Comparison of electrical resistivity by geophysical method and neutron probe logging for soil moisture monitoring in a forested watershed

Geophysical methods are becoming more popular nowadays in the field of hydrology due to their time and space efficiency. So an attempt has been made here to relate electrical resistivity with soil moisture content in the field. The experiments were carried out in an experimental watershed `Mulehole' in southern India, which is a forested watershed with approximately 80% red soil. Five auger holes were drilled to perform the soil moisture and electrical resistivity measurements in a toposequence having red and black soils, with sandy weathered soil at the bottom. Soil moisture was measured using neutron probe and electrical resistivity was measured using electrical logging tool. The results indicate that electrical resistivity measurements can be used to measure soil moisture content for red soils only.

Dendrimer building toolkit: Model building and characterization of various dendrimer architectures

We have developed a graphical user interface based dendrimer builder toolkit (DBT) which can be used to generate the dendrimer configuration of desired generation for various dendrimer architectures. The validation of structures generated by this tool was carried out by studying the structural properties of two well known classes of dendrimers: ethylenediamine cored poly(amidoamine) (PAMAM) dendrimer, diaminobutyl cored poly(propylene imine) (PPI) dendrimer. Using full atomistic molecular dynamics (MD) simulation we have calculated the radius of gyration, shape tensor and monomer density distribution for PAMAM and PPI dendrimer at neutral and high pH. A good agreement between the available simulation and experimental (small angle X-ray and neutron scattering; SAXS, SANS) results and calculated radius of gyration was observed. With this validation we have used DBT to build another new class of nitrogen cored poly(propyl ether imine) dendrimer and study it's structural features using all atomistic MD simulation. DBT is a versatile tool and can be easily used to generate other dendrimer structures with different chemistry and topology. The use of general amber force field to describe the intra-molecular interactions allows us to integrate this tool easily with the widely used molecular dynamics software AMBER. This makes our tool a very useful utility which can help to facilitate the study of dendrimer interaction with nucleic acids, protein and lipid bilayer for various biological applications. © 2012 Wiley Periodicals, Inc.

Dendrimer building toolkit: Model building and characterization of various dendrimer architectures

We have developed a graphical user interface based dendrimer builder toolkit (DBT) which can be used to generate the dendrimer configuration of desired generation for various dendrimer architectures. The validation of structures generated by this tool was carried out by studying the structural properties of two well known classes of dendrimers: ethylenediamine cored poly(amidoamine) (PAMAM) dendrimer, diaminobutyl cored poly(propylene imine) (PPI) dendrimer. Using full atomistic molecular dynamics (MD) simulation we have calculated the radius of gyration, shape tensor and monomer density distribution for PAMAM and PPI dendrimer at neutral and high pH. A good agreement between the available simulation and experimental (small angle X-ray and neutron scattering; SAXS, SANS) results and calculated radius of gyration was observed. With this validation we have used DBT to build another new class of nitrogen cored poly(propyl ether imine) dendrimer and study it's structural features using all atomistic MD simulation. DBT is a versatile tool and can be easily used to generate other dendrimer structures with different chemistry and topology. The use of general amber force field to describe the intra-molecular interactions allows us to integrate this tool easily with the widely used molecular dynamics software AMBER. This makes our tool a very useful utility which can help to facilitate the study of dendrimer interaction with nucleic acids, protein and lipid bilayer for various biological applications. (c) 2012 Wiley Periodicals, Inc.

Determination of electric field at and near the focus of a cylindrical lens for applications in fluorescence microscopy

We present an explicit computable integral solution of the electric field generated at the focal region of a cylindrical lens. This representation is based on vectorial diffraction theory and further enables the computation of the system point spread function of a cylindrical lens. It is assumed that there is no back-scattering and the contribution from the evanescent field is negligible. Stationary phase approximation along with the Fresnel transmission coefficients are employed for evaluating the polarization dependent electric field components. Studies were carried out to determine the polarization effects and to calculate the system resolution. The effect of s -, p - and randomly polarized light is studied on the fixed sample (electric dipole is fixed in space). Proposed approach allows better understanding of electric field effects at the focus of a cylindrical aplanatic system. This opens up future developments in the field of fluorescence microscopy and optical imaging. (C) 2013 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.

Phonon scattering limited performance of monolayer MoS2 and WSe2 n-MOSFET

In this paper we show the effect of electron-phonon scattering on the performance of monolayer (1L) MoS2 and WSe2 channel based n-MOSFETs. Electronic properties of the channel materials are evaluated using the local density approximation (LDA) in density functional theory (DFT). For phonon dispersion we employ the small displacement / frozen phonon calculations in DFT. Thereafter using the non-equilibrium Green's function (NEGF) formalism, we study the effect of electron-phonon scattering and the contribution of various phonon modes on the performance of such devices. It is found that the performance of the WSe2 device is less impacted by phonon scattering, showing a ballisticity of 83% for 1L-WSe2 FET for channel length of 10 nm. Though 1L-MoS2 FET of similar dimension shows a lesser ballisticity of 75%. Also in the presence of scattering there exist a a 21-36% increase in the intrinsic delay time (tau) and a 10-18% reduction in peak transconductance (g(m)) for WSe2 and MoS2 devices respectively. (C) 2015 Author(s).

Electronic structure and phonon thermodynamics of iron alloys

Inelastic neutron scattering (INS) and nuclear-resonant inelastic x-ray scattering (NRIXS) were used to measure phonon spectra of FeV as a B2- ordered compound and as a bcc solid solution. Contrary to the behavior of ordering alloys studied to date, the phonons in the B2-ordered phase are softer than in the solid solution. Ordering increases the vibrational entropy, which stabilizes the ordered phase to higher temperatures. Ab initio calculations show that the number of electronic states at the Fermi level increases upon ordering, enhancing the screening between ions, and reducing the interatomic force constants. The effect of screening is larger at the V atomic sites than at the Fe atomic sites.

