Related papers: Structure and relaxations in liquid and amorphous …
The structural relaxation of pure amorphous silicon (a-Si) and hydrogenated amorphous silicon (a-Si:H) materials, that occurs during thermal annealing experiments, has been analysed by Raman spectroscopy and differential scanning…
We use molecular dynamics computer simulations to study the relaxation dynamics of a viscous melt of silica. The coherent and incoherent intermediate scattering functions, F_d(q,t) and F_s(q,t), show a crossover from a nearly exponential…
We have simulated energy relaxation and equilibrium dynamics in Coulomb Glasses using the random energy lattice model. We show that in a temperature range where the Coulomb Gap is already well developed, (T=0.03-0.1) the system still…
Molecular design requires systematic and broadly applicable methods to extract structure-property relationships. The focus of this study is on learning thermodynamic properties from molecular-liquid simulations. The methodology relies on an…
We show and interpret three examples of nontrivial results obtained in numerical simulations of many-body systems: exponential convergence of low-lying energy eigenvalues in the process of progressive truncation of huge shell-model…
We study the dynamic electrical response of a silicon-molecular monolayer-metal junctions and we observe two contributions in the admittance spectroscopy data. These contributions are related to dipolar relaxation and molecular organization…
Molecular dynamics simulations of a quasi-harmonic solid are conducted to elucidate the meaning of temperature fluctuations in canonical systems and validate a well-known but frequently contested equation predicting the mean square of such…
We carry out direct numerical simulations of turbulent astrophysical media that explicitly track ionizations, recombinations, and species-by-species radiative cooling. The simulations assume solar composition and follows the evolution of…
We propose a new framework to discuss the transition from exponential relaxation in a liquid to the regime of slow dynamics. For the purposes of stress relaxation, we show that a liquid can be treated as an elastic medium. We discuss that,…
Many systems in the realm of nanophysics from both the living and inorganic world display slow relaxation kinetics of energy fluctuations. In this paper we propose a general explanation for such phenomenon, based on the effects of…
We introduce a microscopically realistic model of a physical gel and use computer simulations to study its static and dynamic properties at thermal equilibrium. The phase diagram comprises a sol phase, a coexistence region ending at a…
The spatial distribution of structural relaxation in a supercooled liquid is studied using molecular dynamics simulations of a 2D binary mixture. It is shown that the spatial heterogeneity of the relaxation along with the time scale of the…
Liquid polymorphism is an intriguing phenomenon which has been found in a few single-component systems, the most famous being water. By supercooling liquid Te to more than 130 K below its melting point and performing simultaneous…
We present the results of a large scale computer simulation of supercooled silica. We find that at high temperatures the diffusion constants show a non-Arrhenius temperature dependence whereas at low temperature this dependence is also…
We use molecular dynamics computer simulations and nuclear magnetic resonance experiments to investigate the dynamics of water at interfaces of molecular roughness and low mobility. We find that, when approaching such interfaces, the…
Analysis of three-particle correlations is performed on the basis of simulation data of atomic dynamics in liquid and amorphous aluminium. A three-particle correlation function is introduced to characterize the relative positions of various…
The equilibrium dynamics of a thin film type II superconductor with spherical geometry are investigated numerically in a simulation based on the lowest Landau level approximation to the time-dependent Ginzburg-Landau equation. Both the…
Molecular dynamics simulations have been employed to study the formation of a physical (thermoreversible) gel by amphiphilic A-B-A triblock copolymers in aqueous solution. In order to mimic the structure of hydrogel-forming polypeptides…
In recent decades, computer experiments have led to an accurate and fundamental understanding of atomic and molecular mechanisms in fluids, such as different kinds of relaxation processes toward steady physical states. In this paper, we…
We will study a class of system composed of interacting unicyclic machines placed in contact with a hot and cold thermal baths subjected to a non-conservative driving worksource. Despite their simplicity, these models showcase an intricate…