A hybrid molecular dynamics/fluctuating hydrodynamics method for modelling liquids at multiple scales in space and time

A new 3D implementation of a hybrid model based on the analogy with two-phase hydrodynamics has been developed for the simulation of liquids at microscale. The idea of the method is to smoothly combine the atomistic description in the molecular dynamics zone with the Landau-Lifshitz fluctuating hydrodynamics representation in the rest of the system in the framework of macroscopic conservation laws through the use of a single "zoom-in" user-defined function s that has the meaning of a partial concentration in the two-phase analogy model. In comparison with our previous works, the implementation has been extended to full 3D simulations for a range of atomistic models in GROMACS from argon to water in equilibrium conditions with a constant or a spatially variable function s. Preliminary results of simulating the diffusion of a small peptide in water are also reported.

Monte Carlo Method for Reconstruction of Densities

2000 Mathematics Subject Classification: 65C05

Successful development and testing of a Method for Aggregating The Reporting of Interventions in Complex Studies (MATRICS)

Objectives: To develop a tool for the accurate reporting and aggregation of findings from each of the multiple methods used in a complex evaluation in an unbiased way. Study Design and Setting: We developed a Method for Aggregating The Reporting of Interventions in Complex Studies (MATRICS) within a gastroenterology study [Evaluating New Innovations in (the delivery and organisation of) Gastrointestinal (GI) endoscopy services by the NHS Modernisation Agency (ENIGMA)]. We subsequently tested it on a different gastroenterology trial [Multi-Institutional Nurse Endoscopy Trial (MINuET)]. We created three layers to define the effects, methods, and findings from ENIGMA. We assigned numbers to each effect in layer 1 and letters to each method in layer 2. We used an alphanumeric code based on layers 1 and 2 to every finding in layer 3 to link the aims, methods, and findings. We illustrated analogous findings by assigning more than one alphanumeric code to a finding. We also showed that more than one effect or method could report the same finding. We presented contradictory findings by listing them in adjacent rows of the MATRICS. Results: MATRICS was useful for the effective synthesis and presentation of findings of the multiple methods from ENIGMA. We subsequently successfully tested it by applying it to the MINuET trial. Conclusion: MATRICS is effective for synthesizing the findings of complex, multiple-method studies.

Wireless power and data transfer via a common inductive link using frequency division multiplexing

For wireless power transfer (WPT) systems, communication between the primary side and the pickup side is a challenge because of the large air gap and magnetic interferences. A novel method, which integrates bidirectional data communication into a high-power WPT system, is proposed in this paper. The power and data transfer share the same inductive link between coreless coils. Power/data frequency division multiplexing technique is applied, and the power and data are transmitted by employing different frequency carriers and controlled independently. The circuit model of the multiband system is provided to analyze the transmission gain of the communication channel, as well as the power delivery performance. The crosstalk interference between two carriers is discussed. In addition, the signal-to-noise ratios of the channels are also estimated, which gives a guideline for the design of mod/demod circuits. Finally, a 500-W WPT prototype has been built to demonstrate the effectiveness of the proposed WPT system.

