Modeling the co-transport of viruses and colloids in unsaturated porous media

A mathematical model is developed to simulate the co-transport of viruses and colloids in unsaturated porous media under steady-state flow conditions. The virus attachment to the mobile and immobile colloids is described using a linear reversible kinetic model. Colloid transport is assumed to be decoupled from virus transport; that is, we assume that colloids are not affected by the presence of attached viruses on their surface. The governing equations,are solved numerically using an alternating three-step operator splitting approach. The model is verified by fitting three sets of experimental data published in the literature: (1) Syngouna and Chrysikopoulos (2013) and (2) Walshe et al. (2010), both on the co-transport of viruses and clay colloids under saturated conditions, and (3) Syngouna and Cluysikopoulos (2015) for the co-transport of viruses and clay colloids under unsaturated conditions. We found a good agreement between observed and fitted breakthrough curves (BTCs) under both saturated and unsaturated conditions. Then, the developed model was used to simulate the co-transport of viruses and colloids in porous media under unsaturated conditions, with the aim of understanding the relative importance of various processes on the co-transport of viruses and colloids in unsaturated porous media. The virus retention in porous media in the presence of colloids is greater during unsaturated conditions as compared to the saturated conditions due to: (1) virus attachment to the air-water interface (AWI), and (2) co-deposition of colloids with attached viruses on its surface to the AWL A sensitivity analysis of the model to various parameters showed that the virus attachment to AWI is the most sensitive parameter affecting the BTCs of both free viruses and total mobile viruses and has a significant effect on all parts of the BTC. The free and the total mobile viruses BTCs are mainly influenced by parameters describing virus attachment to the AIM, virus interaction with mobile and immobile colloids, virus attachment to solid-water interface (SWI), and colloid interaction with SWI and AWL The virus BTC is relatively insensitive to parameters describing the maximum adsorption capacity of the AWI for colloids, inlet colloid concentration, virus detachment rate coefficient from the SW!, maximum adsorption capacity of the AWI for viruses and inlet virus concentration. (C) 2015 Elsevier B.V. All rights reserved.

Cybernetic Modeling Revisited: A Method for Inferring the Cybernetic Variables u(i) from Experimental Data

The cybernetic modeling framework for the growth of microorganisms provides for an elegant methodology to account for the unknown regulatory phenomena through the use of cybernetic variables for enzyme induction and activity. In this paper, we revisit the assumption of limited resources for enzyme induction (Sigma u(i) = 1) used in the cybernetic modeling framework by presenting a methodology for inferring the individual cybernetic variables u(i) from experimental data. We use this methodology to infer u(i) during the simultaneous consumption of glycerol and lactose by Escherichia coli and then model the fitness trade-offs involved in the recently discovered predictive regulation strategy of microorganisms.

Thermal Modeling of Organic Light-Emitting Diode Display Panels

Power densities required to operate active-matrix organic-light-emitting diode (AMOLED) based displays for high luminance applications, lead to temperature rise due to self heating. Temperature rise leads to significant degradation and consequent reduction in life time. In this work numerical techniques based computational fluid dynamics (CFD) is used to determine the temperature rise and its distribution for an AMOLED based display for a given power density and size. Passive cooling option in form of protruded rectangular fins is implemented to reduce the display temperature.

Multivariate PLS Modeling of Apicomplexan FabD-Ligand Interaction Space for Mapping Target-Specific Chemical Space and Pharmacophore Fingerprints

Biomolecular recognition underlying drug-target interactions is determined by both binding affinity and specificity. Whilst, quantification of binding efficacy is possible, determining specificity remains a challenge, as it requires affinity data for multiple targets with the same ligand dataset. Thus, understanding the interaction space by mapping the target space to model its complementary chemical space through computational techniques are desirable. In this study, active site architecture of FabD drug target in two apicomplexan parasites viz. Plasmodium falciparum (PfFabD) and Toxoplasma gondii (TgFabD) is explored, followed by consensus docking calculations and identification of fifteen best hit compounds, most of which are found to be derivatives of natural products. Subsequently, machine learning techniques were applied on molecular descriptors of six FabD homologs and sixty ligands to induce distinct multivariate partial-least square models. The biological space of FabD mapped by the various chemical entities explain their interaction space in general. It also highlights the selective variations in FabD of apicomplexan parasites with that of the host. Furthermore, chemometric models revealed the principal chemical scaffolds in PfFabD and TgFabD as pyrrolidines and imidazoles, respectively, which render target specificity and improve binding affinity in combination with other functional descriptors conducive for the design and optimization of the leads.

