Parallel J-W Monte Carlo Simulations of Thermal Phase Changes in Finite-size Systems

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 SUN3500 and CRAY-T3E computers. The Lindemann criterion shows that the clusters transform from liquid to solid and then from one solid structure to another in the temperature region 60-130 K.Comment: 4 pages, 5 figures; presented at the conference on computational physics, Aachen (2001) accepted for publication in Comp.Phys.Com

Charge Dependence of Temperature-Driven Phase Transitions of Molecular Nanoclusters: Molecular Dynamics Simulation

Phase transitions (liquid-solid, solid-solid) triggered by temperature changes are studied in free nanosized clusters of TeF_6 (SF_6) with different negative charges assigned to the fluorine atoms. Molecular dynamics simulations at constant energy show that the charge increase from q_F=0.1 e to q_F=0.25 e shifts the melting temperature towards higher values and some of the metastable solid states disappear. The increased repulsive interaction maintains the order in molecular systems at higher temperatures.Comment: 4 pages, 8 figures; presented at the conference on computational physics, Aachen (2001) accepted for publication in Comp.Phys.Com

Square lattice site percolation at increasing ranges of neighbor interactions

We report site percolation thresholds for square lattice with neighbor interactions at various increasing ranges. Using Monte Carlo techniques we found that nearest neighbors (N$^2$), next nearest neighbors (N$^3$), next next nearest neighbors (N$^4$) and fifth nearest neighbors (N$^6$) yield the same $p_c=0.592...$. At odds, fourth nearest neighbors (N$^5$) give $p_c=0.298...$. These results are given an explanation in terms of symmetry arguments. We then consider combinations of various ranges of interactions with (N$^2$+N$^3$), (N$^2$+N$^4$), (N$^2$+N$^3$+N$^4$) and (N$^2$+N$^5$). The calculated associated thresholds are respectively $p_c=0.407..., 0.337..., 0.288..., 0.234...$. The existing Galam--Mauger universal formula for percolation thresholds does not reproduce the data showing dimension and coordination number are not sufficient to build a universal law which extends to complex lattices.Comment: 4 pages, revtex

Deceptive signals of phase transitions in small magnetic clusters

We present an analysis of the thermodynamic properties of small transition metal clusters and show how the commonly used indicators of phase transitions like peaks in the specific heat or magnetic susceptibility can lead to deceptive interpretations of the underlying physics. The analysis of the distribution of zeros of the canonical partition function in the whole complex temperature plane reveals the nature of the transition. We show that signals in the magnetic susceptibility at positive temperatures have their origin at zeros lying at negative temperatures.Comment: 4 pages, 5 figures, revtex4, for further information see http://www.smallsystems.d

Numerical comparison of two approaches for the study of phase transitions in small systems

We compare two recently proposed methods for the characterization of phase transitions in small systems. The validity and usefulness of these approaches are studied for the case of the q=4 and q=5 Potts model, i.e. systems where a thermodynamic limit and exact results exist. Guided by this analysis we discuss then the helix-coil transition in polyalanine, an example of structural transitions in biological molecules.Comment: 16 pages and 7 figure

Classification of phase transitions in small systems

We present a classification scheme for phase transitions in finite systems like atomic and molecular clusters based on the Lee-Yang zeros in the complex temperature plane. In the limit of infinite particle numbers the scheme reduces to the Ehrenfest definition of phase transitions and gives the right critical indices. We apply this classification scheme to Bose-Einstein condensates in a harmonic trap as an example of a higher order phase transitions in a finite system and to small Ar clusters.Comment: 12 pages, 4 figures, accepted for publication in Phys. Rev. Let

Polarimetry of 16Ngs produced in mu --capture on 16O nuclei

A polarimetry technique based on stack targets and /3-'/-coincidences has been applied to the 16N nuclei produced in the ground state capture of negative muons on lb0 nuclei. The performance of the polarimeter and the first measurements of /3-asymmetry due to the longitudinal nuclear polarization are discussed

Structural Transitions and Global Minima of Sodium Chloride Clusters

In recent experiments on sodium chloride clusters structural transitions between nanocrystals with different cuboidal shapes were detected. Here we determine reaction pathways between the low energy isomers of one of these clusters, (NaCl)35Cl-. The key process in these structural transitions is a highly cooperative rearrangement in which two parts of the nanocrystal slip past one another on a {110} plane in a direction. In this way the nanocrystals can plastically deform, in contrast to the brittle behaviour of bulk sodium chloride crystals at the same temperatures; the nanocrystals have mechanical properties which are a unique feature of their finite size. We also report and compare the global potential energy minima for (NaCl)NCl- using two empirical potentials, and comment on the effect of polarization.Comment: extended version, 13 pages, 8 figures, revte