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.

Room temperature ferromagnetism and white light emissive CdS:Cr nanoparticles synthesized by chemical co-precipitation method

Undoped and Cr (3% and 5%) doped CdS nanoparticles were synthesized by chemical co-precipitation method. The synthesized nanocrystalline particles are characterized by energy dispersive X-ray analysis (EDAX), scanning electron microscope (SEM), X-ray Diffraction (XRD), transmission electron microscopy (TEM), diffuse reflectance spectroscopy (DRS), photoluminescence (PL), Electron paramagnetic resonance (EPR), vibrating sample magnetometer (VSM) and Raman spectroscopy. XRD studies indicate that Cr doping in host CdS result a structural change from Cubic phase to mixed (cubic + hexagonal) phase. Due to quantum confinement effect, widening of the band gap is observed for undoped and Cr doped CdS nanoparticles compared to bulk CdS. The average particle size calculated from band gap values is in good agreement with the TEM study calculation and it is around 4-5 nm. A strong violet emission band consisting of two emission peaks is observed for undoped CdS nanoparticles, whereas for CdS:Cr nanoparticles, a broad emission band ranging from 420 nm to 730 nm with a maximum at similar to 587 nm is observed. The broad emission band is due to the overlapped emissions from variety of defects. EPR spectra of CdS:Cr samples reveal resonance signal at g = 2.143 corresponding to interacting Cr3+ ions. VSM studies indicate that the diamagnetic CdS nanoparticles are transform to ferromagnetic for 3% Cr3+ doping and the ferromagnetic nature is diminished with increasing the doping concentration to 5%. (C) 2015 Elsevier B.V. All rights reserved.

Role of (La, Gd) co-doping on the enhanced dielectric and magnetic properties of BiFeO3 ceramics

The effect of the La3+ and Gd3+ co-doping on the structure, electric and magnetic properties of BiFeO3 (BFO) ceramics are investigated. For the compositions (x=0 and 0 <= y <= 0.15) in the perovskite structured LaxGdyBi1-xFeO3 system, a tiny residual phase of Bi2Fe4O9 is noticed. Such a secondary phase is suppressed with the incorporation of `La' content (x). The magnitude of dielectric constant (epsilon(r) increases progressively by increasing the `La' content from x=0 to 0.15 with a remarkable decrease of dielectric loss. For x=0.15, the system LaxGdyBi1-x(x+y)FeO3 exhibits highest remanent magnetization (M-r) of 0.18 emu/g and coercive magnetic field (H-c) of similar to 1 Tin the presence of external magnetic field of 9 T at 300 K. The origin of enhanced dielectric and magnetic properties of LaxGdyBil (x+y)Fe03 and the role of doping elements, La3+, Gd3+ has been discussed. (C) 2015 Elsevier Ltd and Techna Group S.r.l. All rights reserved.

CuIn1-xAlxSe2 Thin Films Grown by Co-Sputtering and Modified Selenization: Application in Flexible Solar Cells

Thin films of CuIn1-xAlxSe2 (CIAS) were grown on the flexible 10 micrometer thin stainless steel substrates, by dc co-sputtering from the elemental cathodes, followed by annealing with modified selenization. CuInAl alloyed precursor films were selenized both by noble gas assisted Se vapor transport in a tubular furnace and vacuum evaporation of Se in an evaporation chamber. CIAS thin films were optimized for better adhesion. X-ray diffraction, scanning electron microscopy, and UV-visible absorption spectroscopy were used to characterize the selenized films. The composition of CIAS films was varied by substituting In with Al in CuInSe2 (CIS) from 0 <= x <= 0.65 (x = Al/Al+In). Lattice parameters, average crystallite sizes, and compact density of the films, decreased when compared to CIS and (112) peak shifted to higher Bragg's angle, upon Al incorporation. The dislocation density and strain were found to increase with Al doping. Solar cells with SS/Mo/CIAS/CdS/iZnO: AZnO/Al configuration were fabricated and were tested for current-voltage characteristics for various `x' values, under Air Mass 1.5 Global one sun illumination. The best CIAS solar cell showed the efficiency of 6.8%, with x = 0.13, Eg = 1.17 eV, fill factor 45.04, and short circuit current density J(sc) 30 mA/cm(2).