Modeling of the non-isothermal liquid droplet impact on a heated solid substrate with heterogeneous wettability

A comprehensive numerical investigation on the impingement and spreading of a non-isothermal liquid droplet on a solid substrate with heterogeneous wettability is presented in this work. The time-dependent incompressible Navier-Stokes equations are used to describe the fluid flow in the liquid droplet, whereas the heat transfer in the moving droplet and in the solid substrate is described by the energy equation. The arbitrary Lagrangian-Eulerian (ALE) formulation with finite elements is used to solve the time-dependent incompressible Navier-Stokes equation and the energy equation in the time-dependent moving domain. Moreover, the Marangoni convection is included in the variational form of the Navier-Stokes equations without calculating the partial derivatives of the temperature on the free surface. The heterogeneous wettability is incorporated into the numerical model by defining a space-dependent contact angle. An array of simulations for droplet impingement on a heated solid substrate with circular patterned heterogeneous wettability are presented. The numerical study includes the influence of wettability contrast, pattern diameter, Reynolds number and Weber number on the confinement of the spreading droplet within the inner region, which is more wettable than the outer region. Also, the influence of these parameters on the total heat transfer from the solid substrate to the liquid droplet is examined. We observe that the equilibrium position depends on the wettability contrast and the diameter of the inner surface. Consequently. the heat transfer is more when the wettability contrast is small and/or the diameter of inner region is large. The influence of the Weber number on the total heat transfer is more compared to the Reynolds number, and the total heat transfer increases when the Weber number increases. (C) 2015 Elsevier Ltd. All rights reserved.

Prediction of Indian rainfall during the summer monsoon season on the basis of links with equatorial Pacific and Indian Ocean climate indices

Interannual variation of Indian summer monsoon rainfall (ISMR) is linked to El Nino-Southern oscillation (ENSO) as well as the Equatorial Indian Ocean oscillation (EQUINOO) with the link with the seasonal value of the ENSO index being stronger than that with the EQUINOO index. We show that the variation of a composite index determined through bivariate analysis, explains 54% of ISMR variance, suggesting a strong dependence of the skill of monsoon prediction on the skill of prediction of ENSO and EQUINOO. We explored the possibility of prediction of the Indian rainfall during the summer monsoon season on the basis of prior values of the indices. We find that such predictions are possible for July-September rainfall on the basis of June indices and for August-September rainfall based on the July indices. This will be a useful input for second and later stage forecasts made after the commencement of the monsoon season.

PLUTO plus : Near-Complete Modeling of Affine Transformations for Parallelism and Locality

Affine transformations have proven to be very powerful for loop restructuring due to their ability to model a very wide range of transformations. A single multi-dimensional affine function can represent a long and complex sequence of simpler transformations. Existing affine transformation frameworks like the Pluto algorithm, that include a cost function for modern multicore architectures where coarse-grained parallelism and locality are crucial, consider only a sub-space of transformations to avoid a combinatorial explosion in finding the transformations. The ensuing practical tradeoffs lead to the exclusion of certain useful transformations, in particular, transformation compositions involving loop reversals and loop skewing by negative factors. In this paper, we propose an approach to address this limitation by modeling a much larger space of affine transformations in conjunction with the Pluto algorithm's cost function. We perform an experimental evaluation of both, the effect on compilation time, and performance of generated codes. The evaluation shows that our new framework, Pluto+, provides no degradation in performance in any of the Polybench benchmarks. For Lattice Boltzmann Method (LBM) codes with periodic boundary conditions, it provides a mean speedup of 1.33x over Pluto. We also show that Pluto+ does not increase compile times significantly. Experimental results on Polybench show that Pluto+ increases overall polyhedral source-to-source optimization time only by 15%. In cases where it improves execution time significantly, it increased polyhedral optimization time only by 2.04x.

Pyrolysis of 3-carene: Experiment, Theory and Modeling

Thermal decomposition studies of 3-carene, a bio-fuel, have been carried out behind the reflected shock wave in a single pulse shock tube for temperature ranging from 920 K to 1220 K. The observed products in thermal decomposition of 3-carene are acetylene, allene, butadiene, isoprene, cyclopentadiene, hexatriene, benzene, toluene and p-xylene. The overall rate constant for 3-carene decomposition was found to be k/s(-1) = 10((9.95 +/- 0.54)) exp(-40.88 +/- 2.71 kcal mol(-1) /RT). Ab-initio theoretical calculations were carried out to find the minimum energy pathway that could explain the formation of the observed products in the thermal decomposition experiments. These calculations were carried out at B3LYP/6-311 + G(d,p) and G3 level of theories. A kinetic mechanism explaining the observed products in the thermal decomposition experiments has been derived. It is concluded that the linear hydrocarbons are the primary products in the pyrolysis of 3-carene.