Self-adapting parallel metric-space search engine for variable query loads

This research focuses on automatically adapting a search engine size in response to fluctuations in query workload. Deploying a search engine in an Infrastructure as a Service (IaaS) cloud facilitates allocating or deallocating computer resources to or from the engine. Our solution is to contribute an adaptive search engine that will repeatedly re-evaluate its load and, when appropriate, switch over to a dierent number of active processors. We focus on three aspects and break them out into three sub-problems as follows: Continually determining the Number of Processors (CNP), New Grouping Problem (NGP) and Regrouping Order Problem (ROP). CNP means that (in the light of the changes in the query workload in the search engine) there is a problem of determining the ideal number of processors p active at any given time to use in the search engine and we call this problem CNP. NGP happens when changes in the number of processors are determined and it must also be determined which groups of search data will be distributed across the processors. ROP is how to redistribute this data onto processors while keeping the engine responsive and while also minimising the switchover time and the incurred network load. We propose solutions for these sub-problems. For NGP we propose an algorithm for incrementally adjusting the index to t the varying number of virtual machines. For ROP we present an ecient method for redistributing data among processors while keeping the search engine responsive. Regarding the solution for CNP, we propose an algorithm determining the new size of the search engine by re-evaluating its load. We tested the solution performance using a custom-build prototype search engine deployed in the Amazon EC2 cloud. Our experiments show that when we compare our NGP solution with computing the index from scratch, the incremental algorithm speeds up the index computation 2{10 times while maintaining a similar search performance. The chosen redistribution method is 25% to 50% faster than other methods and reduces the network load around by 30%. For CNP we present a deterministic algorithm that shows a good ability to determine a new size of search engine. When combined, these algorithms give an adapting algorithm that is able to adjust the search engine size with a variable workload.

Stability of Ampelometric Characteristics of Vitis vinifera L. cv. 'Syrah' and 'Sauvignon blanc' Leaves: Impact of Within-vineyard Variability and Pruning Method/Bud Load

Historically, grapevine (Vitis vinifera L.) leaf characterisation has been a driving force in the identification of cultivars. In this study, ampelometric (foliometric) analysis was done on leaf samples collected from hand-pruned, mechanically pruned and minimally pruned ‘Sauvignon blanc’ and ‘Syrah’ vines to estimate the impact of within-vineyard variability and a change in bud load on the stability of leaf properties. The results showed that within-vineyard variability of ampelometric characteristics was high within a cultivar, irrespective of bud load. In terms of the O.I.V. coding system, zero to four class differences were observed between minimum and maximum values of each characteristic. The value of variability of each characteristic was different between the three levels of bud load and the two cultivars. With respect to bud load, the number of shoots per vine had a significant effect on the characteristics of the leaf laminae. Single leaf area and lengths of veins changed significantly for both cultivars, irrespective of treatment, while angle between veins proved to be a stable characteristic. A large number of biometric data can be recorded on a single leaf; the data measured on several leaves, however, are not necessarily unique for a specific cultivar. The leaf characteristics analysed in this study can be divided into two groups according to the response to a change in bud load, i.e. stable (angles between the veins, depths of sinuses) and variable (length of the veins, length of the petiole, single leaf area). The variable characteristics are not recommended to be used in cultivar identification, unless the pruning method/bud load is known.

Estimation of average annual daily traffic (AADT) using geographically weighted regression (GWR) method and geographic information system (GIS)

Annual average daily traffic (AADT) is important information for many transportation planning, design, operation, and maintenance activities, as well as for the allocation of highway funds. Many studies have attempted AADT estimation using factor approach, regression analysis, time series, and artificial neural networks. However, these methods are unable to account for spatially variable influence of independent variables on the dependent variable even though it is well known that to many transportation problems, including AADT estimation, spatial context is important. ^ In this study, applications of geographically weighted regression (GWR) methods to estimating AADT were investigated. The GWR based methods considered the influence of correlations among the variables over space and the spatially non-stationarity of the variables. A GWR model allows different relationships between the dependent and independent variables to exist at different points in space. In other words, model parameters vary from location to location and the locally linear regression parameters at a point are affected more by observations near that point than observations further away. ^ The study area was Broward County, Florida. Broward County lies on the Atlantic coast between Palm Beach and Miami-Dade counties. In this study, a total of 67 variables were considered as potential AADT predictors, and six variables (lanes, speed, regional accessibility, direct access, density of roadway length, and density of seasonal household) were selected to develop the models. ^ To investigate the predictive powers of various AADT predictors over the space, the statistics including local r-square, local parameter estimates, and local errors were examined and mapped. The local variations in relationships among parameters were investigated, measured, and mapped to assess the usefulness of GWR methods. ^ The results indicated that the GWR models were able to better explain the variation in the data and to predict AADT with smaller errors than the ordinary linear regression models for the same dataset. Additionally, GWR was able to model the spatial non-stationarity in the data, i.e., the spatially varying relationship between AADT and predictors, which cannot be modeled in ordinary linear regression. ^

