Computationally Efficient and Accurate Modeling of Li-ion Battery

A computationally efficient Li-ion battery model has been proposed in this paper. The battery model utilizes the features of both analytical and electrical circuit modeling techniques. The model is simple as it does not involve a look-up table technique and fast as it does not include a polynomial function during computation. The internal voltage of the battery is modeled as a linear function of the state-of-charge of the battery. The internal resistance is experimentally determined and the optimal value of resistance is considered for modeling. Experimental and simulated data are compared to validate the accuracy of the model.

Using long time series of agricultural-derived nitrates for estimating catchment transit times

The estimation of water and solute transit times in catchments is crucial for predicting the response of hydrosystems to external forcings (climatic or anthropogenic). The hydrogeochemical signatures of tracers (either natural or anthropogenic) in streams have been widely used to estimate transit times in catchments as they integrate the various processes at stake. However, most of these tracers are well suited for catchments with mean transit times lower than about 4-5 years. Since the second half of the 20th century, the intensification of agriculture led to a general increase of the nitrogen load in rivers. As nitrate is mainly transported by groundwater in agricultural catchments, this signal can be used to estimate transit times greater than several years, even if nitrate is not a conservative tracer. Conceptual hydrological models can be used to estimate catchment transit times provided their consistency is demonstrated, based on their ability to simulate the stream chemical signatures at various time scales and catchment internal processes such as N storage in groundwater. The objective of this study was to assess if a conceptual lumped model was able to simulate the observed patterns of nitrogen concentration, at various time scales, from seasonal to pluriannual and thus if it was relevant to estimate the nitrogen transit times in headwater catchments. A conceptual lumped model, representing shallow groundwater flow as two parallel linear stores with double porosity, and riparian processes by a constant nitrogen removal function, was applied on two paired agricultural catchments which belong to the Research Observatory ORE AgrHys. The Global Likelihood Uncertainty Estimation (GLUE) approach was used to estimate parameter values and uncertainties. The model performance was assessed on (i) its ability to simulate the contrasted patterns of stream flow and stream nitrate concentrations at seasonal and inter-annual time scales, (ii) its ability to simulate the patterns observed in groundwater at the same temporal scales, and (iii) the consistency of long-term simulations using the calibrated model and the general pattern of the nitrate concentration increase in the region since the beginning of the intensification of agriculture in the 1960s. The simulated nitrate transit times were found more sensitive to climate variability than to parameter uncertainty, and average values were found to be consistent with results from others studies in the same region involving modeling and groundwater dating. This study shows that a simple model can be used to simulate the main dynamics of nitrogen in an intensively polluted catchment and then be used to estimate the transit times of these pollutants in the system which is crucial to guide mitigation plans design and assessment. (C) 2015 Elsevier B.V. All rights reserved.

Isolating the impacts of land use and climate change on streamflow

Quantifying the isolated and integrated impacts of land use (LU) and climate change on streamflow is challenging as well as crucial to optimally manage water resources in river basins. This paper presents a simple hydrologic modeling-based approach to segregate the impacts of land use and climate change on the streamflow of a river basin. The upper Ganga basin (UGB) in India is selected as the case study to carry out the analysis. Streamflow in the river basin is modeled using a calibrated variable infiltration capacity (VIC) hydrologic model. The approach involves development of three scenarios to understand the influence of land use and climate on streamflow. The first scenario assesses the sensitivity of streamflow to land use changes under invariant climate. The second scenario determines the change in streamflow due to change in climate assuming constant land use. The third scenario estimates the combined effect of changing land use and climate over the streamflow of the basin. Based on the results obtained from the three scenarios, quantification of isolated impacts of land use and climate change on streamflow is addressed. Future projections of climate are obtained from dynamically downscaled simulations of six general circulation models (GCMs) available from the Coordinated Regional Downscaling Experiment (CORDEX) project. Uncertainties associated with the GCMs and emission scenarios are quantified in the analysis. Results for the case study indicate that streamflow is highly sensitive to change in urban areas and moderately sensitive to change in cropland areas. However, variations in streamflow generally reproduce the variations in precipitation. The combined effect of land use and climate on streamflow is observed to be more pronounced compared to their individual impacts in the basin. It is observed from the isolated effects of land use and climate change that climate has a more dominant impact on streamflow in the region. The approach proposed in this paper is applicable to any river basin to isolate the impacts of land use change and climate change on the streamflow.

