Molecular Dynamics Simulation of Barnacle Cement

Barnacle cement is an underwater adhesive that is used for permanent settlement. Its main components are insoluble protein complexes that have not been fully studied. In present article, we chose two proteins of barnacle cement for study, 36-KD protein and Mrcp-100K protein. In order to investigate the characteristic of above two proteins, we introduced the method of molecular modeling. And the simulation package GROMACS was used to simulate the behavior of these proteins. In this article, before the simulations, we introduce some theories to predict the time scale for polymer relaxation. During the simulation, we mainly focus on two properties of these two proteins: structural stability and adhesive force to substrate. First, we simulate the structural stability of two proteins in water, and then the stability of 36-KD protein in seawater environment is investigated. We find that the stability varies in the different environments. Next, to study adhesive ability of two proteins, we simulate the process of peeling the two proteins from the substrate (graphite). Then, we analyze the main reasons of these results. We find that hydrogen bonds in proteins play an important role in the protein stability. In the process of the peeling, we use Lennard-Jones 12-6 potential to calculate the van der Waals interactions between proteins and substrate.

Support for Integrated Ecosystem Assessments of NOAA’s National Estuarine Research Reserves System (NERRS), Volume I: The Impacts of Coastal Development on the Ecology and Human Well-being of Tidal Creek Ecosystems of the US Southeast

A study was conducted, in association with the Sapelo Island and North Carolina National Estuarine Research Reserves (NERRs), to evaluate the impacts of coastal development on sentinel habitats (e.g., tidal creek ecosystems), including potential impacts to human health and well-being. Uplands associated with southeastern tidal creeks and the salt marshes they drain are popular locations for building homes, resorts, and recreational facilities because of the high quality of life and mild climate associated with these environments. Tidal creeks form part of the estuarine ecosystem characterized by high biological productivity, great ecological value, complex environmental gradients, and numerous interconnected processes. This research combined a watershed-level study integrating ecological, public health and human dimension attributes with watershed-level land use data. The approach used for this research was based upon a comparative watershed and ecosystem approach that sampled tidal creek networks draining developed watersheds (e.g., suburban, urban, and industrial) as well as undeveloped sites. The primary objective of this work was to clearly define the relationships between coastal development with its concomitant land use changes and non-point source pollution loading and the ecological and human health and well-being status of tidal creek ecosystems. Nineteen tidal creek systems, located along the southeastern United States coast from southern North Carolina to southern Georgia, were sampled during summer (June-August), 2005 and 2006. Within each system, creeks were divided into two primary segments based upon tidal zoning: intertidal (i.e., shallow, narrow headwater sections) and subtidal (i.e., deeper and wider sections), and watersheds were delineated for each segment. In total, we report findings on 24 intertidal and 19 subtidal creeks. Indicators sampled throughout each creek included water quality (e.g., dissolved oxygen concentration, salinity, nutrients, chlorophyll-a levels), sediment quality (e.g., characteristics, contaminants levels including emerging contaminants), pathogen and viral indicators, and abundance and genetic responses of biological resources (e.g., macrobenthic and nektonic communities, shellfish tissue contaminants, oyster microarray responses). For many indicators, the intertidally-dominated or headwater portions of tidal creeks were found to respond differently than the subtidally-dominated or larger and deeper portions of tidal creeks. Study results indicate that the integrity and productivity of headwater tidal creeks were impaired by land use changes and associated non-point source pollution, suggesting these habitats are valuable early warning sentinels of ensuing ecological impacts and potential public health threats. For these headwater creeks, this research has assisted the validation of a previously developed conceptual model for the southeastern US region. This conceptual model identified adverse changes that generally occurred in the physical and chemical environment (e.g., water quality indicators such as indicator bacteria for sewage pollution or sediment chemical contamination) when impervious cover levels in the watershed reach 10-20%. Ecological characteristics responded and were generally impaired when impervious cover levels exceed 20-30%. Estimates of impervious cover levels defining where human uses are impaired are currently being determined, but it appears that shellfish bed closures and the flooding vulnerability of headwater regions become a concern when impervious cover values exceed 10-30%. This information can be used to forecast the impacts of changing land use patterns on tidal creek environmental quality as well as associated human health and well-being. In addition, this study applied tools and technologies that are adaptable, transferable, and repeatable among the high quality NERRS sites as comparable reference entities to other nearby developed coastal watersheds. The findings herein will be of value in addressing local, regional and national needs for understanding multiple stressor (anthropogenic and human impacts) effects upon estuarine ecosystems and response trends in ecosystem condition with changing coastal impacts (i.e., development, climate change). (PDF contaions 88 pages)