Quantifying the effects of temperature and concentration on variable-density flow in numerical modeling of groundwater systems: Implications for predictive uncertainty and data collection

Groundwater systems of different densities are often mathematically modeled to understand and predict environmental behavior such as seawater intrusion or submarine groundwater discharge. Additional data collection may be justified if it will cost-effectively aid in reducing the uncertainty of a model's prediction. The collection of salinity, as well as, temperature data could aid in reducing predictive uncertainty in a variable-density model. However, before numerical models can be created, rigorous testing of the modeling code needs to be completed. This research documents the benchmark testing of a new modeling code, SEAWAT Version 4. The benchmark problems include various combinations of density-dependent flow resulting from variations in concentration and temperature. The verified code, SEAWAT, was then applied to two different hydrological analyses to explore the capacity of a variable-density model to guide data collection. ^ The first analysis tested a linear method to guide data collection by quantifying the contribution of different data types and locations toward reducing predictive uncertainty in a nonlinear variable-density flow and transport model. The relative contributions of temperature and concentration measurements, at different locations within a simulated carbonate platform, for predicting movement of the saltwater interface were assessed. Results from the method showed that concentration data had greater worth than temperature data in reducing predictive uncertainty in this case. Results also indicated that a linear method could be used to quantify data worth in a nonlinear model. ^ The second hydrological analysis utilized a model to identify the transient response of the salinity, temperature, age, and amount of submarine groundwater discharge to changes in tidal ocean stage, seasonal temperature variations, and different types of geology. The model was compared to multiple kinds of data to (1) calibrate and verify the model, and (2) explore the potential for the model to be used to guide the collection of data using techniques such as electromagnetic resistivity, thermal imagery, and seepage meters. Results indicated that the model can be used to give insight to submarine groundwater discharge and be used to guide data collection. ^

Modeled monthly local topographic lapse rates, Pacific Northwest, USA

An emerging approach to downscaling the projections from General Circulation Models (GCMs) to scales relevant for basin hydrology is to use output of GCMs to force higher-resolution Regional Climate Models (RCMs). With spatial resolution often in the tens of kilometers, however, even RCM output will likely fail to resolve local topography that may be climatically significant in high-relief basins. Here we develop and apply an approach for downscaling RCM output using local topographic lapse rates (empirically-estimated spatially and seasonally variable changes in climate variables with elevation). We calculate monthly local topographic lapse rates from the 800-m Parameter-elevation Regressions on Independent Slopes Model (PRISM) dataset, which is based on regressions of observed climate against topographic variables. We then use these lapse rates to elevationally correct two sources of regional climate-model output: (1) the North American Regional Reanalysis (NARR), a retrospective dataset produced from a regional forecasting model constrained by observations, and (2) a range of baseline climate scenarios from the North American Regional Climate Change Assessment Program (NARCCAP), which is produced by a series of RCMs driven by GCMs. By running a calibrated and validated hydrologic model, the Soil and Water Assessment Tool (SWAT), using observed station data and elevationally-adjusted NARR and NARCCAP output, we are able to estimate the sensitivity of hydrologic modeling to the source of the input climate data. Topographic correction of regional climate-model data is a promising method for modeling the hydrology of mountainous basins for which no weather station datasets are available or for simulating hydrology under past or future climates.

