Optical contamination control in the Advanced LIGO ultra-high vacuum system

Fused silica optics in the Advanced Laser Interferometer Gravitational-Wave Observatory (LIGO) detectors are extremely sensitive to optical scattering and absorption losses induced by both particulate and hydrocarbon contamination. At full power, the optical surfaces are illuminated with up to 200 kW/cm^2. Additionally, the round-trip test mass cavity loss budget is limited to 70 ppm total from all sources. Even low-level contaminants can result in laser damage to optics during the operation the interferometers, and/or the unacceptable reduction of overall detector sensitivity. These risks are mitigated by a two-pronged approach: quantifying contamination sources and the extent of contamination, then reducing sources and cleaning optics in-situ. As a result of these ongoing efforts, we now have a better understanding of what the contamination levels and sources are, and have made significant improvements to methods of controlling contamination, thus protecting the optics from losses and laser damage in the Advanced LIGO Interferometers

Monte Carlo simulations of the screening potential of the Yukawa one-component plasma

A Monte Carlo scheme to sample the screening potential H(r) of Yukawa plasmas notably at short distances is presented. This scheme is based on an importance sampling technique. Comparisons with former results for the Coulombic one-component plasma are given. Our Monte Carlo simulations yield an accurate estimate of H(r) as well for short range and long range interparticle distances.Comment: to be published in Journal of Physics A: Mathematical and Genera

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 Recursions

The problem of calculating multicanonical parameters recursively is discussed. I describe in detail a computational implementation which has worked reasonably well in practice.Comment: 23 pages, latex, 4 postscript figures included (uuencoded Z-compressed .tar file created by uufiles), figure file corrected

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

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 $m$ through the restricted free energy $F(m)$ and are designed to give the correct equilibrium distribution for $m$. 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 $H$, and the observation of distinct field regions in which the derivative of the lifetime with respect to $1/H$ depends differently on $H$. In addition, at very low temperatures we observe oscillatory behavior of this derivative with respect to $H$, 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

Free energy barrier for melittin reorientation from a membrane-bound state to a transmembrane state

An important step in a phospholipid membrane pore formation by melittin antimicrobial peptide is a reorientation of the peptide from a surface into a transmembrane conformation. In this work we perform umbrella sampling simulations to calculate the potential of mean force (PMF) for the reorientation of melittin from a surface-bound state to a transmembrane state and provide a molecular level insight into understanding peptide and lipid properties that influence the existence of the free energy barrier. The PMFs were calculated for a peptide to lipid (P/L) ratio of 1/128 and 4/128. We observe that the free energy barrier is reduced when the P/L ratio increased. In addition, we study the cooperative effect; specifically we investigate if the barrier is smaller for a second melittin reorientation, given that another neighboring melittin was already in the transmembrane state. We observe that indeed the barrier of the PMF curve is reduced in this case, thus confirming the presence of a cooperative effect

Multi-Overlap Simulations for Transitions between Reference Configurations

We introduce a new procedure to construct weight factors, which flatten the probability density of the overlap with respect to some pre-defined reference configuration. This allows one to overcome free energy barriers in the overlap variable. Subsequently, we generalize the approach to deal with the overlaps with respect to two reference configurations so that transitions between them are induced. We illustrate our approach by simulations of the brainpeptide Met-enkephalin with the ECEPP/2 energy function using the global-energy-minimum and the second lowest-energy states as reference configurations. The free energy is obtained as functions of the dihedral and the root-mean-square distances from these two configurations. The latter allows one to identify the transition state and to estimate its associated free energy barrier.Comment: 12 pages, (RevTeX), 14 figures, Phys. Rev. E, submitte

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

Constraint methods for determining pathways and free energy of activated processes

Activated processes from chemical reactions up to conformational transitions of large biomolecules are hampered by barriers which are overcome only by the input of some free energy of activation. Hence, the characteristic and rate-determining barrier regions are not sufficiently sampled by usual simulation techniques. Constraints on a reaction coordinate r have turned out to be a suitable means to explore difficult pathways without changing potential function, energy or temperature. For a dense sequence of values of r, the corresponding sequence of simulations provides a pathway for the process. As only one coordinate among thousands is fixed during each simulation, the pathway essentially reflects the system's internal dynamics. From mean forces the free energy profile can be calculated to obtain reaction rates and insight in the reaction mechanism. In the last decade, theoretical tools and computing capacity have been developed to a degree where simulations give impressive qualitative insight in the processes at quantitative agreement with experiments. Here, we give an introduction to reaction pathways and coordinates, and develop the theory of free energy as the potential of mean force. We clarify the connection between mean force and constraint force which is the central quantity evaluated, and discuss the mass metric tensor correction. Well-behaved coordinates without tensor correction are considered. We discuss the theoretical background and practical implementation on the example of the reaction coordinate of targeted molecular dynamics simulation. Finally, we compare applications of constraint methods and other techniques developed for the same purpose, and discuss the limits of the approach