Isotopic disequilibrium in Globigerina bulloides and carbon isotope response to productivity increase in Southern Ocean

Oxygen and carbon isotope ratios in planktonic foraminifera Globigerina bulloides collected from tow samples along a transect from the equatorial Indian ocean to the Southern Ocean (45 degrees E and 80 degrees E and 10 degrees N to 53 degrees S) were analysed and compared with the equilibrium delta O-18 and delta C-13 values of calcite calculated using the temperature and isotopic composition of the water column. The results agree within similar to 0.25% for the region between 10 degrees N and 40 degrees S and 75-200 m water depth which is considered to be the habitat of Globigerina bulloides. Further south (from 40 degrees S to 55 degrees S), however, the measured delta O-18 and delta C-13 values are higher than the expected values by similar to 2% and similar to 1% respectively. These enrichments can be attributed to either a `vital effect' or a higher calcification rate. An interesting pattern of increase in the delta C-13(DIC) value of the surface water with latitude is observed between 35 degrees S and similar to 60 degrees S, with a peak at similar to 42 degrees S. This can be caused by increased organic matter production and associated removal. A simple model accounting for the increase in the delta C-13(DIC) values is proposed which fits well with the observed chlorophyll abundance as a function of latitude.

Archean tectonics and crustal evolution of the Biligiri Rangan Block, southern India

The Southern Granulite Terrain in India is a collage of crustal blocks ranging in age from Archean to Neoproterozoic. This study investigate the tectonic evolution of one of the northernmost block- the Biligiri Block (BRB) through a multidisciplinary approach involving field investigation, petrographic studies, LA-ICPMS zircon U-Pb geochronology, Hf isotopic analyses, metamorphic P-T phase diagram computations, and crustal thickness modeling. The garnet bearing quartzofeldspathic gneiss from the central BRB preserve Mesoarchean magmatic zircons with ages between 3207 and 2806 Ma and positive epsilon Hf value (+2.7) which possibly indicates vestiges of a Mesoarchean primitive continental crust. The occurrence of quartzite-iron formation intercalation as well as ultramafic lenses along the western boundary of the BRB is interpreted to indicate that the Kollegal structural lineament is a possible paleo-suture. Phase diagram computation of a metagabbro from the southwestern periphery of the Kollegal suture zone reveals high-pressure (similar to 18.5 kbar) and medium-temperature (similar to 840 degrees C) metamorphism, likely during eastward subduction of the Western Dharwar oceanic crust beneath the Mesoarchean BRB. In the model presented here, slab subduction, melting and underplating processes generated arc magmatism and subsequent charnockitization within the BRB between ca. 2650 Ma and ca. 2498 Ma. These results thus reveal Meso- to Neoarchean tectonic evolution of the BRB. The spatial variation of crustal thickness, derived from flexure inversion technique, provides additional constraints on the tectonic linkage of the BRB with its surrounding terrains. In conjunction with published data, the Moyar and the Kollegal suture zones are considered to mark the trace of ocean closure along which the Nilgiri and Biligiri Rangan Blocks accreted on to the Western Dharwar Craton. (C) 2016 Elsevier B.V. All rights reserved.

Microkinetic Modeling of CO Oxidation on Ionic Palladium-Substituted Ceria

This study presents a plausible dual-site mechanism and microkinetic model for CO oxidation over palladium-substituted ceria incorporating the theoretical oxygen storage capacity of different-catalysts into the kinetic model. A rate expression without prior assumption of rate-determining steps has been developed for the proposed microkinetic model using reaction route analysis. Experiments were conducted using various percentages of palladium in ceria that were synthesized by solution combustion. Obtained catalysts were characterized by X-ray diffraction, X-ray photoelectron spectra, and Brunauer-Emmett-Teller surface area measurements. A detailed mechanism was, developed, and the kinetic parameters and rate expression were validated with the conversion data obtained in the presence of the catalysts. Furthermore, a reduced rate expression based on rate-determining step and most abundant reactive intermediate approximation was obtained and tested against the original rate expression for different experimental conditions. From the results obtained it was concluded that the simulated rate predictions matched the experimental trend with reasonable accuracy, validating the kinetic parameters proposed it this study.

Numerical prediction of nozzle flow separation: Issue of turbulence modeling

Numerical simulation of separated flows in rocket nozzles is challenging because existing turbulence models are unable to predict it correctly. This paper addresses this issue with the Spalart-Allmaras and Shear Stress Transport (SST) eddy-viscosity models, which predict flow separation with moderate success. Their performances have been compared against experimental data for a conical and two contoured subscale nozzles. It is found that they fail to predict the separation location correctly, exhibiting sensitivity to the nozzle pressure ratio (NPR) and nozzle type. A careful assessment indicated how the model had to be tuned for better, consistent prediction. It is learnt that SST model's failure is caused by limiting of the shear stress inside boundary layer according to Bradshaw's assumption, and by over prediction of jet spreading rate. Accordingly, SST's coefficients were empirically modified to match the experimental wall pressure data. Results confirm that accurate RANS prediction of separation depends on the correct capture of the jet spreading rate, and that it is feasible over a wide range of NPRs by modified values of the diffusion coefficients in the turbulence model. (C) 2015 Elsevier Masson SAS. All rights reserved.