CuIn1-xAlxSe2 Thin Films Grown by Co-Sputtering and Modified Selenization: Application in Flexible Solar Cells

Thin films of CuIn1-xAlxSe2 (CIAS) were grown on the flexible 10 micrometer thin stainless steel substrates, by dc co-sputtering from the elemental cathodes, followed by annealing with modified selenization. CuInAl alloyed precursor films were selenized both by noble gas assisted Se vapor transport in a tubular furnace and vacuum evaporation of Se in an evaporation chamber. CIAS thin films were optimized for better adhesion. X-ray diffraction, scanning electron microscopy, and UV-visible absorption spectroscopy were used to characterize the selenized films. The composition of CIAS films was varied by substituting In with Al in CuInSe2 (CIS) from 0 <= x <= 0.65 (x = Al/Al+In). Lattice parameters, average crystallite sizes, and compact density of the films, decreased when compared to CIS and (112) peak shifted to higher Bragg's angle, upon Al incorporation. The dislocation density and strain were found to increase with Al doping. Solar cells with SS/Mo/CIAS/CdS/iZnO: AZnO/Al configuration were fabricated and were tested for current-voltage characteristics for various `x' values, under Air Mass 1.5 Global one sun illumination. The best CIAS solar cell showed the efficiency of 6.8%, with x = 0.13, Eg = 1.17 eV, fill factor 45.04, and short circuit current density J(sc) 30 mA/cm(2).

Structural and Magnetic Properties of Amorphous Tb-Dy-Fe-Co Thin Films

This paper reports the effect of film thickness (50, 200, 400 and 800 nm) on the structural and magnetic properties of amorphous Tb-Dy-Fe-Co alloy thin films. All the films are found to exhibit perpendicular magnetic anisotropy (PMA) irrespective of the film thickness. The PMA is found to decrease with increase in film thickness due to the decrease in the magnetic texture and anisotropy energy. While the coercivity deduced from the out-of-plane magnetization curve increases with increasing film thickness, the in-plane coercivity exhibits weak thickness dependence. The irreversibility point in the thermo-magnetic curves obtained from field-cooled and zero-field-cooled measurements along the out-of-plane direction is found to shift towards higher temperature compared to the measurements in in-plane directions, indicating the presence of strong PMA.

Regulation of Acetate Metabolism and Acetyl Co-a Synthetase 1 (ACS1) Expression by Methanol Expression Regulator 1 (Mxr1p) in the Methylotrophic Yeast Pichia pastoris

Methanol expression regulator 1 (Mxr1p) is a zinc finger protein that regulates the expression of genes encoding enzymes of the methanol utilization pathway in the methylotrophic yeast Pichia pastoris by binding to Mxr1p response elements (MXREs) present in their promoters. Here we demonstrate that Mxr1p is a key regulator of acetate metabolism as well. Mxr1p is cytosolic in cells cultured in minimal medium containing a yeast nitrogen base, ammonium sulfate, and acetate (YNBA) but localizes to the nucleus of cells cultured in YNBA supplemented with glutamate or casamino acids as well as nutrient-rich medium containing yeast extract, peptone, and acetate (YPA). Deletion of Mxr1 retards the growth of P. pastoris cultured in YNBA supplemented with casamino acids as well as YPA. Mxr1p is a key regulator of ACS1 encoding acetyl-CoA synthetase in cells cultured in YPA. A truncated Mxr1p comprising 400 N-terminal amino acids activates ACS1 expression and enhances growth, indicating a crucial role for the N-terminal activation domain during acetate metabolism. The serine 215 residue, which is known to regulate the expression of Mxr1p-activated genes in a carbon source-dependent manner, has no role in the Mxr1p-mediated activation of ACS1 expression. The ACS1 promoter contains an Mxr1p response unit (MxRU) comprising two MXREs separated by a 30-bp spacer. Mutations that abrogate MxRU function in vivo abolish Mxr1p binding to MxRU in vitro. Mxr1p-dependent activation of ACS1 expression is most efficient in cells cultured in YPA. The fact that MXREs are conserved in genes outside of the methanol utilization pathway suggests that Mxr1p may be a key regulator of multiple metabolic pathways in P. pastoris.

Thermal co-reduction approach to vary size of silver nanoparticle: its microbial and cellular toxicology

In recent years, silver nanoparticles (AgNPs) have attracted considerable interest in the field of food, agriculture and pharmaceuticals mainly due to its antibacterial activity. AgNPs have also been reported to possess toxic behavior. The toxicological behavior of nanomaterials largely depends on its size and shape which ultimately depend on synthetic protocol. A systematic and detailed analysis for size variation of AgNP by thermal co-reduction approach and its efficacy toward microbial and cellular toxicological behavior is presented here. With the focus to explore the size-dependent toxicological variation, two different-sized NPs have been synthesized, i.e., 60 nm (Ag60) and 85 nm (Ag85). A detailed microbial toxicological evaluation has been performed by analyzing minimum inhibitory concentration (MIC), minimum bactericidal concentration (MBC), diameter of inhibition zone (DIZ), growth kinetics (GrK), and death kinetics (DeK). Comparative cytotoxicological behavior was analyzed by 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assay. It has been concluded by this study that the size of AgNPs can be varied, by varying the concentration of reactants and temperature called as ``thermal co-reduction'' approach, which is one of the suitable approaches to meet the same. Also, the smaller AgNP has shown more microbial and cellular toxicity.

