1,820 research outputs found
Multicanonical Simulations Step by Step
The purpose of this article is to provide a starter kit for multicanonical
simulations in statistical physics. Fortran code for the -state Potts model
in dimensions can be downloaded from the Web and this paper
describes simulation results, which are in all details reproducible by running
prepared programs. To allow for comparison with exact results, the internal
energy, the specific heat, the free energy and the entropy are calculated for
the Ising () and the Potts model. % in a temperature range
from down to sufficiently low % temperatures, such that the
groundstates are included in the sampling. Analysis programs, relying on an
all-log jackknife technique, which is suitable for handling sums of very large
numbers, are introduced to calculate our final estimators
Monovalent counterion distributions at highly charged water interfaces: Proton-transfer and Poisson-Boltzmann theory
Surface sensitive synchrotron-X-ray scattering studies reveal the
distributions of monovalent ions next to highly charged interfaces. A lipid
phosphate (dihexadecyl hydrogen-phosphate) was spread as a monolayer at the
air-water interface, containing CsI at various concentrations. Using anomalous
reflectivity off and at the Cs resonance, we provide, for the first
time, spatial counterion distributions (Cs) next to the negatively charged
interface over a wide range of ionic concentrations. We argue that at low salt
concentrations and for pure water the enhanced concentration of hydroniums
HO at the interface leads to proton-transfer back to the phosphate
group by a high contact-potential, whereas high salt concentrations lower the
contact-potential resulting in proton-release and increased surface
charge-density. The experimental ionic distributions are in excellent agreement
with a renormalized-surface-charge Poisson-Boltzmann theory without fitting
parameters or additional assumptions
An investigation of eddy-current damping of multi-stage pendulum suspensions for use in interferometric gravitational wave detectors
In this article we discuss theoretical and experimental investigations of the use of eddy-current damping for multi-stage pendulum suspensions such as those intended for use in Advanced LIGO, the proposed upgrade to LIGO (the US laser interferometric gravitational-wave observatory). The design of these suspensions is based on the triple pendulum suspension design developed for GEO 600, the German/UK interferometric gravitational wave detector, currently being commissioned. In that detector all the low frequency resonant modes of the triple pendulums are damped by control systems using collocated sensing and feedback at the highest mass of each pendulum, so that significant attenuation of noise associated with this so-called local control is achieved at the test masses. To achieve the more stringent noise levels planned for Advanced LIGO, the GEO 600 local control design needs some modification. Here we address one particular approach, namely that of using eddy-current damping as a replacement or supplement to active damping for some or all of the modes of the pendulums. We show that eddy-current damping is indeed a practical alternative to the development of very low noise sensors for active damping of triple pendulums, and may also have application to the heavier quadruple pendulums at a reduced level of damping
Targeted free energy perturbation
A generalization of the free energy perturbation identity is derived, and a
computational strategy based on this result is presented. A simple example
illustrates the efficiency gains that can be achieved with this method.Comment: 8 pages + 1 color figur
Inelastic neutron scattering studies of methyl chloride synthesis over alumina
Not only is alumina the most widely used catalyst support material in the world, it is also an important catalyst in its own right. One major chemical process that uses alumina in this respect is the industrial production of methyl chloride. This is a large scale process (650â000 metric tons in 2010 in the United States), and a key feedstock in the production of silicones that are widely used as household sealants. In this Account, we show how, in partnership with conventional spectroscopic and reaction testing methods, inelastic neutron scattering (INS) spectroscopy can provide additional insight into the active sites present on the catalyst, as well as the intermediates present on the catalyst surface.<p></p>
INS spectroscopy is a form of vibrational spectroscopy, where the spectral features are dominated by modes involving hydrogen. Because of this, most materials including alumina are largely transparent to neutrons. Advantageously, in this technique, the entire âmid-infraredâ, 0â4000 cm<sup>â1</sup>, range is accessible; there is no cut-off at 1400 cm<sup>â1</sup> as in infrared spectroscopy. It is also straightforward to distinguish fundamental modes from overtones and combinations. <p></p>
