Search results for "Ensemble"
showing 10 items of 162 documents
Finite-size scaling in a microcanonical ensemble
1988
The finite-size scaling technique is extended to a microcanonical ensemble. As an application, equilibrium magnetic properties of anL×L square lattice Ising model are computed using the microcanonical ensemble simulation technique of Creutz, and the results are analyzed using the microcanonical ensemble finite-size scaling. The computations were done on the multitransputer system of the Condensed Matter Theory Group at the University of Mainz.
Monte Carlo Tests of Nucleation Concepts in the Lattice Gas Model
2013
The conventional theory of homogeneous and heterogeneous nucleation in a supersaturated vapor is tested by Monte Carlo simulations of the lattice gas (Ising) model with nearest-neighbor attractive interactions on the simple cubic lattice. The theory considers the nucleation process as a slow (quasi-static) cluster (droplet) growth over a free energy barrier $\Delta F^*$, constructed in terms of a balance of surface and bulk term of a "critical droplet" of radius $R^*$, implying that the rates of droplet growth and shrinking essentially balance each other for droplet radius $R=R^*$. For heterogeneous nucleation at surfaces, the barrier is reduced by a factor depending on the contact angle. U…
Recent Exploits of the ISOLTRAP Mass Spectrometer
2013
Abstract The Penning-trap mass spectrometer ISOLTRAP, located at the isotope-separator facility ISOLDE (CERN), is presented in its current form taking into account technical developments since 2007. Three areas of developments are presented. The reference ion sources have been modified to guarantee a sufficient supply of reference ions for mass measurements and systematic studies. Different excitation schemes have been investigated for manipulation of the ion motion in the Penning trap, to enhance either the purification or measurement process. A multi-reflection time-of-flight mass separator has been implemented and can now be routinely used for purification and as a versatile tool for bea…
Determination of the origin and magnitude of logarithmic finite-size effects on interfacial tension: Role of interfacial fluctuations and domain brea…
2014
The ensemble-switch method for computing wall excess free energies of condensed matter is extended to estimate the interface free energies between coexisting phases very accurately. By this method, system geometries with linear dimensions $L$ parallel and $L_z$ perpendicular to the interface with various boundary conditions in the canonical or grandcanonical ensemble can be studied. Using two- and three-dimensional Ising models, the nature of the occurring logarithmic finite size corrections is studied. It is found crucial to include interfacial fluctuations due to "domain breathing".
A comparison of ensemble algorithms for item-weighted Label Ranking
2023
Label Ranking (LR) is a non-standard supervised classification method with the aim of ranking a finite collection of labels according to a set of predictor variables. Traditional LR models assume indifference among alternatives. However, misassigning the ranking position of a highly relevant label is frequently regarded as more severe than failing to predict a trivial label. Moreover, switching two similar alternatives should be considered less severe than switching two different ones. Therefore, efficient LR classifiers should be able to take into account the similarities and individual weights of the items to be ranked. The contribution of this paper is to formulate and compare flexible i…
Monte Carlo Simulations of a Clay Inspired Model Suspension: The Role of Rim Charge
2012
International audience; We present a theoretical investigation of a model clay dispersion in 1-1 salt solutions by varying the particle volume fraction and ionic strength as well as the charge distribution on the clay platelets. The platelets are modeled as discs with charged sites distributed on a hexagonal lattice. The edge sites can be positively charged while the remaining sites are negative giving rise to a strong charge anisotropy. Simulations are carried out using a Monte Carlo method in the canonical ensemble. The interactions between the platelet sites are described with a screened Coulomb potential plus a short range repulsive potential. Simulations show a complex phase behavior. …
Critical end point behaviour in a binary fluid mixture
1997
We consider the liquid-gas phase boundary in a binary fluid mixture near its critical end point. Using general scaling arguments we show that the diameter of the liquid-gas coexistence curve exhibits singular behaviour as the critical end point is approached. This prediction is tested by means of extensive Monte-Carlo simulations of a symmetrical Lennard-Jones binary mixture within the grand canonical ensemble. The simulation results show clear evidence for the proposed singularity, as well as confirming a previously predicted singularity in the coexistence chemical potential [Fisher and Upton, Phys. Rev. Lett. 65, 2402 (1990)]. The results suggest that the observed singularities, particula…
TBSSvis: Visual Analytics for Temporal Blind Source Separation
2020
Temporal Blind Source Separation (TBSS) is used to obtain the true underlying processes from noisy temporal multivariate data, such as electrocardiograms. TBSS has similarities to Principal Component Analysis (PCA) as it separates the input data into univariate components and is applicable to suitable datasets from various domains, such as medicine, finance, or civil engineering. Despite TBSS’s broad applicability, the involved tasks are not well supported in current tools, which offer only text-based interactions and single static images. Analysts are limited in analyzing and comparing obtained results, which consist of diverse data such as matrices and sets of time series. Additionally, p…
Probing molecular wire: synthesis of donor-acceptor ensembles exhibiting long range electron transfer
2005
A series of donor–acceptor arrays (C60–oligo-PPV–exTTF; 16–20) incorporating p-conjugated oligo(phenylenevinylene) wires (oligo-PPV) of different length between p-extended tetrathiafulvalene (exTTF) as electron donor and C60 as electron acceptor has been prepared by multistep convergent synthetic approaches. The electronic interactions between the three electroactive species present in 16–20 were investigated by UV-visible spectroscopy and cyclic voltammetry (CV). Our studies clearly show that, although the C60 units are connected to the exTTF donors through a p-conjugated oligo- PPV framework, no significant electronic interactions are observed in the ground state. Interestingly, photoindu…
CLASSIFICATION THEORY FOR PHASE TRANSITIONS
1993
A refined classification theory for phase transitions in thermodynamics and statistical mechanics in terms of their orders is introduced and analyzed. The refined thermodynamic classification is based on two independent generalizations of Ehrenfests traditional classification scheme. The statistical mechanical classification theory is based on generalized limit theorems for sums of random variables from probability theory and the newly defined block ensemble limit. The block ensemble limit combines thermodynamic and scaling limits and is similar to the finite size scaling limit. The statistical classification scheme allows for the first time a derivation of finite size scaling without reno…