NH3 adsorption on PtM (Fe, Co, Ni) surfaces: Cooperating effects of charge transfer, magnetic ordering and lattice strain

Adsorption of a molecule or group with an atom which is less electronegative than oxygen (0) and directly interacting with the surface is very relevant to development of PtM (M = 3d-transition metal) catalysts with high activity. Here, we present theoretical analysis of the adsorption of NH3 molecule (N being less electronegative than 0) on (111) surfaces of PtM (Fe, Co, Ni) alloys using the first principles density functional approach. We find that, while NH3-Pt interaction is stronger than that of NH3 with the elemental M-surfaces, it is weaker than the strength of interaction of NH3 with M-site on the surface of PtM alloy. (C) 2016 Published by Elsevier B.V.

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.

Stable p-type conductivity in B and N co-doped ZnO epitaxial thin film

We report on the observation of stable p-type conductivity in B and N co-doped epitaxial ZnO thin films grown by pulsed laser deposition. Films grown at higher oxygen partial pressure (similar to 10(-1) Torr) shows p-type conductivity with a carrier concentration of similar to 3 x 10(16) cm(-3). This p-type conductivity is associated with the significant decrease in defect emission peaks due to the vacancy oxygen (V-O) and Schottky type-I native defects compared to films grown at low oxygen partial pressure (similar to 10(-5) Torr). The p-type conductivity is explained with the help of density functional theory (DFT) calculation considering off-stoichiometric BN1+x in the ZnO lattice. (C) 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

Gasification of wood particles in a co-current packed bed: Experiments and model analysis

This study focuses on addressing the propagation front movement in a co-current downdraft gasification system. A detailed single particle modeling analysis extended to the packed bed reactor is used to compare with the experimental measurement as well those available in the literature. This model for biomass gasification systems considered pyrolysis process, gas phase volatile combustion, and heterogeneous char reactions along with gas phase reactions in the packed bed. The pyrolysis kinetics has a critical influence on the gasification process. The propagation front has been shown to increase with air mass flux, attains a peak and then decreases with further increase in air mass flux and finally approaches negative propagation rate. This indicates that front is receding, or no upward movement() bra her it is moving downward towards the char bed. The propagation rate correlates with mass flux as (m) over dot `'(0.883) during the increasing regimes of the front movement The study clearly identifies that bed movement is an important parameter for consideration in a co-current configuration towards establishing the effective bed movement. The study also highlights the importance of surface area to volume ratio of the particles in the packed bed and its influence on the volatile generation. Finally, the gas composition for air gasification under various air mass fluxes is compared with the experimental results. (C) 2016 Elsevier B.V. All rights reserved.

Na2M2(SO4)(3) (M = Fe, Mn, Co and Ni): towards high-voltage sodium battery applications

Sodium-ion-based batteries have evolved as excellent alternatives to their lithium-ion-based counterparts due to the abundance, uniform geographical distribution and low price of Na resources. In the pursuit of sodium chemistry, recently the alluaudite framework Na2M2(SO4)(3) has been unveiled as a high-voltage sodium insertion system. In this context, the framework of density functional theory has been applied to systematically investigate the crystal structure evolution, density of states and charge transfer with sodium ions insertion, and the corresponding average redox potential, for Na2M2(SO4)(3) (M = Fe, Mn, Co and Ni). It is shown that full removal of sodium atoms from the Fe-based device is not a favorable process due to the 8% volume shrinkage. The imaginary frequencies obtained in the phonon dispersion also reflect this instability and the possible phase transition. This high volume change has not been observed in the cases of the Co- and Ni-based compounds. This is because the redox reaction assumes a different mechanism for each of the compounds investigated. For the polyanion with Fe, the removal of sodium ions induces a charge reorganization at the Fe centers. For the Mn case, the redox process induces a charge reorganization of the Mn centers with a small participation of the oxygen atoms. The Co and Ni compounds present a distinct trend with the redox reaction occurring with a strong participation of the oxygen sublattice, resulting in a very small volume change upon desodiation. Moreover, the average deintercalation potential for each of the compounds has been computed. The implications of our findings have been discussed both from the scientific perspective and in terms of technological aspects.

Anomalous Thermal Stability of Nd-Fe-Co-Al Bulk Metallic Glass

The thermal stability of Nd60Fe20Co10Al10 bulk metallic glass (BMG) has been studied by differential scanning calorimetry (DSC), dynamic mechanical thermal analysis (DMTA), isochronal dilatation and compression tests. The results show that the glass transition of the BMG takes place quite gradually between about 460 and 650 K at a heating rate of 0.17 K/s. Several transformation processes are observed during continuous heating with the first crystallization process beginning at about 460 K, while massive crystallization takes place near the solidus temperature of the alloy. The positive heat of mixing between the two major constituents, Nd and Fe, and, consequently, a highly inhomogeneous composition of the attained amorphous phase are responsible for the anomalous thermal stability in this system. (C) 2002 Acta Materialia Inc. Published by Elsevier Science Ltd. All rights reserved.