Modelagem hidrológica da bacia hidrográfica do rio Bengalas, Nova Friburgo, RJ, utilizando o potencial de geotecnologias na definição de áreas de risco de inundação.

A presente pesquisa concentra-se no estudo hidrológico utilizando o potencial das geotecnologias na modelagem do escoamento na bacia do rio Bengalas, cujo rio principal de mesmo nome, corta o município de Nova Friburgo, RJ, no sentido Sul-Norte. Esse município, um dos mais importantes da região serrana, sofre frequentemente com inundações e deslizamentos, onde, dados históricos e acontecimentos recentes mostram que a ocupação inadequada de encostas e calhas dos rios são as áreas destacada e negativamente afetadas. A metodologia tem suporte no uso de um SIG, extraindo informações, que por sua vez, serão entrada de dados na fase de modelagem, e reforçando a apresentação dos resultados das simulações através de mapas. Ela está divida basicamente em três etapas: "SIG", "Modelagem" e "Suporte à Tomada de Decisão/Simulação". Esse primeiro estudo permitiu compor um banco de dados geográfico com as características fisiográficas da bacia; a seleção criteriosa de uma modelagem matemática e encadeamento de seus parâmetros com os componentes do ciclo hidrológico; realizar a calibração do modelo de transformação chuva-vazão, Soil Conservation Service (CN); e simular a passagem dos volumes gerados pela precipitação efetiva na calha do rio Bengalas, com o objetivo de identificar e analisar as áreas suscetíveis a inundações na porção central da cidade de Nova Friburgo. Modelagem dessa natureza vem sendo empregada, principalmente, no gerenciamento de recursos hídricos, onde a tomada de decisões embasada nos resultados de simulações computacionais, contribuem para evitar prejuízos materiais e financeiros, e ainda, perdas de vidas humanas em áreas de risco, neste caso, aquelas suscetíveis a inundações. Analisando os resultados encontrados temos que a área suscetível à inundação para uma chuva com tempo de recorrência de 50 anos, o mais crítico estudado, seja de aproximadamente 1,0 km, distribuídos nos seus 8,5km na região central de Nova Friburgo-RJ, sendo está, ora delimitada, prioritariamente edificada.

A study of salmonid egg and fry survival in the River Taff catchment

This report looks at previous findings that egg survival was related to the percentage of fine solids in the spawning gravels of the River Taff. Green salmonid eggs were planted out at 8 sites in the Taff catchment; and eyed salmonid eggs were planted out at 27 sites. Gravel cores were taken at 18 of these sites and an analysis of their composition was carried out, particular attention being given to the pecentage of particles less than 1mm. As well as its method, the report includes its own findings and recommendations, which includes other factors influencing egg survival such as the need for water quality improvements.

Structural and functional characterization of the human CCR5 receptor in complex with HIV gp120 envelope glycoprotein and CD4 receptor by molecular modeling studies

The entry of human immunodeficiency virus (HIV) into cells depends on a sequential interaction of the gp120 envelope glycoprotein with the cellular receptors CD4 and members of the chemokine receptor family. The CC chemokine receptor CCR5 is such a receptor for several chemokines and a major coreceptor for the entry of R5 HIV type-1 (HIV-1) into cells. Although many studies focus on the interaction of CCR5 with HIV-1, the corresponding interaction sites in CCR5 and gp120 have not been matched. Here we used an approach combining protein structure modeling, docking and molecular dynamics simulation to build a series of structural models of the CCR5 in complexes with gp120 and CD4. Interactions such as hydrogen bonds, salt bridges and van der Waals contacts between CCR5 and gp120 were investigated. Three snapshots of CCR5-gp120-CD4 models revealed that the initial interactions of CCR5 with gp120 are involved in the negatively charged N-terminus (Nt) region of CCR5 and positively charged bridging sheet region of gp120. Further interactions occurred between extracellular loop2 (ECL2) of CCR5 and the base of V3 loop regions of gp120. These interactions may induce the conformational changes in gp120 and lead to the final entry of HIV into the cell. These results not only strongly support the two-step gp120-CCR5 binding mechanism, but also rationalize extensive biological data about the role of CCR5 in HIV-1 gp120 binding and entry, and may guide efforts to design novel inhibitors.

