Related papers: Molecular dynamics simulations of lead clusters
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…
Microcanonical critical droplet theory and molecular dynamics simulations are used to examine static coexistence between solid and liquid phases in nanoscale lead clusters. It is shown that the theory predicts the existence of a metastable…
Analytical relationships for the surface and curvature energies of oblate and prolate semi-spheroidal atomic clusters have been obtained. By modifying the cluster shape from a spheroid to a semi-spheroid the most stable shape was changed…
Selected results of a classical simulation of N bodies in strong interaction are presented. The static properties of such classical systems are qualitatively similar to the known properties of atomic nuclei. The simulations of collisions…
Simulations of galaxy clusters have a difficult time reproducing the radial gas-property gradients and red central galaxies observed to exist in the cores of galaxy clusters. Thermal conduction has been suggested as a mechanism that can…
The Asakura-Oosawa model for colloid-polymer mixtures is studied by Monte Carlo simulations at densities inside the two-phase coexistence region of fluid and solid. Choosing a geometry where the system is confined between two flat walls,…
We determine the structure and melting behavior of supported metallic clusters using an ab initio density-functional-based treatment of intracluster interactions and an approximate treatment of the surface as an idealized smooth plane…
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…
The structure, dynamics and stability of Fe-Pt nanoparticles have been investigated using DFT-based techniques: total energy calculations and DFT molecular dynamics. The investigated systems included multi-shell and disordered nanoparticles…
The crystallization of a metastable melt is one of the most important non equilibrium phenomena in condensed matter physics, and hard sphere colloidal model systems have been used for several decades to investigate this process by…
This paper investigates the dynamics of crystalline clusters observed in Molecular Dynamics (MD) studies conducted earlier [Yadav, M., et al. Physical Review E, 107(5), 055214(2023)] for ultra-cold neutral plasmas. An external oscillatory…
The intracluster medium (ICM), composed of hot plasma, dominates the baryonic content of galaxy clusters and is primarily observable in X-rays. Its thermodynamic properties, pressure, temperature, entropy, and electron density, offer…
An equilibrated model glass-forming liquid is studied by mapping successive configurations produced by molecular dynamics simulation onto a time series of inherent structures (local minima in the potential energy). Using this ``inherent…
The dynamic behavior of a partially wetting polymer droplet driven over a nanostructured interface is studied using molecular dynamics simulations. We consider the bead-spring model to represent a polymeric liquid that partially wets a…
We conduct molecular dynamics simulations of the collision of atomic clusters with a weakly-attractive surface. We focus on an intermediate regime, between soft-landing and fragmentation, where the cluster undergoes deformation on impact…
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 use the isoconfigurational (IC) ensemble to show the connection between emerging heterogeneities in the tetrahedral order parameter and the dynamic propensity in a mildly undercooled glass-forming liquid. We observe that spatially…
Quasicrystals remain among the most intriguing materials in physics and chemistry. Their structure results in many unusual properties including anomalously low friction as well as poor electrical and thermal conductivity but it also…
The configurational and melting properties of large two-dimensional clusters of charged classical particles interacting with each other via the Coulomb potential are investigated through the Monte Carlo simulation technique. The particles…
Complementary Neutron Spin Echo and X-ray experiments and Molecular Dynamics simulations have been performed on difluorotetrachloroethane (CFCl2-CFCl2) glassy crystal. Static, single-molecule reorientational dynamics and collective dynamics…