Toward a High-Resolution Monitoring of Continental Surface Water Extent and Dynamics, at Global Scale: from GIEMS (Global Inundation Extent from Multi-Satellites) to SWOT (Surface Water Ocean Topography)

Up to now, high-resolution mapping of surface water extent from satellites has only been available for a few regions, over limited time periods. The extension of the temporal and spatial coverage was difficult, due to the limitation of the remote sensing technique e.g., the interaction of the radiation with vegetation or cloud for visible observations or the temporal sampling with the synthetic aperture radar (SAR)]. The advantages and the limitations of the various satellite techniques are reviewed. The need to have a global and consistent estimate of the water surfaces over long time periods triggered the development of a multi-satellite methodology to obtain consistent surface water all over the globe, regardless of the environments. The Global Inundation Extent from Multi-satellites (GIEMS) combines the complementary strengths of satellite observations from the visible to the microwave, to produce a low-resolution monthly dataset () of surface water extent and dynamics. Downscaling algorithms are now developed and applied to GIEMS, using high-spatial-resolution information from visible, near-infrared, and synthetic aperture radar (SAR) satellite images, or from digital elevation models. Preliminary products are available down to 500-m spatial resolution. This work bridges the gaps and prepares for the future NASA/CNES Surface Water Ocean Topography (SWOT) mission to be launched in 2020. SWOT will delineate surface water extent estimates and their water storage with an unprecedented spatial resolution and accuracy, thanks to a SAR in an interferometry mode. When available, the SWOT data will be adopted to downscale GIEMS, to produce a long time series of water surfaces at global scale, consistent with the SWOT observations.

The 2014 M-w 6.1 Bay of Bengal, Indian Ocean, Earthquake: A Possible Association with the 85 degrees E Ridge

Oceanic intraplate earthquakes are known to occur either on active ridge-transform structures or by reactivation of their inactive counterparts, generally referred to as fossil ridges or transforms. The Indian Ocean, one of the most active oceanic intraplate regions, has generated large earthquakes associated with both these types of structures. The moderate earthquake that occurred on 21 May 2014 (M-w 6.1) in the northern Bay of Bengal followed an alternate mechanism, as it showed no clear association either with active or extinct ridge-transform structures. Its focal depth of >50 km is uncommon but not improbable, given the similar to 90 Ma age of the ocean floor with 12-km-thick overlying sediments. No tectonic features have been mapped in the near vicinity of its epicenter, the closest being the 85 degrees E ridge, located similar to 100 km to its west, hitherto regarded as seismically inactive. The few earthquakes that have occurred here in the past are clustered around its southern or northern limits, and a few are located midway, at around 10 degrees N. The 2014 earthquake, sourced close to the northern cluster, seems to be associated with a northwest-southeast-oriented fracture, located on the eastern flanks of the 85 degrees E ridge. If this causal association is possible, we believe that reactivation of fossil hotspot trails could be considered as another mechanism for oceanic intraplate seismicity.

COUPLED OPTICAL-THERMAL-FLUID MODELING OF A DIRECTLY HEATED TUBULAR SOLAR RECEIVER FOR SUPERCRITICAL CO2 BRAYTON CYCLE

Recent studies have evaluated closed-loop supercritical carbon dioxide (s-CO2) Brayton cycles to be a higher energy density system in comparison to conventional superheated steam Rankine systems. At turbine inlet conditions of 923K and 25 MPa, high thermal efficiency (similar to 50%) can be achieved. Achieving these high efficiencies will make concentrating solar power (CSP) technologies a competitive alternative to current power generation methods. To incorporate a s-CO2 Brayton power cycle in a solar power tower system, the development of a solar receiver capable of providing an outlet temperature of 923 K (at 25 MPa) is necessary. The s-CO2 will need to increase in temperature by similar to 200 K as it passes through the solar receiver to satisfy the temperature requirements of a s-CO2 Brayton cycle with recuperation and recompression. In this study, an optical-thermal-fluid model was developed to design and evaluate a tubular receiver that will receive a heat input similar to 2 MWth from a heliostat field. The ray-tracing tool SolTrace was used to obtain the heat-flux distribution on the surfaces of the receiver. Computational fluid dynamics (CFD) modeling using the Discrete Ordinates (DO) radiation model was used to predict the temperature distribution and the resulting receiver efficiency. The effect of flow parameters, receiver geometry and radiation absorption by s-CO2 were studied. The receiver surface temperatures were found to be within the safe operational limit while exhibiting a receiver efficiency of similar to 85%.