Characterize dynamic conformational space of human CCR5 extracellular domain by molecular modeling and molecular dynamics simulation

The chemokine receptor CCR5 is the receptor for several chemokines and major coreceptor for R5 human immunodeficiency virus type-1 strains entry into cell. Three-dimensional models of CCR5 were built by using homology modeling approach and 1 ns molecular dynamics (MD) simulation, because studies of site-directed mutagenesis and chimeric receptors have indicated that the N-terminus (Nt) and extracellular loops (ECLs) of CCR5 are important for ligands binding and viral fusion and entry, special attention was focused on disulfide bond function, conformational flexibility, hydrogen bonding, electrostatic interactions, and solvent-accessible surface area of Nt and ECLs of this protein part. We found that the extracellular segments of CCR5 formed a well-packet globular domain with complex interactions occurred between them in a majority of time of MID simulation, but Nt region could protrude from this domain sometimes. The disulfide bond Cys20-Cys269 is essential in controlling specific orientation of Nt region and maintaining conformational integrity of extracellular domain. RMS comparison analysis between conformers revealed the ECL1 of CCR5 stays relative rigid, whereas the ECL2 and Nt are rather flexible. Solvent-accessible surface area calculations indicated that the charged residues within Nt and ECL2 are often exposed to solvent. Integrating these results with available experimental data, a two-step gp120-CCR5 binding mechanism was proposed. The dynamic interaction of CCR5 extracellular domain with gp120 was emphasized. (C) 2004 Elsevier B.V. All rights reserved.

A nitrogen budget of the Changjiang river catchment

Based on 1997-1998 field investigations in the Changjiang river mouth, rain sampling from the river's upper reaches to the mouth, historical data, and relevant literature, the various sources of Total Nitrogen (TN) and Dissolved Inorganic Nitrogen (DIN) in the Changjiang river catchment and N transport in the Changjiang river mouth were estimated. The export fluxes of various form of were mainly controlled by the river runoff, and the export fluxes of NO3-N, DIN and TN in 1998 (an especially heavy flood year) were 1438 103 tonnes (t) yr(-1) or 795.1 kg km(-2) yr(-1) 1746 10(3) t yr(-1) or 965.4 kg km(-2) yr(-1) and 2849 10(3) t yr(-1) or 1575.3 kg km(-2) yr(-1), respectively. The TN and DIN in the Changjiang river came mainly from precipitation, agricultural nonpoint sources, N lost from fertilizer and soil, and point sources of industrial waste and residential sewage discharge, which were about 56.2% and 62.3%, 15.4% and 18.5%, 17.1% and 14.4%, respectively, of the N outflow at the Changjiang river mouth; maximum transport being in the middle reaches.

Elastodynamic Modeling and Analysis for an Exechon Parallel Kinematic Machine

As a newly invented parallel kinematic machine (PKM), Exechon has attracted intensive attention from both academic and industrial fields due to its conceptual high performance. Nevertheless, the dynamic behaviors of Exechon PKM have not been thoroughly investigated because of its structural and kinematic complexities. To identify the dynamic characteristics of Exechon PKM, an elastodynamic model is proposed with the substructure synthesis technique in this paper. The Exechon PKM is divided into a moving platform subsystem, a fixed base subsystem and three limb subsystems according to its structural features. Differential equations of motion for the limb subsystem are derived through finite element (FE) formulations by modeling the complex limb structure as a spatial beam with corresponding geometric cross sections. Meanwhile, revolute, universal, and spherical joints are simplified into virtual lumped springs associated with equivalent stiffnesses and mass at their geometric centers. Differential equations of motion for the moving platform are derived with Newton's second law after treating the platform as a rigid body due to its comparatively high rigidity. After introducing the deformation compatibility conditions between the platform and the limbs, governing differential equations of motion for Exechon PKM are derived. The solution to characteristic equations leads to natural frequencies and corresponding modal shapes of the PKM at any typical configuration. In order to predict the dynamic behaviors in a quick manner, an algorithm is proposed to numerically compute the distributions of natural frequencies throughout the workspace. Simulation results reveal that the lower natural frequencies are strongly position-dependent and distributed axial-symmetrically due to the structure symmetry of the limbs. At the last stage, a parametric analysis is carried out to identify the effects of structural, dimensional, and stiffness parameters on the system's dynamic characteristics with the purpose of providing useful information for optimal design and performance improvement of the Exechon PKM. The elastodynamic modeling methodology and dynamic analysis procedure can be well extended to other overconstrained PKMs with minor modifications.

