1,659 research outputs found
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
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
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
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 (650 000 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 “mid-infrared”, 0–4000 cm<sup>–1</sup>, range is accessible; there is no cut-off at 1400 cm<sup>–1</sup> as in infrared spectroscopy. It is also straightforward to distinguish fundamental modes from overtones and combinations. <p></p>
A key parameter in the catalyst’s 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 O–H 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 spectroscopy’s 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>
Equilibrium Sampling From Nonequilibrium Dynamics
We present some applications of an Interacting Particle System (IPS)
methodology to the field of Molecular Dynamics. This IPS method allows several
simulations of a switched random process to keep closer to equilibrium at each
time, thanks to a selection mechanism based on the relative virtual work
induced on the system. It is therefore an efficient improvement of usual
non-equilibrium simulations, which can be used to compute canonical averages,
free energy differences, and typical transitions paths
Multicanonical Hybrid Monte Carlo: Boosting Simulations of Compact QED
We demonstrate that substantial progress can be achieved in the study of the
phase structure of 4-dimensional compact QED by a joint use of hybrid Monte
Carlo and multicanonical algorithms, through an efficient parallel
implementation. This is borne out by the observation of considerable speedup of
tunnelling between the metastable states, close to the phase transition, on the
Wilson line. We estimate that the creation of adequate samples (with order 100
flip-flops) becomes a matter of half a year's runtime at 2 Gflops sustained
performance for lattices of size up to 24^4.Comment: 15 pages, 8 figure
The structure of fluid trifluoromethane and methylfluoride
We present hard X-ray and neutron diffraction measurements on the polar
fluorocarbons HCF3 and H3CF under supercritical conditions and for a range of
molecular densities spanning about a factor of ten. The Levesque-Weiss-Reatto
inversion scheme has been used to deduce the site-site potentials underlying
the measured partial pair distribution functions. The orientational
correlations between adjacent fluorocarbon molecules -- which are characterized
by quite large dipole moments but no tendency to form hydrogen bonds -- are
small compared to a highly polar system like fluid hydrogen chloride. In fact,
the orientational correlations in HCF3 and H3CF are found to be nearly as small
as those of fluid CF4, a fluorocarbon with no dipole moment.Comment: 11 pages, 9 figure
Seismic isolation and suspension systems for Advanced LIGO
To meet the overall isolation and alignment requirements for the optics in Advanced LIGO, the planned upgrade to LIGO, the US laser interferometric gravitational wave observatory, we are developing three sub-systems: a hydraulic external pre-isolator for low frequency alignment and control, a two-stage active isolation platform designed to give a factor of ~1000 attenuation at 10 Hz, and a multiple pendulum suspension system that provides passive isolation above a few hertz. The hydraulic stage uses laminar-flow quiet hydraulic actuators with millimeter range, and provides isolation and alignment for the optics payload below 10 Hz, including correction for measured Earth tides and the microseism. This stage supports the in-vacuum two-stage active isolation platform, which reduces vibration using force feedback from inertial sensor signals in six degrees of freedom. The platform provides a quiet, controlled structure to mount the suspension system. This latter system has been developed from the triple pendulum suspension used in GEO 600, the German/UK gravitational wave detector. To meet the more stringent noise levels required in Advanced LIGO, the baseline design for the most sensitive optics calls for a quadruple pendulum, whose final stage consists of a 40 kg sapphire mirror suspended on fused silica ribbons to reduce suspension thermal noise
A Method to Study Relaxation of Metastable Phases: Macroscopic Mean-Field Dynamics
We propose two different macroscopic dynamics to describe the decay of
metastable phases in many-particle systems with local interactions. These
dynamics depend on the macroscopic order parameter through the restricted
free energy and are designed to give the correct equilibrium
distribution for . The connection between macroscopic dynamics and the
underlying microscopic dynamic are considered in the context of a projection-
operator formalism. Application to the square-lattice nearest-neighbor Ising
ferromagnet gives good agreement with droplet theory and Monte Carlo
simulations of the underlying microscopic dynamic. This includes quantitative
agreement for the exponential dependence of the lifetime on the inverse of the
applied field , and the observation of distinct field regions in which the
derivative of the lifetime with respect to depends differently on . In
addition, at very low temperatures we observe oscillatory behavior of this
derivative with respect to , due to the discreteness of the lattice and in
agreement with rigorous results. Similarities and differences between this work
and earlier works on finite Ising models in the fixed-magnetization ensemble
are discussed.Comment: 44 pages RevTeX3, 11 uuencoded Postscript figs. in separate file
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