Data compilation on the biological response to ocean acidification: environmental and experimental context of data sets and related literature

The exponential growth of studies on the biological response to ocean acidification over the last few decades has generated a large amount of data. To facilitate data comparison, a data compilation hosted at the data publisher PANGAEA was initiated in 2008 and is updated on a regular basis (doi:10.1594/PANGAEA.149999). By January 2015, a total of 581 data sets (over 4 000 000 data points) from 539 papers had been archived. Here we present the developments of this data compilation five years since its first description by Nisumaa et al. (2010). Most of study sites from which data archived are still in the Northern Hemisphere and the number of archived data from studies from the Southern Hemisphere and polar oceans are still relatively low. Data from 60 studies that investigated the response of a mix of organisms or natural communities were all added after 2010, indicating a welcomed shift from the study of individual organisms to communities and ecosystems. The initial imbalance of considerably more data archived on calcification and primary production than on other processes has improved. There is also a clear tendency towards more data archived from multifactorial studies after 2010. For easier and more effective access to ocean acidification data, the ocean acidification community is strongly encouraged to contribute to the data archiving effort, and help develop standard vocabularies describing the variables and define best practices for archiving ocean acidification data.

Regional flood frequency analysis for Newfoundland and Labrador using the L-Moments index-flood method

The L-moments based index-flood procedure had been successfully applied for Regional Flood Frequency Analysis (RFFA) for the Island of Newfoundland in 2002 using data up to 1998. This thesis, however, considered both Labrador and the Island of Newfoundland using the L-Moments index-flood method with flood data up to 2013. For Labrador, the homogeneity test showed that Labrador can be treated as a single homogeneous region and the generalized extreme value (GEV) was found to be more robust than any other frequency distributions. The drainage area (DA) is the only significant variable for estimating the index-flood at ungauged sites in Labrador. In previous studies, the Island of Newfoundland has been considered as four homogeneous regions (A,B,C and D) as well as two Water Survey of Canada's Y and Z sub-regions. Homogeneous regions based on Y and Z was found to provide more accurate quantile estimates than those based on four homogeneous regions. Goodness-of-fit test results showed that the generalized extreme value (GEV) distribution is most suitable for the sub-regions; however, the three-parameter lognormal (LN3) gave a better performance in terms of robustness. The best fitting regional frequency distribution from 2002 has now been updated with the latest flood data, but quantile estimates with the new data were not very different from the previous study. Overall, in terms of quantile estimation, in both Labrador and the Island of Newfoundland, the index-flood procedure based on L-moments is highly recommended as it provided consistent and more accurate result than other techniques such as the regression on quantile technique that is currently used by the government.

Historical global map of NH4+ and NO3- application in synthetic nitrogen fertilizer, link to NetCDF files

This paper provides a method for constructing a new historical global nitrogen fertilizer application map (0.5° × 0.5° resolution) for the period 1961-2010 based on country-specific information from Food and Agriculture Organization statistics (FAOSTAT) and various global datasets. This new map incorporates the fraction of NH+4 (and NONO-3) in N fertilizer inputs by utilizing fertilizer species information in FAOSTAT, in which species can be categorized as NH+4 and/or NO-3-forming N fertilizers. During data processing, we applied a statistical data imputation method for the missing data (19 % of national N fertilizer consumption) in FAOSTAT. The multiple imputation method enabled us to fill gaps in the time-series data using plausible values using covariates information (year, population, GDP, and crop area). After the imputation, we downscaled the national consumption data to a gridded cropland map. Also, we applied the multiple imputation method to the available chemical fertilizer species consumption, allowing for the estimation of the NH+4/NO-3 ratio in national fertilizer consumption. In this study, the synthetic N fertilizer inputs in 2000 showed a general consistency with the existing N fertilizer map (Potter et al., 2010, doi:10.1175/2009EI288.1) in relation to the ranges of N fertilizer inputs. Globally, the estimated N fertilizer inputs based on the sum of filled data increased from 15 Tg-N to 110 Tg-N during 1961-2010. On the other hand, the global NO-3 input started to decline after the late 1980s and the fraction of NO-3 in global N fertilizer decreased consistently from 35 % to 13 % over a 50-year period. NH+4 based fertilizers are dominant in most countries; however, the NH+4/NO-3 ratio in N fertilizer inputs shows clear differences temporally and geographically. This new map can be utilized as an input data to global model studies and bring new insights for the assessment of historical terrestrial N cycling changes.