Applying the ecohydrology approach to the Guadiana estuary and coastal areas: lessons learned from dam impacted ecosystems

Ecohydrology is a scientific concept applied to problem- solving in environmental issues. It recognises that the present practice of relying nearly exclusively on engineering fixes to solve environmental problems is failing to restore the aquatic environment to a level that can sustain the quality of life that people are demanding. Ecohydrology is based on the ability of science to quantify and explain the relationships between hy- drological processes and biotic dynamics at a catchment scale and to manipulate these processes to increase the robustness of the aquatic system and thus its ability to cope with human- induced stresses. The concept was developed by the UNESCO International Hydrologic Programme (IHP) and the Man and Biosphere Programme (MAB).

Developing a desertification indicator system for a small Mediterranean catchment: a case study from the Serra de Rodes, Alt Empordà, Catalunya, NE Spain

La desertificació és un problema de degradació de sòls de gran importància en regions àrides, semi-àrides i sub-humides, amb serioses conseqüències ambientals, socials i econòmiques com a resultat de l'impacte d'activitats humanes en combinació amb condicions físiques i medi ambientals desfavorables (UNEP, 1994). L'objectiu principal d'aquesta tesi va ser el desenvolupament d'una metodologia simple per tal de poder avaluar de forma precisa l'estat i l'evolució de la desertificació a escala local, a través de la creació d'un model anomenat sistema d'indicators de desertificació (DIS). En aquest mateix context, un dels dos objectius específics d'aquesta recerca es va centrar en l'estudi dels factors més importants de degradació de sòls a escala de parcel.la, comportant un extens treball de camp, analisi de laboratori i la corresponent interpretació i discussió dels resultats obtinguts. El segon objectiu específic es va basar en el desenvolupament i aplicació del DIS. L'àrea d'estudi seleccionada va ser la conca de la Serra de Rodes, un ambient típic Mediterràni inclòs en el Parc Natural del Cap de Creus, NE Espanya, el qual ha estat progressivament abandonat pels agricultors durant el segle passat. Actualment, els incendis forestals així com el canvi d'ús del sòl i especialment l'abandonament de terres són considerats els problemes ambientals més importants a l'àrea d'estudi (Dunjó et al., 2003). En primer lloc, es va realitzar l'estudi dels processos i causes de la degradació dels sòls a l'àrea d'interés. En base a aquest coneixement, es va dur a terme la identificació i selecció dels indicadors de desertificació més rellevants. Finalment, els indicadors de desertificació seleccionats a escala de conca, incloent l'erosió del sòl i l'escolament superficial, es van integrar en un model espaial de procés. Ja que el sòl és considerat el principal indicador dels processos d'erosió, segons la FAO/UNEP/UNESCO (1979), tant el paisatge original així com els dos escenaris d'ús del sòl desenvolupats, un centrat en el cas hipotétic del pas d'un incendi forestal, i l'altre un paisatge completament cultivat, poden ser ambients classificats sota baixa o moderada degradació. En comparació amb l'escenari original, els dos escenaris creats van revelar uns valors més elevats d'erosió i escolament superficial, i en particular l'escenari cultivat. Per tant, aquests dos hipotètic escenaris no semblen ser una alternativa sostenible vàlida als processos de degradació que es donen a l'àrea d'estudi. No obstant, un ampli ventall d'escenaris alternatius poden ser desenvolupats amb el DIS, tinguent en compte les polítiques d'especial interés per la regió de manera que puguin contribuir a determinar les conseqüències potencials de desertificació derivades d'aquestes polítiques aplicades en aquest escenari tan complexe espaialment. En conclusió, el model desenvolupat sembla ser un sistema força acurat per la identificació de riscs presents i futurs, així com per programar efectivament mesures per combatre la desertificació a escala de conca. No obstant, aquesta primera versió del model presenta varies limitacions i la necessitat de realitzar més recerca en cas de voler desenvolupar una versió futura i millor del DIS.

