Related papers: Computational Study of the Structure and Thermodyn…
Heat capacity curves as functions of temperature were calculated using Monte Carlo methods for the series of Ar_{13-n}Kr_n clusters (0 <= n <= 13). The clusters were modeled classically using pairwise additive Lennard-Jones potentials.…
Heat capacity curves as functions of temperature were calculated using Monte Carlo methods for the series of Ne_(13-n)Ar_n clusters (0 <= n <= 13). The clusters were modeled classically using pairwise additive Lennard-Jones potentials. The…
As one of the most robust global optimization methods, simulated annealing has received considerable attention, with many variations that attempt to improve the cooling schedule. This paper introduces a variant of simulated annealing that…
We have performed large-scale Lennard-Jones molecular dynamics simulations of homogeneous vapor-to-liquid nucleation, with $10^9$ atoms. This large number allows us to resolve extremely low nucleation rates, and also provides excellent…
One of the challenges of high granularity calorimeters, such as that to be built to cover the endcap region in the CMS Phase-2 Upgrade for HL-LHC, is that the large number of channels causes a surge in the computing load when clustering…
Heat capacity curves as functions of temperature for classical atomic clusters bound by pairwise Lennard-Jones potentials were calculated for aggregate sizes from 4 to 24 using Monte Carlo methods. J-walking (or jump-walking) was used to…
The thermodynamic properties of 59 TeF6 clusters that undergo temperature-driven phase transitions have been calculated with a canonical J-walking Monte Carlo technique. A parallel code for simulations has been developed and optimized on…
The equilibrium properties of classical LJ_38 versus quantum Ne_38 Lennard-Jones clusters are investigated. The quantum simulations use both the Path-Integral Monte-Carlo (PIMC) and the recently developed Variational-Gaussian-Wavepacket…
Detailed studies of the thermodynamic properties of selected binary Lennard-Jones clusters of the type X_{13-n}Y_n (where n=1,2,3) are presented. The total energy, heat capacity and first derivative of the heat capacity as a function of…
We investigate the interplay of particle number, N, and structural properties of selected clusters with N=12 up to N=562 by employing Gupta potentials parameterized for Aluminum and extensive Monte-Carlo simulations. Our analysis focuses on…
We present results obtained from a set of cosmological hydrodynamic simulations of galaxy clusters, aimed at comparing predictions with observational data on the diversity between cool-core (CC) and non-cool-core (NCC) clusters. Our…
We study the 38-atom Lennard-Jones cluster with parallel tempering Monte Carlo methods in the microcanonical and molecular dynamics ensembles. A new Monte Carlo algorithm is presented that samples rigorously the molecular dynamics ensemble…
In metallic nanoparticles, the cluster geometric structures control the particle's electronic band structure, polarizability, and catalytic properties. Analyzing the structural properties is a complex problem; the structure of an assembled…
The nucleation and growth of clusters in a progressively cooled vapor is studied. The chemical-potential of the vapor increases, resulting in a rapidly increasing nucleation rate. The growth of the newly created clusters depletes monomers,…
A variety of physical heating mechanisms are combined with radiative cooling to explore, via one dimensional hydrodynamic simulations, the expected thermal properties of the intracluster medium (ICM) in the context of the cooling flow…
A novel experimental scheme has been developed in order to measure the heat capacity of mass selected clusters. It is based on controlled sticking of atoms on clusters. This allows one to construct the caloric curve, thus determining the…
In finite-size scaling analyses of Monte Carlo simulations of second-order phase transitions one often needs an extended temperature range around the critical point. By combining the parallel tempering algorithm with cluster updates and an…
Monte Carlo methods were used to calculate heat capacities as functions of temperature for classical atomic clusters of aggregate sizes $25 \leq N \leq 60$ that were bound by pairwise Lennard-Jones potentials. The parallel tempering method…
Employing Monte-Carlo simulation techniques we investigate the statistical properties of equally charged particles confined in a one-dimensional box trap and detect a crossover from a crystalline to a cluster phase with increasing…
Monte Carlo methods are used to study the phase transition in ammonium chloride from the orientationally ordered $\delta$ phase to the orientationally disordered $\gamma$ phase. An effective pair potential is used to model the interaction…