Permanent open water surfaces in central Siberia from ENVISAT ASAR wide swath data 2003/2004, link to shapefile

Permanent water bodies not only store dissolved CO2 but are essential for the maintenance of wetlands in their proximity. From the viewpoint of greenhouse gas (GHG) accounting wetland functions comprise sequestration of carbon under anaerobic conditions and methane release. The investigated area in central Siberia covers boreal and sub-arctic environments. Small inundated basins are abundant on the sub-arctic Taymir lowlands but also in parts of severe boreal climate where permafrost ice content is high and feature important freshwater ecosystems. Satellite radar imagery (ENVISAT ScanSAR), acquired in summer 2003 and 2004, has been used to derive open water surfaces with 150 m resolution, covering an area of approximately 3 Mkm**2. The open water surface maps were derived using a simple threshold-based classification method. The results were assessed with Russian forest inventory data, which includes detailed information about water bodies. The resulting classification has been further used to estimate the extent of tundra wetlands and to determine their importance for methane emissions. Tundra wetlands cover 7% (400,000 km**2) of the study region and methane emissions from hydromorphic soils are estimated to be 45,000 t/d for the Taymir peninsula.

Dissolution of a spatially variable DNAPL (dense non aqueous phase liquid) source

Dissolution of non-aqueous phase liquids (NAPLs) or gases into groundwater is a key process, both for contamination problems originating from organic liquid sources, and for dissolution trapping in geological storage of CO2. Dissolution in natural systems typically will involve both high and low NAPL saturations and a wide range of pore water flow velocities within the same source zone for dissolution to groundwater. To correctly predict dissolution in such complex systems and as the NAPL saturations change over time, models must be capable of predicting dissolution under a range of saturations and flow conditions. To provide data to test and validate such models, an experiment was conducted in a two-dimensional sand tank, where the dissolution of a spatially variable, 5x5 cm**2 DNAPL tetrachloroethene source was carefully measured using x-ray attenuation techniques at a resolution of 0.2x0.2 cm**2. By continuously measuring the NAPL saturations, the temporal evolution of DNAPL mass loss by dissolution to groundwater could be measured at each pixel. Next, a general dissolution and solute transport code was written and several published rate-limited (RL) dissolution models and a local equilibrium (LE) approach were tested against the experimental data. It was found that none of the models could adequately predict the observed dissolution pattern, particularly in the zones of higher NAPL saturation. Combining these models with a model for NAPL pool dissolution produced qualitatively better agreement with experimental data, but the total matching error was not significantly improved. A sensitivity study of commonly used fitting parameters further showed that several combinations of these parameters could produce equally good fits to the experimental observations. The results indicate that common empirical model formulations for RL dissolution may be inadequate in complex, variable saturation NAPL source zones, and that further model developments and testing is desirable.

E-RUN version 1.1: Observational gridded runoff estimates for Europe, link to data in NetCDF format (69 MB)

River runoff is an essential climate variable as it is directly linked to the terrestrial water balance and controls a wide range of climatological and ecological processes. Despite its scientific and societal importance, there are to date no pan-European observation-based runoff estimates available. Here we employ a recently developed methodology to estimate monthly runoff rates on regular spatial grid in Europe. For this we first assemble an unprecedented collection of river flow observations, combining information from three distinct data bases. Observed monthly runoff rates are first tested for homogeneity and then related to gridded atmospheric variables (E-OBS version 12) using machine learning. The resulting statistical model is then used to estimate monthly runoff rates (December 1950 - December 2015) on a 0.5° x 0.5° grid. The performance of the newly derived runoff estimates is assessed in terms of cross validation. The paper closes with example applications, illustrating the potential of the new runoff estimates for climatological assessments and drought monitoring.