Using Google search Console to track impact and use of collections

Implementing resource discovery techniques at the National Fairground Archive and Special Collections, University of Sheffield Using Google search Console to track impact and use of collections

Paper unemployment: the irish experience

When asked to give a paper at this conference I choosee "Incentive to encourage youth employment" but very soon into my research I felt that the overall approach to unemployment by succesive Irish Governments offered more valuable insights into this serious problem and the lack of recognition of how serious this problem is. This is particulary so for small economies and regions on the periphery of the EU.

Traducciones al español de canciones de los Beatles (1963–1996)

460 pgs.

Migrations of yellowfin tuna tagged off the southern coast of Mexico in 1960 and 1969

ENGLISH: The map method, the Jones method, the variance-covariance method, and the Skellam method were used to study the migrations of tagged yellowfin tuna released off the southern coast of Mexico in 1960 and 1969. The first three methods are all useful, and each presents information which is complementary to that presented by the others. The Skellam method, as used in this report, is less useful. The movements of the tagged fish released in 1960 appeared to have been strongly directed, but this was probably caused principally by the distribution of the fishing effort. The effort was much more widely distributed in 1970, and the movements of the fish released in 1969 appeared to have been much less directed. The correlation coefficients derived from the variance-covariance method showed that it was not random, however. The small fish released in the Acapulco and 10°N-100°W areas in 1969 migrated to the Manzanillo area near the beginning of February 1970. The medium and large fish released in the same areas in the same year tended to migrate to the southeast throughout the first half of 1970, however. SPANISH: El método de mapas, el de Jones, el de la variancia-covariancia y el de Skellam fueron empleados para estudiar las migraciones del atún aleta amarilla marcado y liberado frente a la costa meridional de México en 1960 y 1969. Los tres primeros métodos son todos útiles, y cada uno presenta información que complementa la presentada por los otros. El método de Skellam, conforme se usa en este informe, es menos útil. Parece que los desplazamientos de los peces marcados y liberados en 1960 hubieran sido fuertemente orientados, pero ésto probablemente fue causado principalmente por la distribución del esfuerzo de pesca. El esfuerzo se distribuyó más extensamente en 1970, y parece que los desplazamientos de los peces liberados en 1969 fueran menos orientados. Los coeficientes de correlación derivados del método variancia-covariancia indicaron, sin embargo, que no eran aleatorios. Los peces pequeños liberados en las áreas de Acapulco y los 10°N-100°W en 1969 migraron al área de Manzanillo a principios de febrero 1970. Los peces medianos y grandes liberados en las mismas áreas en el mismo año tuvieron, sin embargo, la tendencia a desplazarse al sudeste durante el primer semestre de 1970. (PDF contains 64 pages.)

