Surface-induced melting of metal nanoclusters

We investigate the size effect on melting of metal nanoclusters by molecular dynamics simulation and thermo dynamic theory based on Kofman's melt model. By the minimization of the free energy of metal nanoclusters with respect to the thickness of the surface liquid layer, it has been found that the nanoclusters of the same metal have the same premelting temperature T-pre = T-0 - T-0(gamma(su) - gamma(lv) - gamma(sl))/(rhoLxi) (T-0 is the melting point of bulk metal, gamma(sv) the solid-vapour interfacial free energy, gamma(sl) the liquid-vapour interfacial free energy, gamma(sl),l the solid-liquid interfacial free energy, p the density of metal, L the latent heat of bulk metal, and xi the characteristic length of surface-interface interaction) to be independent of the size of nanoclusters, so that the characteristic length of a metal can be obtained easily by T-pre, which can be obtained by experiments or molecular dynamics (MD) simulations. The premelting temperature T-pre of Cu is obtained by AID simulations, then xi is obtained. The melting point T-cm is further predicted by free energy analysis and is in good agreement with the result of our MD simulations. We also predict the maximum premelting-liquid width of Cu nanoclusters with various sizes and the critical size, below which there is no premelting.

Experimental-study of free-surface oscillations of a liquid bridge by optical diagnostics

A non-contact optical method, consisting of a projecting grating technique for the relative measurement of a surface, and a technique of absolute measurement at a fixed point on the surface, are applied to measure the free surface vibration in a liquid bridge of half floating zone with small typical scale of a few of mm for emphasizing the thermocapillary effect in comparison with the effect of buoyancy. The radii variations in both longitudinal and azimuthal directions are obtained, and, then, the feature of surface wave could be analyzed in detail. The results show that there are values of principal oscillatory frequencies at different positions of free surface. The amplitudes of surface waves in longitudinal and azimuthal directions are several mum and several tenths of mum in order of magnitude. The phase of two-dimensional surface waves is different at different height for fixed cross section or at different azimuthal angle for fixed height. The wave features are discussed for the cases of typical parameter ranges.

Two-dimensional short surface-waves of an oscillating cylinder with arbitrary shape of cross-section

The 2-D short surface waves produced by a partially submerged cylinder which performsarbitrary oscillating motion are discussed. The uniformly valid solution which is applicableto all kinds of cylinder wall cases at waterline point is obtained. It is pointed out that thesolution obtained by Holford[J] for the vertical oscillating motion of a cylinder is incomplete.The reason why his solution cannot go over to that for the case of vertical cylinder wall atwaterline point is also pointed out.

Reducing non-point DOC and nitrogen exports from rice fields: A pilot study and quantitative survey to determine the effects of different hydrologic management practices : Deliverable 15.3 Final Report

Rice cultivation at any level in the Sacramento–San Joaquin Delta (existing or expanded) compels the need to quantify surface and subsurface loads of dissolved organic carbon (DOC), disinfection byproduct precursors (DBPPs) and nitrogen. This information can be used to develop Best Management Practices (BMPs) to reduce export of these constituents in order to improve drinking water quality. Although rice cultivation in the Delta is relatively limited, several factors outside of this research could contribute to increased rice acreage in the Delta: • Recently developed rice varieties seem more suitable for the Delta climate than earlier varieties which required warmer conditions; • Previous economic analyses (Appendix A.10) suggest rice is more profitable than corn, a dominant land use in the Delta; • Recent studies on wetlands at Twitchell Island suggest rice production can help mitigate oxidative subsidence (Miller et al. 2000); • The different oxidative states that result from flooding in rice as compared to those found in crops that require drained soils may help control crop specific weeds and nematodes when rice is incorporated into a crop rotation; and • Providing flooded conditions during a greater part of the year than other crops may benefit water birds. ... (PDF contains 249 pages)

Protected species aerial survey data collection and analysis in waters underlying the R-5306A airspace: final report submitted to US Marine Corps, MCAS Cherry Point

