Potential energy landscape-based extended van der Waals equation

The inherent structures ({\it IS}) are the local minima of the potential energy surface or landscape, $U({\bf r})$, of an {\it N} atom system. Stillinger has given an exact {\it IS} formulation of thermodynamics. Here the implications for the equation of state are investigated. It is shown that the van der Waals ({\it vdW}) equation, with density-dependent $a$ and $b$ coefficients, holds on the high-temperature plateau of the averaged {\it IS} energy. However, an additional ``landscape'' contribution to the pressure is found at lower $T$. The resulting extended {\it vdW} equation, unlike the original, is capable of yielding a water-like density anomaly, flat isotherms in the coexistence region {\it vs} {\it vdW} loops, and several other desirable features. The plateau energy, the width of the distribution of {\it IS}, and the ``top of the landscape'' temperature are simulated over a broad reduced density range, $2.0 \ge \rho \ge 0.20$, in the Lennard-Jones fluid. Fits to the data yield an explicit equation of state, which is argued to be useful at high density; it nevertheless reproduces the known values of $a$ and $b$ at the critical point

The Potential Energy Landscape and Mechanisms of Diffusion in Liquids

The mechanism of diffusion in supercooled liquids is investigated from the potential energy landscape point of view, with emphasis on the crossover from high- to low-T dynamics. Molecular dynamics simulations with a time dependent mapping to the associated local mininum or inherent structure (IS) are performed on unit-density Lennard-Jones (LJ). New dynamical quantities introduced include r2_{is}(t), the mean-square displacement (MSD) within a basin of attraction of an IS, R2(t), the MSD of the IS itself, and g_{loc}(t) the mean waiting time in a cooperative region. At intermediate T, r2_{is}(t) posesses an interval of linear t-dependence allowing calculation of an intrabasin diffusion constant D_{is}. Near T_{c} diffusion is intrabasin dominated with D = D_{is}. Below T_{c} the local waiting time tau_{loc} exceeds the time, tau_{pl}, needed for the system to explore the basin, indicating the action of barriers. The distinction between motion among the IS below T_{c} and saddle, or border dynamics above T_{c} is discussed.Comment: submitted to pr

CEOS Land Surface Imaging Constellation Mid-Resolution Optical Guidelines

The LSI community of users is large and varied. To reach all these users as well as potential instrument contributors this document has been organized by measurement parameters of interest such as Leaf Area Index and Land Surface Temperature. These measurement parameters and the data presented in this document are drawn from multiple sources, listed at the end of the document, although the two primary ones are "The Space-Based Global Observing System in 2010 (GOS-2010)" that was compiled for the World Meteorological Organization (WMO) by Bizzarro Bizzarri, and the CEOS Missions, Instruments, and Measurements online database (CEOS MIM). For each measurement parameter the following topics will be discussed: (1) measurement description, (2) applications, (3) measurement spectral bands, and (4) example instruments and mission information. The description of each measurement parameter starts with a definition and includes a graphic displaying the relationships to four general land surface imaging user communities: vegetation, water, earth, and geo-hazards, since the LSI community of users is large and varied. The vegetation community uses LSI data to assess factors related to topics such as agriculture, forest management, crop type, chlorophyll, vegetation land cover, and leaf or canopy differences. The water community analyzes snow and lake cover, water properties such as clarity, and body of water delineation. The earth community focuses on minerals, soils, and sediments. The geo-hazards community is designed to address and aid in emergencies such as volcanic eruptions, forest fires, and large-scale damaging weather-related events

Entropy, Dynamics and Instantaneous Normal Modes in a Random Energy Model

It is shown that the fraction f of imaginary frequency instantaneous normal modes (INM) may be defined and calculated in a random energy model(REM) of liquids. The configurational entropy S and the averaged hopping rate among the states R are also obtained and related to f, with the results R~f and S=a+b*ln(f). The proportionality between R and f is the basis of existing INM theories of diffusion, so the REM further confirms their validity. A link to S opens new avenues for introducing INM into dynamical theories. Liquid 'states' are usually defined by assigning a configuration to the minimum to which it will drain, but the REM naturally treats saddle-barriers on the same footing as minima, which may be a better mapping of the continuum of configurations to discrete states. Requirements of a detailed REM description of liquids are discussed

Mean-atom-trajectory model for the velocity autocorrelation function of monatomic liquids

We present a model for the motion of an average atom in a liquid or supercooled liquid state and apply it to calculations of the velocity autocorrelation function $Z(t)$ and diffusion coefficient $D$. The model trajectory consists of oscillations at a distribution of frequencies characteristic of the normal modes of a single potential valley, interspersed with position- and velocity-conserving transits to similar adjacent valleys. The resulting predictions for $Z(t)$ and $D$ agree remarkably well with MD simulations of Na at up to almost three times its melting temperature. Two independent processes in the model relax velocity autocorrelations: (a) dephasing due to the presence of many frequency components, which operates at all temperatures but which produces no diffusion, and (b) the transit process, which increases with increasing temperature and which produces diffusion. Because the model provides a single-atom trajectory in real space and time, including transits, it may be used to calculate all single-atom correlation functions.Comment: LaTeX, 8 figs. This is an updated version of cond-mat/0002057 and cond-mat/0002058 combined Minor changes made to coincide with published versio

High Sensitivity DNA Detection Using Gold Nanoparticle Functionalised Polyaniline Nanofibres