A key parameter in the catalystâs activity is the surface acidity. In infrared spectroscopy of adsorbed pyridine, the shifts in the ring stretching modes are dependent on the strength of the acid site. However, there is a very limited spectral range available. We discuss how we can observe the low energy ring deformation modes of adsorbed pyridine by INS spectroscopy. These modes can undergo shifts that are as large as those seen with infrared inspectroscopy, potentially enabling finer discrimination between acid sites. <p></p>
Surface hydroxyls play a key role in alumina catalysis, but in infrared spectroscopy, the presence of electrical anharmonicity complicates the interpretation of the OâH stretch region. In addition, the deformations lie below the infrared cut-off. Both of these limitations are irrelevant to INS spectroscopy, and all the modes are readily observable. When we add HCl to the catalyst surface, the acid causes changes in the spectra. We can then deduce both that the surface chlorination leads to enhanced Lewis acidity and that the hydroxyl group must be threefold coordinated. <p></p>
When we react η-alumina with methanol, the catalyst forms a chemisorbed methoxy species. Infrared spectroscopy clearly shows its presence but also indicates the possible coexistence of a second species. Because of INS spectroscopyâs ability to discriminate between fundamental modes and combinations, we were able to unambiguously show that there is a single intermediate present on the surface of the active catalyst. This work represents a clear example where an understanding of the chemistry at the molecular level can help rationalize improvements in a large scale industrial process with both financial and environmental benefits. <p></p>
Monte Carlo simulation and global optimization without parameters
We propose a new ensemble for Monte Carlo simulations, in which each state is
assigned a statistical weight , where is the number of states with
smaller or equal energy. This ensemble has robust ergodicity properties and
gives significant weight to the ground state, making it effective for hard
optimization problems. It can be used to find free energies at all temperatures
and picks up aspects of critical behaviour (if present) without any parameter
tuning. We test it on the travelling salesperson problem, the Edwards-Anderson
spin glass and the triangular antiferromagnet.Comment: 10 pages with 3 Postscript figures, to appear in Phys. Rev. Lett
Multicanonical Multigrid Monte Carlo
To further improve the performance of Monte Carlo simulations of first-order
phase transitions we propose to combine the multicanonical approach with
multigrid techniques. We report tests of this proposition for the
-dimensional field theory in two different situations. First, we
study quantum tunneling for in the continuum limit, and second, we
investigate first-order phase transitions for in the infinite volume
limit. Compared with standard multicanonical simulations we obtain improvement
factors of several resp. of about one order of magnitude.Comment: 12 pages LaTex, 1 PS figure appended. FU-Berlin preprint FUB-HEP 9/9
Free energies of crystalline solids: a lattice-switch Monte Carlo method
We present a method for the direct evaluation of the difference between the
free energies of two crystalline structures, of different symmetry. The method
rests on a Monte Carlo procedure which allows one to sample along a path,
through atomic-displacement-space, leading from one structure to the other by
way of an intervening transformation that switches one set of lattice vectors
for another. The configurations of both structures can thus be sampled within a
single Monte Carlo process, and the difference between their free energies
evaluated directly from the ratio of the measured probabilities of each. The
method is used to determine the difference between the free energies of the fcc
and hcp crystalline phases of a system of hard spheres.Comment: 5 pages Revtex, 3 figure
Temperature and density extrapolations in canonical ensemble Monte Carlo simulations
We show how to use the multiple histogram method to combine canonical
ensemble Monte Carlo simulations made at different temperatures and densities.
The method can be applied to study systems of particles with arbitrary
interaction potential and to compute the thermodynamic properties over a range
of temperatures and densities. The calculation of the Helmholtz free energy
relative to some thermodynamic reference state enables us to study phase
coexistence properties. We test the method on the Lennard-Jones fluids for
which many results are available.Comment: 5 pages, 3 figure
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