To be in compliance with the Endangered Species Act and the Marine Mammal Protection Act, the United States Department of the Navy is required to assess the potential environmental impacts of conducting at-sea training operations on sea turtles and marine mammals. Limited recent and area-specific density data of sea turtles and dolphins exist for many of the Navy’s operations areas (OPAREAs), including the Marine Corps Air Station (MCAS) Cherry Point OPAREA, which encompasses portions of Core and Pamlico Sounds, North Carolina. Aerial surveys were conducted to document the seasonal distribution and estimated density of sea turtles and dolphins within Core Sound and portions of Pamlico Sound, and coastal waters extending one mile offshore. Sea Surface Temperature (SST) data for each survey were extracted from 1.4 km/pixel resolution Advanced Very High Resolution Radiometer remote images. A total of 92 turtles and 1,625 dolphins were sighted during 41 aerial surveys, conducted from July 2004 to April 2006. In the spring (March – May; 7.9°C to 21.7°C mean SST), the majority of turtles sighted were along the coast, mainly from the northern Core Banks northward to Cape Hatteras. By the summer (June – Aug.; 25.2°C to 30.8°C mean SST), turtles were fairly evenly dispersed along the entire survey range of the coast and Pamlico Sound, with only a few sightings in Core Sound. In the autumn (Sept. – Nov.; 9.6°C to 29.6°C mean SST), the majority of turtles sighted were along the coast and in eastern Pamlico Sound; however, fewer turtles were observed along the coast than in the summer. No turtles were seen during the winter surveys (Dec. – Feb.; 7.6°C to 11.2°C mean SST). The estimated mean surface density of turtles was highest along the coast in the summer of 2005 (0.615 turtles/km², SE = 0.220). In Core and Pamlico Sounds the highest mean surface density occurred during the autumn of 2005 (0.016 turtles/km², SE = 0.009). The mean seasonal abundance estimates were always highest in the coastal region, except in the winter when turtles were not sighted in either region. For Pamlico Sound, surface densities were always greater in the eastern than western section. The range of mean temperatures at which turtles were sighted was 9.68°C to 30.82°C. The majority of turtles sighted were within water ≥ 11°C. Dolphins were observed within estuarine waters and along the coast year-round; however, there were some general seasonal movements. In particular, during the summer sightings decreased along the coast and dolphins were distributed throughout Core and Pamlico Sounds, while in the winter the majority of dolphins were located along the coast and in southeastern Pamlico Sound. Although relative numbers changed seasonally between these areas, the estimated mean surface density of dolphins was highest along the coast in the spring of 2006 (9.564 dolphins/km², SE = 5.571). In Core and Pamlico Sounds the highest mean surface density occurred during the autumn of 2004 (0.192 dolphins/km², SE = 0.066). The estimated mean surface density of dolphins was lowest along the coast in the summer of 2004 (0.461 dolphins/km², SE = 0.294). The estimated mean surface density of dolphins was lowest in Core and Pamlico Sounds in the summer of 2005 (0.024 dolphins/km², SE = 0.011). In Pamlico Sound, estimated surface densities were greater in the eastern section except in the autumn. Dolphins were sighted throughout the entire range of mean SST (7.60°C to 30.82°C), with a tendency towards fewer dolphins sighted as water temperatures increased. Based on the findings of this study, sea turtles are most likely to be encountered within the OPAREAs when SST is ≥ 11°C. Since sea turtle distributions are generally limited by water temperature, knowing the SST of a given area is a useful predictor of sea turtle presence. Since dolphins were observed within estuarine waters year-round and throughout the entire range of mean SST’s, they likely could be encountered in the OPAREAs any time of the year. Although our findings indicated the greatest number of dolphins to be present in the winter and the least in the summer, their movements also may be related to other factors such as the availability of prey. (PDF contains 28 pages)

Seafood safety: economics of Hazard Analysis and Critical Control Point (HACCP) programmes