Association between CASP8-652 6N Del Polymorphism (rs3834129) and Colorectal Cancer Risk: Results from a Multi-Centric Study

The common 2652 6N del variant in the CASP8 promoter (rs3834129) has been described as a putative low-penetrance risk factor for different cancer types. In particular, some studies suggested that the deleted allele (del) was inversely associated with CRC risk while other analyses failed to confirm this. Hence, to better understand the role of this variant in the risk of developing CRC, we performed a multi-centric case-control study. In the study, the variant 2652 6N del was genotyped in a total of 6,733 CRC cases and 7,576 controls recruited by six different centers located in Spain, Italy, USA, England, Czech Republic and the Netherlands collaborating to the international consortium COGENT (COlorectal cancer GENeTics). Our analysis indicated that rs3834129 was not associated with CRC risk in the full data set. However, the del allele was under-represented in one set of cases with a family history of CRC (per allele model OR = 0.79, 95% CI = 0.69-0.90) suggesting this allele might be a protective factor versus familial CRC. Since this multi-centric case-control study was performed on a very large sample size, it provided robust clarification of the effect of rs3834129 on the risk of developing CRC in Caucasians.

Mechanisms underlying two kinds of surface effects on elastic constants

ABSTRACT Recently, people are confused with two opposite variations of elastic modulus with decreasing size of nano scale sample: elastic modulus either decreases or increases with decreas- ing sample size. In this paper, based on intermolecular potentials and a one dimensional model, we provide a unified understanding of the two opposite size effects. Firstly, we analyzed the mi- crostructural variation near the surface of an fcc nanofilm based on the Lennard-Jones potential. It is found that the atomic lattice near the surface becomes looser in comparison with the bulk, indicating that atoms in the bulk are located at the balance of repulsive forces, resulting in the decrease of the elastic moduli with the decreasing thickness of the film accordingly. In addition, the decrease in moduli should be attributed to both the looser surface layer and smaller coor- dination number of surface atoms. Furthermore, it is found that both looser and tighter lattice near the surface can appear for a general pair potential and the governing mechanism should be attributed to the surplus of the nearest force to all other long range interactions in the pair po- tential. Surprisingly, the surplus can be simply expressed by a sum of the long range interactions and the sum being positive or negative determines the looser or tighter lattice near surface re- spectively. To justify this concept, we examined ZnO in terms of Buckingham potential with long range Coulomb interactions. It is found that compared to its bulk lattice, the ZnO lattice near the surface becomes tighter, indicating the atoms in the bulk located at the balance of attractive forces, owing to the long range Coulomb interaction. Correspondingly, the elastic modulus of one- dimensional ZnO chain increases with decreasing size. Finally, a kind of many-body potential for Cu was examined. In this case, the surface layer becomes tighter than the bulk and the modulus increases with deceasing size, owing to the long range repulsive pair interaction, as well as the cohesive many-body interaction caused by the electron redistribution.

Migrations of yellowfin tuna in the Eastern Pacific Ocean as determined from tagging experiments initiated during 1968-1974

ENGLISH: Data from tagging experiments initiated during 1968-1974 in the eastern Pacific Ocean were used to study the migrations of yellowfin tuna in that area. The map method, the parallel-area method, and the Jones method were employed in the analyses. The map method gives a useful impression of the distances and directions traveled, but does not express these parameters in quantitative terms. The parallel-area method is particularly useful for determining whether or not there is net movement in particular directions, i.e. inshore-offshore, east-west, or north-south. The first of these is of particular interest, as the incidence of smaller fish is much higher in the catches made inshore than in those made offshore, and it is desirable to know whether this is due to relatively greater abundance or to relatively greater vulnerability of the smaller fish in the inshore areas. If the former were the case an offshore movement of the fish as they grew older would probably be detected. Such a movement was not detected, however, so it appears likely that the differences in the catches of smaller fish in the inshore and offshore areas are due mainly to differences in vulnerability. Few or no east-west or north-south tendencies in the movements of the fish were detected. The Jones method indicates that the movement is not random, but reveals no pronounced directional tendencies. SPANISH: Se emplearon los datos de los experimentos de marcado, iniciados en el Océano Pacífico oriental durante 1968-1974 para estudiar los desplazamientos del atún aleta amarilla en esa zona. En los análisis se emplearon los métodos cartográficos, de las zonas paralelas y de Jones. El método cartográfico ofrece una idea útil sobre la distancia y dirección de los desplazamientos, pero no expresa estos parámetros en términos cuantitativos. El método de las zonas paralelas es particularmente conveniente para determinar si existe o nó un desplazamiento neto en una dirección especial, es decir, hacia la costa-fuera de la costa, este-oeste o norte-sur. El primero de éstos tiene un interés especial, ya que la incidencia de peces más pequeños es muy superior en las capturas realizadas cerca de la costa que en las de mar afuera, y se desea conocer si ésto se debe a la abundancia relativamente superior o a las vulnerabilidad relativamente mayor de los pequeños peces en las zonas costeras. Si el caso fuera el primero, se podría descubrir probablemente un movimiento de los peces mar afuera a medida que crecen. Sin embargo, no se ha descubierto tal movimiento, así que es probable que las diferencias en las capturas de peces pequeños en las zonas costeras y mar afuera se deban principalmente a diferencias en la vulnerabilidad. Se descubrió poca o ninguna tendencia en los peces a desplazarse este-oeste o norte-sur. El método de Jones indica que el movimiento no es aleatorio, pero no revela una tendencia pronunciada a orientarse direccionalmente.

