相关论文: Vapor Condensed and Supercooled Glassy Nanocluster…
We use molecular dynamics simulation to study the relationship between structure and dynamics in supercooled binary Lennard--Jones nanoparticles over a range of particle sizes. The glass transition temperature of the nanoparticles is found…
Gold nanoclusters have been the focus of numerous computational studies but an atomistic understanding of their structural and dynamical properties at finite temperature is far from satisfactory. To address this deficiency, we investigate…
Using molecular dynamics simulation, we investigate the slow dynamics of a supercooled binary mixture of soft particles interacting with a generalized Hertzian potential. At low density, it displays typical slow dynamics near its glass…
Vapor deposition of molecules on a substrate often results in glassy materials of high kinetic stability and low enthalpy. The extraordinary properties of such glasses are attributed to high rates of surface diffusion during sample…
The liquid structure of a glass-forming binary alloy is studied using molecular dynamics simulations. The analysis combines common neighbour analysis with the geometrical approach of Frank and Kasper to establish that the supercooled liquid…
Glassy systems are disordered systems characterized by extremely slow dynamics. Examples are supercooled liquids, whose dynamics slow down under cooling. The specific pattern of slowing-down depends on the material considered. This…
We present molecular dynamics (MD) simulations results for dense fluids of ultrasoft, fully-penetrable particles. These are a binary mixture and a polydisperse system of particles interacting via the generalized exponential model, which is…
We develop a framework for understanding the difference between strong and fragile behavior in the dynamics of glass-forming liquids from the properties of the potential energy landscape. Our approach is based on a master equation…
Glasses obtained from vapor deposition on a cold substrate have superior thermodynamic and kinetic stability with respect to ordinary glasses. Here we perform molecular dynamics simulations of vapor deposition of a model glass-former and…
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…
Recent theories predict that when a supercooled liquid approaches the glass transition, particle clusters with a special "amorphous order" nucleate within the liquid, which lead to static correlations dictating the dramatic slowdown of…
We present results of temperature dependent measurements of dynamics of micellar nanoparticle - polymer composites of fixed volume fraction and variable polymer chain grafting density. For nanoparticles with lower grafting density we…
We present computer simulations of concentrated solutions of unknotted nonconcatenated semiflexible ring polymers. Unlike in their flexible counterparts, shrinking involves a strong energetic penalty, favoring interpenetration and…
Confinement can have a considerable effect on the behavior of particle systems, and is therefore an effective way to discover new phenomena. A notable example is a system of identical bosons at low temperature under an external field…
Single particle dynamics of water confined in a nanopore is studied through Computer Molecular Dynamics. The pore is modeled to represent the average properties of a pore of Vycor glass. Dynamics is analyzed at different hydration levels…
Control of the crystallization process at the microscopic level makes it possible to generate the nanocrystalline samples with the desired structural and morphological properties, that is of great importance for modern industry. In the…
The freezing behavior of gold nanoclusters was studied by employing molecular dynamics simulations based on a semi-empirical embedded-atom method. Investigations of the gold nanoclusters revealed that, just after freezing, ordered…
We identify the pattern of microscopic dynamical relaxation for a two dimensional glass forming liquid. On short timescales, bursts of irreversible particle motion, called cage jumps, aggregate into clusters. On larger time scales, clusters…
Understanding heat transfer characteristics of phase change and enhancing thermal energy transport in nanoscale are of great interest in both theoretical and practical applications. In the present study, we investigated the nanoscale…
Surface nanobubbles are stable gaseous phases in liquids that form on solid substrates. While their existence has been confirmed, there are many open questions related to their formation and dissolution processes along with their structures…