2010

A microscopic formalism based on computing many-particle densities is applied to the analysis of the diffusion-controlled kinetics of pattern formation in oppositely charged molecules on surfaces or adsorbed at interfaces with competing long-range Coulomb and short-range Lennard-Jones interactions. Particular attention is paid to the proper molecular treatment of energetic interactions driving pattern formation in inhomogeneous systems. The reverse Monte Carlo method is used to visualize the spatial molecular distribution based on the calculated radial distribution functions (joint correlation functions). We show the formation of charge domains for certain combinations of temperature and dy…

Mesoscopic Scale Structural Instability in Ferroelectrics

2009

First-principles statistics addressed to structural phase transitions and temperature development of ferroelectric response is derived within the framework of the Fokker-Planck (Smoluchowsky) equation as complementary to the Monte Carlo [R.D King-Smith., D Vanderbilt, Phys. Rev. B 49, 5828–5844 (1994)] and molecular dynamics [T. Nishimatsu, U. V Waghmare, Y. Kawazoe., D. Vanderbilt, arXiv:0804.1853v2] simulations. Illustrative example of is given for 5 × 5 × 5 BaTiO 3 supercell.

Spinodal decomposition of polymer solutions: A parallelized molecular dynamics simulation

2008

In simulations of phase separation kinetics, large length and time scales are involved due to the mesoscopic size of the polymer coils, and the structure formation on still larger scales of length and time. We apply a coarse-grained model of hexadecane dissolved in supercritical carbon dioxide, for which in previous work the equilibrium phase behavior has been established by Monte Carlo methods. Using parallelized simulations on a multiprocessor supercomputer, large scale molecular dynamics simulations of phase separation following pressure jumps are presented for systems containing $N=435\phantom{\rule{0.2em}{0ex}}136$ coarse-grained particles, which correspond to several millions of atoms…

Dynamics of a Supercooled Lennard-Jones System: Qualitative and Quantitative Tests of Mode-Coupling Theory

1997

Using a molecular dynamics computer simulation we investigate the dynamics of a supercooled binary Lennard-Jones mixture. At low temperatures this dynamics can be described very well by the ideal version of mode-coupling theory. In particular we find that at low temperatures the diffusion constants show a power-law behavior, that the intermediate scattering functions obey the time temperature superposition principle, and that the various relaxation times show a power-law behavior. By solving the wave-vector dependent mode-coupling equations we demonstrate that the prediction of the theory for the wave-vector dependence of the nonergodicity parameters and the r-dependence of the critical amp…

Helium bubbles in metals: Molecular-dynamics simulations and positron states.

1987

By combining molecular-dynamics results for the aluminum-helium interface with positron-state calculations it is demonstrated that a positron is trapped at the surface of a He bubble in Al. The annihilation rate with Al electrons is similar to that at a clean surface, while simultaneously there is a significant annihilation rate with He electrons. This enables one to obtain a useful relation between the positron lifetime and helium densities in bubbles.

Molecular-dynamics studies of annihilation reactions

2004

The validity of the reaction-diffusion formulation of annihilation kinetics, with randomly distributed initial conditions, is investigated by molecular-dynamics simulations of dense hard-disk fluids. For the reaction A + B → C + C quantitative agreement is found. Yet, this proves not to be the case for the reaction A + A → C + C, where major discrepancies are observed. For this latter reaction, more sophisticated theories predict a logarithmic decay law of the form ln (t)/t. The microscopic simulations essentially confirm this prediction.

Ultrafast collisional dissipation of symmetric-top molecules probed by rotational alignment echoes

2020

We experimentally and theoretically investigate the ultrafast collisional dynamics of a symmetric-top molecule (${\mathrm{C}}_{2}{\mathrm{H}}_{6}$) in pure gas and mixtures with He at high density by employing the rotational alignment echo created by a pair of time-delayed intense laser kicks. The decrease of the amplitude of the echo when increasing the delay between the two laser pulses, reflecting the collisional relaxation of the system, is measured by probing the transient birefringence induced in the medium. The theoretical predictions, carried using purely classical molecular dynamics simulations, reproduce well the observed features, as demonstrated previously for a linear molecule.…

Plane-Wave Density Functional Theory

2016

Many-particle dynamics and intershell effects in Wigner molecules

2011

We apply classical molecular dynamics within the velocity Verlet algorithm to examine the formation dynamics of Wigner crystals in two-dimensional harmonic oscillators. Using a large ensemble of initial conditions as well as different freezing mechanisms, we obtain reliable information on the energies and probabilities of stable and metastable configurations, their formation dynamics, and their stability. Wigner-crystal configurations of up to 30 particles are presented and the dynamics of transition processes, e.g., intershell effects, are analyzed.

Semiquantum molecular dynamics simulation of thermal properties and heat transport in low-dimensional nanostructures

2012

We present a detailed description of the semi-quantum approach to the 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 quantum effects 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 the thermal properties of different low-dimensional nanostructures. Within this approach, we simulate the specific heat and heat transport in carbon n…