Seventy percent of the world's catch of fish and fishery products is consumed as food. Fish and shellfish products represent 15.6 percent of animal protein supply and 5.6 percent of total protein supply on a worldwide basis. Developing countries account for almost 50 percent of global fish exports. Seafood-borne disease or illness outbreaks affect consumers both physically and financially, and create regulatory problems for both importing and exporting countries. Seafood safety as a commodity cannot be purchased in the marketplace and government intervenes to regulate the safety and quality of seafood. Theoretical issues and data limitations create problems in estimating what consumers will pay for seafood safety and quality. The costs and benefits of seafood safety must be considered at all levels, including the fishers, fish farmers, input suppliers to fishing, processing and trade, seafood processors, seafood distributors, consumers and government. Hazard Analysis Critical Control Point (HACCP) programmes are being implemented on a worldwide basis for seafood. Studies have been completed to estimate the cost of HACCP in various shrimp, fish and shellfish plants in the United States, and are underway for some seafood plants in the United Kingdom, Canada and Africa. Major developments within the last two decades have created a set of complex trading situations for seafood. Current events indicate that seafood safety and quality can be used as non-tariff barriers to free trade. Research priorities necessary to estimate the economic value and impacts of achieving safer seafood are outlined at the consumer, seafood production and processing, trade and government levels. An extensive list of references on the economics of seafood safety and quality is presented. (PDF contains 56 pages; captured from html.)

Reconstructing an 83-Year Time Series of Daily Sea Surface Temperature at Pacific Grove, California

Daily sea surface temperatures have been acquired at the Hopkins Marine Station in Pacific Grove, California since January 20, 1919.This time series is one of the longest oceanographic records along the U.S. west coast. Because of its length it is well-suited for studying climate-related and oceanic variability on interannual, decadal, and interdecadal time scales. The record, however, is not homogeneous, has numerous gaps, contains possible outliers, and the observations were not always collected at the same time each day. Because of these problems we have undertaken the task of reconstructing this long and unique series. We describe the steps that were taken and the methods that were used in this reconstruction. Although the methods employed are basic, we believe that they are consistent with the quality of the data. The reconstructed record has values at every time point, original, or estimated, and has been adjusted for time-of-day variations where this information was available. Possible outliers have also been examined and replaced where their credibility could not be established. Many of the studies that have employed the Hopkins time series have not discussed the issue of data quality and how these problems were addressed. Because of growing interest in this record, it is important that a single, well-documented version be adopted, so that the results of future analyses can be directly compared. Although additional work may be done to further improve the quality of this record, it is now available via the internet. [PDF contains 48 pages]

The effects of surface tension on the elastic properties of nano structures

In the absence of external loading, surface tension will induce a residual stress field in the bulk of nano structures. However, in the prediction of mechanical properties of nano structures, the elastic response of the bulk is usually described by classical Hooke’s law, in which the aforementioned residual stress was neglected in the existing literatures. The present paper investigates the influences of surface tension and the residual stress in the bulk induced by the surface tension on the elastic properties of nano structures. We firstly present the surface elasticity in the Lagrangian and the Eulerian descriptions and point out that even in the case of infinitesimal deformations the reference and the current configurations should be discriminated; otherwise the out-plane terms of surface displacement gradient, associated with the surface tension, may sometimes be overlooked in the Eulerian descriptions, particularly for curved and rotated surfaces. Then, the residual stress in the bulk is studied through the non-classical boundary conditions and used to construct the linear elastic constitutive relations for the bulk material. Finally, these relations are adopted to analyze the size-dependent properties of pure bending of Al nanowires. The present results show that surface tension will considerably affect the effective Young’s modulus of Al nanowires, which decrease with either the decrease of nanowires thickness or the increase of the aspect ratio.

The organometallic chemistry of the Ru(001) surface

The organometallic chemistry of the hexagonally close-packed Ru(001) surface has been studied using electron energy loss spectroscopy and thermal desorption mass spectrometry. The molecules that have been studied are acetylene, formamide and ammonia. The chemistry of acetylene and formamide has also been investigated in the presence of coadsorbed hydrogen and oxygen adatoms.

Acetylene is adsorbed molecularly on Ru(001) below approximately 230 K, with rehybridization of the molecule to nearly sp^3 occurring. The principal decomposition products at higher temperatures are ethylidyne (CCH_3) and acetylide (CCH) between 230 and 350 K, and methylidyne (CH) and surface carbon at higher temperatures. Some methylidyne is stable to approximately 700 K. The preadsorption of hydrogen does not alter the decomposition products of acetylene, but reduces the saturation coverage and also leads to the formation of a small amount of ethylene (via an η^2-CHCH_2 species) which desorbs molecularly near 175 K. Preadsorbed oxygen also reduces the saturation coverage of acetylene but has virtually no effect on the nature of the molecularly chemisorbed acetylene. It does, however, lead to the formation of an sp^2-hybridized vinylidene (CCH_2) species in the decomposition of acetylene, in addition to the decomposition products that are formed on the clean surface. There is no molecular desorption of chemisorbed acetylene from clean Ru(001), hydrogen-presaturated Ru(001), or oxygen-presaturated Ru(001).

