Related papers: Structure and relaxations in liquid and amorphous …
Molecular dynamics simulations are performed for a supercooled simple liquid with changing the system size from N=108 to $10^4$ to examine possible finite-size effects. Although almost no systematic deviation is detected in the static pair…
We present Monte Carlo simulation results on the equilibrium relaxation dynamics in the two dimensional lattice Coulomb gas, where finite fraction $f$ of the lattice sites are occupied by positive charges. In the case of high order rational…
Supercooled liquids exhibit spatial heterogeneity in the dynamics of their fluctuating atomic arrangements. The length and time scales of the heterogeneous dynamics are central to the glass transition and influence nucleation and growth of…
We examine structural relaxation in a supercooled glass-forming liquid simulated by NVE molecular dynamics. Time correlations of the total kinetic energy fluctuations are used as a comprehensive measure of the system's approach to the…
Temperature equilibration of hydrogen is studied for conditions relevant to inertial confinement fusion. New molecular-dynamics simulations and results from quantum many-body theory are compared with Landau-Spitzer (LS) predictions for…
We report a molecular dynamics simulation of a supercooled simple monatomic glass-forming liquid. It is found that the onset of the supercooled regime results in formation of distinct domains of slow diffusion which are confined to the…
We perform molecular-dynamics simulations of a molecular system in supercooled states for different values of inertia parameters to provide evidence that the long-time dynamics depends only on the equilibrium structure. This observation is…
We use molecular dynamics simulations to probe the rotational dynamics of the SPC/E model of water for a range of temperatures down to 200 K, 13 K above to the mode coupling temperature. We find that rotational dynamics is spatially…
We analyse the correlated back and forth dynamics and dynamic heterogeneities, i.e. the presence of fast and slow ions, for a lithium metasilicate system via computer simulations. For this purpose we define, in analogy to previous work in…
Generic glass formers exhibit at least two characteristic changes in their relaxation behavior, first to an Arrhenius-type relaxation at some characteristic temperature, and then at a lower characteristic temperature to a super-Arrhenius…
We study a highly supercooled two-dimensional fluid mixture via molecular dynamics simulation. We follow bond breakage events among particle pairs, which occur on the scale of the $\alpha$ relaxation time $\tau_{\alpha}$. Large scale…
We numerically elucidate the microscopic mechanisms controlling the relaxation dynamics of a three-dimensional lattice glass model that has static properties compatible with the approach to a random first-order transition. At low…
The non equilibrium relaxational dynamics of the solid on solid model on a disordered substrate and the Sine Gordon model with random phase shifts is studied numerically. Close to the super-roughening temperature $T_g$ our results for the…
We add relaxation mechanisms that mimic the effect of temperature and non-equilibrium driving to the recently-proposed spiral model which jams at a critical density rho_c < 1. This enables us to explore unjamming by temperature or driving…
The incoherent dynamic structure factor of ortho-terphenyl has been measured by neutron time-of-flight and backscattering technique in the pressure range from 0.1 MPa to 240 MPa for temperatures between 301 K and 335 K. Tagged-particle…
The connection between domain relaxations at individual scales and the collective heterogeneous response in non-equilibrium systems is a topic of profound interest in recent times. In a model sys- tem of constantly driven oppositely charged…
While deeply supercooled liquids exhibit divergent viscosity and increasingly heterogeneous dynamics as the temperature drops, their structure shows only seemingly marginal changes. Understanding the nature of relaxation processes in this…
Theoretical approaches are formulated to investigate the molecular mobility under various cooling rates of amorphous drugs. We describe the structural relaxation of a tagged molecule as a coupled process of cage-scale dynamics and…
We derive a simple system of equations to describe the magnetization relaxation of a molecular spin in weak interaction with a thermal bath for the whole temperature domain. Using this for the intermediate temperature domain where the…
In this paper we discuss the application of current it ab initio computer simulation techniques to hydrogenated amorphous silicon (a-Si:H). We begin by discussing thermal fluctuation in the number of coordination defects in the material,…