Related papers: Molecular Dynamics Simulation on a Glassforming Ni…
Parallelism of tight-binding molecular dynamics simulations is presented by means of the order-N electronic structure theory with the Wannier states, recently developed (J. Phys. Soc. Jpn. 69,3773 (2000)). An application is tested for…
The high-pressure dynamics of a computer-modeled silica melt is studied in the framework of the mode-coupling theory of the glass transition (MCT) using static-structure input from molecular-dynamics (MD) computer simulation. The theory…
Mossbauer spectroscopy and neutron scattering measurements on proteins embedded in solvents including water and aqueous mixtures have emphasized the observation of the distinctive temperature dependence of the atomic mean square…
The Arrhenius crossover temperature, $T_{A}$, corresponds to a thermodynamic state wherein the atomistic dynamics of a liquid becomes heterogeneous and cooperative; and the activation barrier of diffusion dynamics becomes…
Temperature rise ($\Delta T$) associated with shear-banding of metallic glasses is of great importance for their performance. However, experimental measurement of $\Delta T$ is difficult due to temporal and spatial localization of shear…
We present mode-coupling theory (MCT) results for densely packed hard-sphere fluids confined between two parallel walls and compare them quantitatively to computer simulations. The numerical solution of MCT is calculated for the first time…
Experimental studies of the glassy slowdown in molecular liquids indicate that the high-temperature activation energy $E_{\infty}$ of glass-forming liquids is directly related to their glass transition temperature $T_{\text{g}}$. To further…
Using molecular dynamics computer simulations we investigate how in silica the glass transition and the properties of the resulting glass depend on the cooling rate with which the sample is cooled. By coupling the system to a heat bath with…
Understanding and predicting the glassy dynamics of small organic molecules is critical for applications ranging from pharmaceuticals to energy and food preservation. In this work, we present a theoretical framework that combines molecular…
The standard method to determine the transition temperature (Tg) of glass transition is the jump in the specific heat. Despite this importance, standard theory for this jump is lacking. The difficulties encompass from lack of proper…
Pressure and temperature dependence of the negative thermal expansion in Zn(CN)$_2$ is fully investigated using molecular dynamics simulations with a built potential model. The advantage of this study allows us to reproduce all the exotic…
In this study, the effect of alumina and modified alumina nanoparticles in a PMMA/alumina nanocomposite was investigated. To attain this goal, the glass transition behavior of poly methyl methacrylate (PMMA), PMMA/alumina and…
We have studied the effect of nonzero bulk viscosity with peak near the lattice QCD predicted crossover temperature $T_{co}\sim 175 MeV$ on charged particle transverse momentum spectra and elliptic flow. The Israel-Stewart theory of 2nd…
Understanding the retention of hydrogen isotopes in liquid metals, such as lithium and tin, is of great importance in designing a liquid plasma-facing component in fusion reactors. However, experimental diffusivity data of hydrogen isotopes…
We report results of molecular-dynamics simulations of a model polymer melt consisting of short non-entangled chains in the supercooled state above the critical temperature of mode-coupling theory (MCT). To analyse the dynamics of the…
Using molecular dynamics simulation, we have calculated the pressure dependence of the diffusion constant in a binary Lennard-Jones Glass. We observe four temperature regimes. The apparent activation volume drops from high values in the hot…
The physical behavior of glass-forming liquids presents complex features of both dynamic and thermodynamic nature. Some studies indicate the presence of thermodynamic anomalies and of crossovers in the dynamic properties, but their origin…
Strong changes in bulk properties, such as modulus and viscosity, are observed near the glass transition temperature, T_{g}, of amorphous materials. For more than a century, intense efforts have been made to define a microscopic origin for…
We perform molecular dynamics (MD) simulations of the crystallization process in binary Lennard-Jones systems during heating and cooling to investigate atomic-scale crystallization kinetics in glass-forming materials. For the cooling…
The steady-state homogeneous vapor-to-liquid nucleation and the succeeding liquid droplet growth process are studied for water system by means of the coarse-grained molecular dynamics simulations with the mW-model suggested originally in…