Simulating metals and mine discharges in river basins using a new integrated catchment model for metals: pollution impacts and restoration strategies in the Aries-Mures river system in Transylvania, Romania

The INtegrated CAtchment (INCA) model has been developed to simulate the impact of mine discharges on river systems. The model accounts for the key kinetic chemical processes operating as well as the dilution, mixing and redistribution of pollutants in rivers downstream of mine discharges or acid rock drainage sites. The model is dynamic and simulates the day-to-day behaviour of hydrology and eight metals (cadmium, mercury, copper, zinc, lead, arsenic, manganese and chromium) as well as cyanide and ammonia. The model is semi-distributed and can simulate catchments, sub-catchment and in-stream river behaviour. The model has been applied to the Roia Montan Mine in Transylvania, Romania, and used to assess the impacts of old mine adits on the local catchments as well as on the downstream Aries and Mures river system. The question of mine restoration is investigated and a set of clean-up scenarios investigated. It is shown that the planned restoration will generate a much improved water quality from the mine and also alleviate the metal pollution of the river system.

The use of earth observation techniques to improve catchment-scale pollution predictions

Remote sensing can potentially provide information useful in improving pollution transport modelling in agricultural catchments. Realisation of this potential will depend on the availability of the raw data, development of information extraction techniques, and the impact of the assimilation of the derived information into models. High spatial resolution hyperspectral imagery of a farm near Hereford, UK is analysed. A technique is described to automatically identify the soil and vegetation endmembers within a field, enabling vegetation fractional cover estimation. The aerially-acquired laser altimetry is used to produce digital elevation models of the site. At the subfield scale the hypothesis that higher resolution topography will make a substantial difference to contaminant transport is tested using the AGricultural Non-Point Source (AGNPS) model. Slope aspect and direction information are extracted from the topography at different resolutions to study the effects on soil erosion, deposition, runoff and nutrient losses. Field-scale models are often used to model drainage water, nitrate and runoff/sediment loss, but the demanding input data requirements make scaling up to catchment level difficult. By determining the input range of spatial variables gathered from EO data, and comparing the response of models to the range of variation measured, the critical model inputs can be identified. Response surfaces to variation in these inputs constrain uncertainty in model predictions and are presented. Although optical earth observation analysis can provide fractional vegetation cover, cloud cover and semi-random weather patterns can hinder data acquisition in Northern Europe. A Spring and Autumn cloud cover analysis is carried out over seven UK sites close to agricultural districts, using historic satellite image metadata, climate modelling and historic ground weather observations. Results are assessed in terms of probability of acquisition probability and implications for future earth observation missions. (C) 2003 Elsevier Ltd. All rights reserved.

Evaluating the risk of non-point source pollution from biosolids: integrated modelling of nutrient losses at field and catchment scales

A semi-distributed model, INCA, has been developed to determine the fate and distribution of nutrients in terrestrial and aquatic systems. The model simulates nitrogen and phosphorus processes in soils, groundwaters and river systems and can be applied in a semi-distributed manner at a range of scales. In this study, the model has been applied at field to sub-catchment to whole catchment scale to evaluate the behaviour of biosolid-derived losses of P in agricultural systems. It is shown that process-based models such as INCA, applied at a wide range of scales, reproduce field and catchment behaviour satisfactorily. The INCA model can also be used to generate generic information for risk assessment. By adjusting three key variables: biosolid application rates, the hydrological connectivity of the catchment and the initial P-status of the soils within the model, a matrix of P loss rates can be generated to evaluate the behaviour of the model and, hence, of the catchment system. The results, which indicate the sensitivity of the catchment to flow paths, to application rates and to initial soil conditions, have been incorporated into a Nutrient Export Risk Matrix (NERM).

Modeling of carrier transport in nanowires

We consider a physical model of ultrafast evolution of an initial electron distribution in a quantum wire. The electron evolution is described by a quantum-kinetic equation accounting for the interaction with phonons. A Monte Carlo approach has been developed for solving the equation. The corresponding Monte Carlo algorithm is NP-hard problem concerning the evolution time. To obtain solutions for long evolution times with small stochastic error we combine both variance reduction techniques and distributed computations. Grid technologies are implemented due to the large computational efforts imposed by the quantum character of the model.