Search results for "Molecular Dynamic"

Coherence and control of molecular dynamics in rare gas matrices

2007

Scaling behavior in the dynamics of a supercooled Lennard-Jones mixture

1994

We present the results of a large scale molecular dynamics computer simulation of a binary, supercooled Lennard-Jones fluid. At low temperatures and intermediate times the time dependence of the intermediate scattering function is well described by a von Schweidler law. The von Schweidler exponent is independent of temperature and depends only weakly on the type of correlator. For long times the correlation functions show a Kohlrausch behavior with an exponent $\beta$ that is independent of temperature. This dynamical behavior is in accordance with the mode-coupling theory of supercooled liquids.

Some Finite Size Effects in Simulations of Glass Dynamics

1996

We present the results of a molecular dynamics computer simulation in which we investigate the dynamics of silica. By considering different system sizes, we show that in simulations of the dynamics of this strong glass former surprisingly large finite size effects are present. In particular we demonstrate that the relaxation times of the incoherent intermediate scattering function and the time dependence of the mean squared displacement are affected by such finite size effects. By compressing the system to high densities, we transform it to a fragile glass former and find that for that system these types of finite size effects are much weaker.

Billiards in magnetic fields: A molecular dynamics approach

2009

We present a computational scheme based on classical molecular dynamics to study chaotic billiards in static external magnetic fields. The method allows to treat arbitrary geometries and several interacting particles. We test the scheme for rectangular single-particle billiards in magnetic fields and find a sequence of regularity islands at integer aspect ratios. In the case of two Coulomb-interacting particles the dynamics is dominated by chaotic behavior. However, signatures of quasiperiodicity can be identified at weak interactions, as well as regular trajectories at strong magnetic fields. Our scheme provides a promising tool to monitor the classical limit of many-electron semiconductor…

Neutron scattering and molecular correlations in a supercooled liquid

1999

We show that the intermediate scattering function $S_n(q,t)$ for neutron scattering (ns) can be expanded naturely with respect to a set of molecular correlation functions that give a complete description of the translational and orientational two-point correlations in the liquid. The general properties of this expansion are discussed with special focus on the $q$-dependence and hints for a (partial) determination of the molecular correlation functions from neutron scattering results are given. The resulting representation of the static structure factor $S_n(q)$ is studied in detail for a model system using data from a molecular dynamics simulation of a supercooled liquid of rigid diatomic m…

Nuclear Molecular Dynamics Investigated by Using High Order Harmonic Generation Spectra

2009

In this paper we show how it is possible to investigate the nuclear dynamics of simple molecular ions and molecules by looking at the high-order harmonic generation spectra they emit in the presence of a laser field. In particular we investigate two different effects: the presence of sidebands in the emitted spectra around the usual odd harmonics and an isotopic effect which affects the height of the plateau lines. We further study the advantages and the limitations of the semiclassical approach.

Amorphous silica modeled with truncated and screened Coulomb interactions: A molecular dynamics simulation study

2007

We show that finite-range alternatives to the standard long-range BKS pair potential for silica might be used in molecular dynamics simulations. We study two such models that can be efficiently simulated since no Ewald summation is required. We first consider the Wolf method, where the Coulomb interactions are truncated at a cutoff distance r_c such that the requirement of charge neutrality holds. Various static and dynamic quantities are computed and compared to results from simulations using Ewald summations. We find very good agreement for r_c ~ 10 Angstroms. For lower values of r_c, the long--range structure is affected which is accompanied by a slight acceleration of dynamic properties…

How Does the Relaxation of a Supercooled Liquid Depend on Its Microscopic Dynamics?

1998

Using molecular dynamics computer simulations we investigate how the relaxation dynamics of a simple supercooled liquid with Newtonian dynamics differs from the one with a stochastic dynamics. We find that, apart from the early beta-relaxation regime, the two dynamics give rise to the same relaxation behavior. The increase of the relaxation times of the system upon cooling, the details of the alpha-relaxation, as well as the wave vector dependence of the Edwards-Anderson-parameters are independent of the microscopic dynamics.

The structural relaxation of molten sodium disilicate

2002

We use molecular dynamics computer simulations to study the relaxation dynamics of Na2O-2(SiO2) in its molten, highly viscous state. We find that at low temperatures the incoherent intermediate scattering function for Na relaxes about 100 times faster than the one of the Si and O atoms. In contrast to this all coherent functions relax on the same time scale if the wave-vector is around 1AA^-1. This anomalous relaxation dynamics is traced back to the channel-like structure for the Na atoms that have been found for this system. We find that the relaxation dynamics for Si and O as well as the time dependence of the coherent functions for Na can be rationalized well by means of mode-coupling th…

Dynamical Heterogeneities Below the Glass Transition

2001

We present molecular dynamics simulations of a binary Lennard-Jones mixture at temperatures below the kinetic glass transition. The ``mobility'' of a particle is characterized by the amplitude of its fluctuation around its average position. The 5% particles with the largest/smallest mean amplitude are thus defined as the relatively most mobile/immobile particles. We investigate for these 5% particles their spatial distribution and find them to be distributed very heterogeneously in that mobile as well as immobile particles form clusters. The reason for this dynamic heterogeneity is traced back to the fact that mobile/immobile particles are surrounded by fewer/more neighbors which form an ef…