Subgrid scale fluid velocity timescales seen by inertial particles in large-eddy simulation of particle-laden turbulence

Large-eddy simulation (LES) has emerged as a promising tool for simulating turbulent flows in general and, in recent years,has also been applied to the particle-laden turbulence with some success (Kassinos et al., 2007). The motion of inertial particles is much more complicated than fluid elements, and therefore, LES of turbulent flow laden with inertial particles encounters new challenges. In the conventional LES, only large-scale eddies are explicitly resolved and the effects of unresolved, small or subgrid scale (SGS) eddies on the large-scale eddies are modeled. The SGS turbulent flow field is not available. The effects of SGS turbulent velocity field on particle motion have been studied by Wang and Squires (1996), Armenio et al. (1999), Yamamoto et al. (2001), Shotorban and Mashayek (2006a,b), Fede and Simonin (2006), Berrouk et al. (2007), Bini and Jones (2008), and Pozorski and Apte (2009), amongst others. One contemporary method to include the effects of SGS eddies on inertial particle motions is to introduce a stochastic differential equation (SDE), that is, a Langevin stochastic equation to model the SGS fluid velocity seen by inertial particles (Fede et al., 2006; Shotorban and Mashayek, 2006a; Shotorban and Mashayek, 2006b; Berrouk et al., 2007; Bini and Jones, 2008; Pozorski and Apte, 2009).However, the accuracy of such a Langevin equation model depends primarily on the prescription of the SGS fluid velocity autocorrelation time seen by an inertial particle or the inertial particle–SGS eddy interaction timescale (denoted by $\delt T_{Lp}$ and a second model constant in the diffusion term which controls the intensity of the random force received by an inertial particle (denoted by C_0, see Eq. (7)). From the theoretical point of view, dTLp differs significantly from the Lagrangian fluid velocity correlation time (Reeks, 1977; Wang and Stock, 1993), and this carries the essential nonlinearity in the statistical modeling of particle motion. dTLp and C0 may depend on the filter width and particle Stokes number even for a given turbulent flow. In previous studies, dTLp is modeled either by the fluid SGS Lagrangian timescale (Fede et al., 2006; Shotorban and Mashayek, 2006b; Pozorski and Apte, 2009; Bini and Jones, 2008) or by a simple extension of the timescale obtained from the full flow field (Berrouk et al., 2007). In this work, we shall study the subtle and on-monotonic dependence of $\delt T_{Lp}$ on the filter width and particle Stokes number using a flow field obtained from Direct Numerical Simulation (DNS). We then propose an empirical closure model for $\delta T_{Lp}$. Finally, the model is validated against LES of particle-laden turbulence in predicting single-particle statistics such as particle kinetic energy. As a first step, we consider the particle motion under the one-way coupling assumption in isotropic turbulent flow and neglect the gravitational settling effect. The one-way coupling assumption is only valid for low particle mass loading.