Related papers: Homogeneous SPC/E water nucleation in large molecu…
The thermodynamic and structural properties of (NH$_4$Cl)$_n$ clusters, n=3-10 are studied. Using the method of simulated annealing, the geometries of several isomers for each cluster size are examined. Jump-walking Monte Carlo simulations…
Results from hydrodynamical SPH simulations of galaxy clusters are used to investigate the dependence of the final cluster X-ray properties on the numerical resolution and the assumed models for the physical gas processes. Two different…
In the study of crystal nucleation via computer simulations, hard spheres are arguably the most extensively explored model system. Nonetheless, even in this simple model system, the complex thermodynamics of crystal nuclei can sometimes…
Recent results from high-resolution solar granulation observations indicate the existence of a population of small granular cells that are smaller than 600 km in diameter. These small convective cells strongly contribute to the total area…
Preliminary results are presented from the CLEF hydrodynamics simulation, a large (N=2(428)^3 particles within a 200 Mpc/h comoving box) simulation of the LCDM cosmology that includes both radiative cooling and a simple model for galactic…
Recent discussions of RHIC data emphasized the exciting possibility that the matter produced in nucleus-nucleus collisions shows properties of a near-perfect fluid. Here, we aim at delineating the applicability of fluid dynamics, which is…
We study the different nucleus-nucleus collisions, O+Au, S+S, S+Ag, S+Au and Pb+Pb, at the CERN-SPS energy in a one-fluid hydrodynamical approach using a parametrization based on baryon stopping in terms of the thickness of colliding…
A few experiments have already detected the presence of icosahedral superclusters in undercooled liquids, confirming a possible homogeneous nucleation of such entities as suggested by Franck. These superclusters survive in melts above the…
We test classical nucleation theory (CNT) in the case of simulations of deeply supercooled, high density liquid silica, as modelled by the BKS potential. We find that at density $\rho=4.38$~g/cm$^3$, spontaneous nucleation of crystalline…
We study the $z=0$ properties of clusters (and large groups) of galaxies within the context of interacting and non-interacting quintessence cosmological models, using a series of adiabatic SPH simulations. Initially, we examine the average…
Explicit simulations of fluid mixtures of highly size-dispersed particles are constrained by numerical challenges associated with identifying pair-interaction neighbors. Recent algorithmic developments have ameliorated these difficulties to…
This paper is devoted to semiclassical molecular dynamics simulation of nondegenerate hydrogen plasma using an improved Kelbg pseudopotential. The main novelty of our method is accounting for the finite size of electrons. This modification…
We investigate vapor homogeneous nucleation in a superheated Lennard Jones liquid with computer simulations. Special simulation techniques are required to address this study since the nucleation of a critical vapor bubble --one that has…
Generating energy functions for heterogeneous systems suitable for quantitative and predictive atomistic simulations is a challenging undertaking. The present work combines a cluster-based approach with electronic structure calculations at…
We present a detailed comparison of the simulation results of various cosmological hydrodynamic codes. Starting with identical initial conditions based on the Cold Dark Matter scenario for the growth of structure, we integrate from redshift…
We present a highly accurate and transferable parameterization of water using the atomic cluster expansion (ACE). To efficiently sample liquid water, we propose a novel approach that involves sampling static calculations of various ice…
The shell model Monte Carlo (SMMC) method enables calculations in model spaces that are many orders of magnitude larger than those that can be treated by conventional methods, and is particularly suitable for the calculation of level…
A systematic and detailed investigation of the finite-temperature behavior of small sodium clusters, Na_n, in the size range of n= 8 to 50 are carried out. The simulations are performed using density-functional molecular-dynamics with…
We report a computational study of the structural and energetic properties of water clustersand singly-charged water cluster anions containing from 20 to 573 water molecules. We have used both a classical and a quantum description of the…
We have developed molecular dynamics codes for a short-range interaction potential that adopt both the flat-MPI and MPI/OpenMP hybrid parallelizations on the basis of a full domain decomposition strategy. Benchmark simulations involving up…