The adsorption and decomposition of formamide has been studied on clean Ru(001), hydrogen-presaturated Ru(001), and Ru(001)-p(1x2)-O (oxygen adatom coverage = 0.5). On clean Ru(001), the adsorption of low coverages of formamide at 80 K results in CH bond cleavage and rehybridization of the carbonyl double bond to produce an η^2 (C,O)-NH_2CO species. This species is stable to approximately 250 K at which point it decomposes to yield a mixture of coadsorbed carbon monoxide, ammonia, an NH species and hydrogen adatoms. The decomposition of NH to hydrogen and nitrogen adatoms occurs between 350 and 400 K, and the thermal desorption products are NH_3 (-315 K), H_2 (-420 K), CO (-480 K) and N_2 (-770 K). At higher formamide coverages, some formamide is adsorbed molecularly at 80 K, leading both to molecular desorption and to the formation of a new surface intermediate between 300 and 375 K that is identified tentatively as η^1(N)-NCHO. On Ru(001)- p(1x2)-O and hydrogen-presaturated Ru(001), formamide adsorbs molecularly at 80 K in an η^1(O)- NH_2CHO configuration. On the oxygen-precovered surface, the molecularly adsorbed formamide undergoes competing desorption and decomposition, resulting in the formation of an η^2(N,O)-NHCHO species (analogous to a bidentate formate) at approximately 265 K. This species decomposes near 420 K with the evolution of CO and H_2 into the gas phase. On the hydrogen precovered surface, the Η^1(O)-NH_2CHO converts below 200 K to η^2(C,O)-NH_2CHO and η^2(C,O)-NH^2CO, with some molecular desorption occurring also at high coverage. The η^2(C,O)-bonded species decompose in a manner similar to the decomposition of η^2(C,O)-NH_2CO on the clean surface, although the formation of ammonia is not detected.

Ammonia adsorbs reversibly on Ru(001) at 80 K, with negligible dissociation occurring as the surface is annealed The EEL spectra of ammonia on Ru(001) are very similar to those of ammonia on other metal surfaces. Off-specular EEL spectra of chemisorbed ammonia allow the v(Ru-NH_3) and ρ(NH_3) vibrational loss features to be resolved near 340 and 625 cm^(-1), respectively. The intense δ_g (NH_3) loss feature shifts downward in frequency with increasing ammonia coverage, from approximately 1160 cm^(-1) in the low coverage limit to 1070 cm^(-1) at saturation. In coordination compounds of ammonia, the frequency of this mode shifts downward with decreasing charge on the metal atom, and its downshift on Ru(001) can be correlated with the large work function decrease that the surface has previously been shown to undergo when ammonia is adsorbed. The EELS data are consistent with ammonia adsorption in on-top sites. Second-layer and multilayer ammonia on Ru(001) have also been characterized vibrationally, and the results are similar to those obtained for other metal surfaces.

Determination of source finiteness and depth of large earthquakes

In this thesis, a method to retrieve the source finiteness, depth of faulting, and the mechanisms of large earthquakes from long-period surface waves is developed and applied to several recent large events.

In Chapter 1, source finiteness parameters of eleven large earthquakes were determined from long-period Rayleigh waves recorded at IDA and GDSN stations. The basic data set is the seismic spectra of periods from 150 to 300 sec. Two simple models of source finiteness are studied. The first model is a point source with finite duration. In the determination of the duration or source-process times, we used Furumoto's phase method and a linear inversion method, in which we simultaneously inverted the spectra and determined the source-process time that minimizes the error in the inversion. These two methods yielded consistent results. The second model is the finite fault model. Source finiteness of large shallow earthquakes with rupture on a fault plane with a large aspect ratio was modeled with the source-finiteness function introduced by Ben-Menahem. The spectra were inverted to find the extent and direction of the rupture of the earthquake that minimize the error in the inversion. This method is applied to the 1977 Sumbawa, Indonesia, 1979 Colombia-Ecuador, 1983 Akita-Oki, Japan, 1985 Valparaiso, Chile, and 1985 Michoacan, Mexico earthquakes. The method yielded results consistent with the rupture extent inferred from the aftershock area of these earthquakes.