Polyaniline (PANI) nanofibres (PANI-NF) have been modified with chemically grown gold nanoparticles to give a nanocomposite material (PANI-NF–AuNP) and deposited on gold electrodes. Single stranded capture DNA was then bound to the gold nanoparticles and the underlying gold electrode and allowed to hybridise with a complementary target strand that is uniquely associated with the pathogen, Staphylococcus aureus (S. aureus), that causes mastitis. Significantly, cyclic voltammetry demonstrates that deposition of the gold nanoparticles increases the area available for DNA immobilisation by a factor of approximately 4. EPR reveals that the addition of the Au nanoparticles efficiently decreases the interactions between adjacent PANI chains and/or motional broadening. Finally, a second horseradish peroxidase (HRP) labelled DNA strand hybridises with the target allowing the concentration of the target DNA to be detected by monitoring the reduction of a hydroquinone mediator in solution. The sensors have a wide dynamic range, excellent ability to discriminate DNA mismatches and a high sensitivity. Semi-log plots of the pathogen DNA concentration vs. faradaic current were linear from 150 × 10−12 to 1 × 10−6 mol L−1 and pM concentrations could be detected without the need for molecular, e.g., PCR or NASBA, amplification

Randomized Controlled Trials: How Can We Know “What Works”?

“Evidence-based” methods, which most prominently include randomized controlled trials, have gained increasing purchase as the “gold standard” for assessing the effect of public policies. But the enthusiasm for evidence-based research overlooks questions about the reliability and applicability of experimental findings to diverse real-world settings. Perhaps surprisingly, a qualitative study of British educators suggests that they are aware of these limitations and therefore take evidence-based findings with a much larger grain of salt than do policy makers. Their experience suggests that the real world is more heterogeneous than the world imagined by evidence-based policy enthusiasts

Investigating red knot migration ecology along the Georgia coast: fall 2015 and spring 2013, 2015-16 season summaries

The rufa subspecies of the Red Knot (Calidris canutus) has declined significantly in the past 35 years, leading to federal listing (US Fish and Wildlife Service Federal Register Vol. 79 No. 238, 2014a) under the Endangered Species Act in the United States (16 U.S.C. 1531 et. seq) and Canada (COSEWIC 2007, SARA 2007). The determination of regional population estimates and identification of major stopover sites are considered to be the highest priority for the Georgia Department of Natural Resources State Wildlife Action Plan (2015), the Atlantic Flyway Shorebird Business Strategy (Winn et al. 2013), the US Shorebird Plan (Brown et al. 2001), the USFWS Red Knot Spotlight Species Action Plan (2010), and the Western Hemisphere Shorebird Reserve Network (WHSRN) Red Knot Conservation Plan for the Western Hemisphere (Niles et al. 2010a). The Georgia Department of Natural Resources State Wildlife Action Plan ranks the Red Knot as a high priority species (with state status of “Rare”) and ranks research of the Red Knot as one of the primary conservation actions needed within the state. A large percentage (3-6%) of Red Knots have been previously captured and tagged with unique 2 to 3 digits alpha-numeric bands. This marked population allows for mark-resight studies of migratory populations of Red Knots with no capturing involved. We detected a total of 43,686 Red Knots during daily surveys in spring 2016 along the Georgia Coast; of those, 10,029 were scanned for flags, and 1,255 individually banded Red Knots were resighted within the spring migrant population. A total of 158 marked to unmarked ratios were recorded during the field season, with an average of 3.8% of Red Knots individually marked over the course of the spring. The estimated superpopulation size for the spring 2016 season is 11,948 Red Knots (95% credible interval: 9,821 – 16,405). The mean Minimum-length-of-stay (MINLOS) for Red Knots staging in Georgia was 9.8day±11.1SD. A total of 3,805 Red Knots were detected on daily surveys during fall migration 2015; of those, 2,231 individuals were scanned for flags, and 140 individually banded Red Knots were resighted within that group. A total of 78 marked to unmarked ratios were recorded during the field season, with an average 3.4% of Red Knots banded. A total of 68 individuals were identified during the fall season, which was not enough data to analyze the population migrating through the Georgia Coast in fall 2015. We determined relative use along the Georgia Coast in spring and fall migration through a combination of aerial and ground based surveys. We created a GIS database of all encounters of Red Knots along the barrier Island chain, totaling 299 locations and 98,155 Red Knots mapped. The Georgia Coast is a major stopover area annually for rufa Red Knots in spring migration and in certain years in fall migration. The superpopulation utilizing the coast in fall migration can exceed 23,000 birds (Lyons et al. 2017 in press) and the estimates of spring migration superpopulation from this study ranges between 8,000 and 14,000 birds. The total estimated population of rufa Red Knots is 42,000 birds (Andres et al. 2012), suggesting that a high percentage of rufa knots are using the Georgia Coast in spring and in some years fall migration. There appears to be less variation in spring migration superpopulations between years than in fall migration, suggesting a more stable (but less abundant) food source for spring migrants

Development and Characterisation of a Gas System and its Associated Slow-Control System for an ATLAS Small-Strip Thin Gap Chamber Testing Facility

A quality assurance and performance qualification laboratory was built at McGill University for the Canadian-made small-strip Thin Gap Chamber (sTGC) muon detectors produced for the 2019-2020 ATLAS experiment muon spectrometer upgrade. The facility uses cosmic rays as a muon source to ionise the quenching gas mixture of pentane and carbon dioxide flowing through the sTGC detector. A gas system was developed and characterised for this purpose, with a simple and efficient gas condenser design utilizing a Peltier thermoelectric cooler (TEC). The gas system was tested to provide the desired 45 vol% pentane concentration. For continuous operations, a state-machine system was implemented with alerting and remote monitoring features to run all cosmic-ray data-acquisition associated slow-control systems, such as high/low voltage, gas system and environmental monitoring, in a safe and continuous mode, even in the absence of an operator.Comment: 23 pages, LaTeX, 14 figures, 4 tables, proof corrections for Journal of Instrumentation (JINST), including corrected Fig. 8b