In Chapter 2, the depths and source mechanisms of nine large shallow earthquakes were determined. We inverted the data set of complex source spectra for a moment tensor (linear) or a double couple (nonlinear). By solving a least-squares problem, we obtained the centroid depth or the extent of the distributed source for each earthquake. The depths and source mechanisms of large shallow earthquakes determined from long-period Rayleigh waves depend on the models of source finiteness, wave propagation, and the excitation. We tested various models of the source finiteness, Q, the group velocity, and the excitation in the determination of earthquake depths.

The depth estimates obtained using the Q model of Dziewonski and Steim (1982) and the excitation functions computed for the average ocean model of Regan and Anderson (1984) are considered most reasonable. Dziewonski and Steim's Q model represents a good global average of Q determined over a period range of the Rayleigh waves used in this study. Since most of the earthquakes studied here occurred in subduction zones Regan and Anderson's average ocean model is considered most appropriate.

Our depth estimates are in general consistent with the Harvard CMT solutions. The centroid depths and their 90 % confidence intervals (numbers in the parentheses) determined by the Student's t test are: Colombia-Ecuador earthquake (12 December 1979), d = 11 km, (9, 24) km; Santa Cruz Is. earthquake (17 July 1980), d = 36 km, (18, 46) km; Samoa earthquake (1 September 1981), d = 15 km, (9, 26) km; Playa Azul, Mexico earthquake (25 October 1981), d = 41 km, (28, 49) km; El Salvador earthquake (19 June 1982), d = 49 km, (41, 55) km; New Ireland earthquake (18 March 1983), d = 75 km, (72, 79) km; Chagos Bank earthquake (30 November 1983), d = 31 km, (16, 41) km; Valparaiso, Chile earthquake (3 March 1985), d = 44 km, (15, 54) km; Michoacan, Mexico earthquake (19 September 1985), d = 24 km, (12, 34) km.

In Chapter 3, the vertical extent of faulting of the 1983 Akita-Oki, and 1977 Sumbawa, Indonesia earthquakes are determined from fundamental and overtone Rayleigh waves. Using fundamental Rayleigh waves, the depths are determined from the moment tensor inversion and fault inversion. The observed overtone Rayleigh waves are compared to the synthetic overtone seismograms to estimate the depth of faulting of these earthquakes. The depths obtained from overtone Rayleigh waves are consistent with the depths determined from fundamental Rayleigh waves for the two earthquakes. Appendix B gives the observed seismograms of fundamental and overtone Rayleigh waves for eleven large earthquakes.

Methods of multiparameter inversion of seismic data using the acoustic and elastic born approximations

This thesis presents two different forms of the Born approximations for acoustic and elastic wavefields and discusses their application to the inversion of seismic data. The Born approximation is valid for small amplitude heterogeneities superimposed over a slowly varying background. The first method is related to frequency-wavenumber migration methods. It is shown to properly recover two independent acoustic parameters within the bandpass of the source time function of the experiment for contrasts of about 5 percent from data generated using an exact theory for flat interfaces. The independent determination of two parameters is shown to depend on the angle coverage of the medium. For surface data, the impedance profile is well recovered.

The second method explored is mathematically similar to iterative tomographic methods recently introduced in the geophysical literature. Its basis is an integral relation between the scattered wavefield and the medium parameters obtained after applying a far-field approximation to the first-order Born approximation. The Davidon-Fletcher-Powell algorithm is used since it converges faster than the steepest descent method. It consists essentially of successive backprojections of the recorded wavefield, with angular and propagation weighing coefficients for density and bulk modulus. After each backprojection, the forward problem is computed and the residual evaluated. Each backprojection is similar to a before-stack Kirchhoff migration and is therefore readily applicable to seismic data. Several examples of reconstruction for simple point scatterer models are performed. Recovery of the amplitudes of the anomalies are improved with successive iterations. Iterations also improve the sharpness of the images.

The elastic Born approximation, with the addition of a far-field approximation is shown to correspond physically to a sum of WKBJ-asymptotic scattered rays. Four types of scattered rays enter in the sum, corresponding to P-P, P-S, S-P and S-S pairs of incident-scattered rays. Incident rays propagate in the background medium, interacting only once with the scatterers. Scattered rays propagate as if in the background medium, with no interaction with the scatterers. An example of P-wave impedance inversion is performed on a VSP data set consisting of three offsets recorded in two wells.

Coherent linking of periodic nano-ripples on a ZnO crystal surface induced by femtosecond laser pulses

We demonstrate the coherent linking of periodic nano-ripples formed on the surface of ZnO crystals induced by femtosecond laser pulses. By adjusting the distance between two laser scanning zones, the periodic nano-ripples induced by two separated laser writing processes can be coherently linked and the ZnO nanograting with much longer grooves is therefore produced. The length limitation of this kind of nanograting previously set by the laser focus size is thus overcome. The micro-Raman mapping technique is used to evaluate the quality of coherent linking, and the underlying physics is discussed. The demonstrated scheme is promising for producing large-size self-organized nanogratings induced by femtosecond laser pulses.

Development of protein-catalyzed capture (PCC) agents with application to the specific targeting of the E17K Point mutation of Akt1

This thesis describes the expansion and improvement of the iterative in situ click chemistry OBOC peptide library screening technology. Previous work provided a proof-of-concept demonstration that this technique was advantageous for the production of protein-catalyzed capture (PCC) agents that could be used as drop-in replacements for antibodies in a variety of applications. Chapter 2 describes the technology development that was undertaken to optimize this screening process and make it readily available for a wide variety of targets. This optimization is what has allowed for the explosive growth of the PCC agent project over the past few years.

These technology improvements were applied to the discovery of PCC agents specific for single amino acid point mutations in proteins, which have many applications in cancer detection and treatment. Chapter 3 describes the use of a general all-chemical epitope-targeting strategy that can focus PCC agent development directly to a site of interest on a protein surface. This technique utilizes a chemically-synthesized chunk of the protein, called an epitope, substituted with a click handle in combination with the OBOC in situ click chemistry libraries in order to focus ligand development at a site of interest. Specifically, Chapter 3 discusses the use of this technique in developing a PCC agent specific for the E17K mutation of Akt1. Chapter 4 details the expansion of this ligand into a mutation-specific inhibitor, with applications in therapeutics.

Studies in nuclear reactor dynamics : I. The accuracy of point kinetics. II. The effect of delayed neutrons on the spectrum of the group-diffusion operator

This thesis is a theoretical work on the space-time dynamic behavior of a nuclear reactor without feedback. Diffusion theory with G-energy groups is used.

In the first part the accuracy of the point kinetics (lumped-parameter description) model is examined. The fundamental approximation of this model is the splitting of the neutron density into a product of a known function of space and an unknown function of time; then the properties of the system can be averaged in space through the use of appropriate weighting functions; as a result a set of ordinary differential equations is obtained for the description of time behavior. It is clear that changes of the shape of the neutron-density distribution due to space-dependent perturbations are neglected. This results to an error in the eigenvalues and it is to this error that bounds are derived. This is done by using the method of weighted residuals to reduce the original eigenvalue problem to that of a real asymmetric matrix. Then Gershgorin-type theorems .are used to find discs in the complex plane in which the eigenvalues are contained. The radii of the discs depend on the perturbation in a simple manner.

In the second part the effect of delayed neutrons on the eigenvalues of the group-diffusion operator is examined. The delayed neutrons cause a shifting of the prompt-neutron eigenvalue s and the appearance of the delayed eigenvalues. Using a simple perturbation method this shifting is calculated and the delayed eigenvalues are predicted with good accuracy.

Oyster spat set on natural clutch in the Maryland portion of the Chesapeake Bay (1939 - 1975)

Basically this report is an attempt to document trends in oyster recruitment since 1939 and to relate those trends to the actual oyster harvest throughout the Maryland portion of the Chesapeake Bay. It is also hoped that the data as well as the charts compiled in this report will serve as a reference to aid in future studies on Chesapeake Bay oysters. A few if the major biological factors that affect the natural reproduction of the oyster and environmental degradations that may possibly affect oyster reproduction or harvest in the Chesapeake Bay are also briefly discussed. (PDF contains 32 pages)