The phonon spectra of Au-rich alloys of fcc Au-Fe were also measured. The main effect on the vibrational entropy of alloying comes from a stiffening of the Au partial phonon density of states (DOS) with Fe concentration that increases the miscibility gap temperature. The magnitude of the effect is non- linear and it is reduced at higher Fe concentrations. Force constants were calculated for several compositions and show a local stiffening of Au–Au bonds close to Fe atoms, but Au–Au bonds that are farther away do not show this effect. Phonon DOS curves calculated from the force constants reproduced the experimental trends. The Au–Fe bond is soft and favors ordering, but a charge transfer from the Fe to the Au atoms stiffens the Au–Au bonds enough to favor unmixing. The stiffening is attributed to two main effects comparable in magnitude: an increase in electron density in the free-electron-like states, and stronger sd-hybridization.

INS and NRIXS measurements were performed at elevated temperatures on B2-ordered FeTi and NRIXS measurements were performed at high pressures. The high-pressure behavior is quasi- harmonic. The softening of the phonon DOS curves with temperature is strongly nonharmonic. Calculations of the force constants and Born-von Karman fits to the experimental data show that the bonds between second nearest neighbors (2nn) are much stiffer than those between 1nn, but fits to the high temperature data show that the former softens at a faster rate with temperature. The Fe–Fe bond softens more than the Ti–Ti bond. The unusual stiffness of the 2nn bond is explained by the calculated charge distribution, which is highly aspherical and localized preferentially in the t2g orbitals. Ab initio molecular dynamics (AIMD) simulations show a charge transfer from the t2g orbitals to the eg orbitals at elevated temperatures. The asphericity decreases linearly with temperature and is more severe at the Fe sites.

Upper hybrid resonance absorption and scattering from a plasma column

The electromagnetic scattering and absorption properties of small (kr~1/2) inhomogeneous magnetoplasma columns are calculated via the full set of Maxwell's equations with tensor dielectric constitutive relation. The cold plasma model with collisional damping is used to describe the column. The equations are solved numerically, subject to boundary conditions appropriate to an infinite parallel strip line and to an incident plane wave. The results are similar for several density profiles and exhibit semiquantitative agreement with measurements in waveguide. The absorption is spatially limited, especially for small collision frequency, to a narrow hybrid resonant layer and is essentially zero when there is no hybrid layer in the column. The reflection is also enhanced when the hybrid layer is present, but the value of the reflection coefficient is strongly modified by the presence of the glass tube. The nature of the solutions and an extensive discussion of the conditions under which the cold collisional model should yield valid results is presented.

Time-dependent monoenergetic neutron transport in two adjacent semi-infinite media

An exact solution to the monoenergetic Boltzmann equation is obtained for the case of a plane isotropic burst of neutrons introduced at the interface separating two adjacent, dissimilar, semi-infinite media. The method of solution used is to remove the time dependence by a Laplace transformation, solve the transformed equation by the normal mode expansion method, and then invert to recover the time dependence.

The general result is expressed as a sum of definite, multiple integrals, one of which contains the uncollided wave of neutrons originating at the source plane. It is possible to obtain a simplified form for the solution at the interface, and certain numerical calculations are made there.

The interface flux in two adjacent moderators is calculated and plotted as a function of time for several moderator materials. For each case it is found that the flux decay curve has an asymptotic slope given accurately by diffusion theory. Furthermore, the interface current is observed to change directions when the scattering and absorption cross sections of the two moderator materials are related in a certain manner. More specifically, the reflection process in two adjacent moderators appears to depend initially on the scattering properties and for long times on the absorption properties of the media.

This analysis contains both the single infinite and semi-infinite medium problems as special cases. The results in these two special cases provide a check on the accuracy of the general solution since they agree with solutions of these problems obtained by separate analyses.

Systematic Studies on 3d- and 4f-Metal Containing Polyoxometalates Suitable for Organic Derivatization

232 p.

Structural and optical properties of nonpolar m-plane GaN and GaN-based LEDs on gamma-LiAlO2

We report the structural and optical properties of nonpolar m-plane GaN and GaN-based LEDs grown by MOCVD on a gamma-LiAlO2 (100) substrate. The TMGa, TMIn and NH3 are used as sources of Ga, In and N, respectively. The structural and surface properties of the epilayers are characterized by x-ray diffraction, polarized Raman scattering and atomic force microscopy (AFM). The films have a very smooth surface with rms roughness as low as 2nm for an area of 10 x 10 mu m(2) by AFM scan area. The XRD spectra show that the materials grown on gamma-LiAlO2 (100) have < 1 - 100 > m-plane orientation. The EL spectra of the m-plane InGaN/GaN multiple quantum wells LEDs are shown. This demonstrates that our nonpolar LED structure grown on the gamma-LiAlO2 substrate is indeed free of internal electric field. The current voltage characteristics of these LEDs show the rectifying behaviour with a turn on voltage of 1-3 V.

Investigation on microstructure and optical properties of titanium dioxide coatings annealed at various temperature

TiO2 coatings were prepared on fused silica with conventional electron beam evaporation deposition. After TiO2 thin films were annealed at different temperatures for 4 h, several properties were investigated by X-ray diffraction (XRD), spectrometer.. photoelectron spectroscopy (XPS) and AFM. It was found that with the annealing temperature increasing, the transmittance of TiO2 coatings decreased, and the cutoff wavelength shifted to long wavelength in near ultraviolet band. Especially, when coatings were annealed at high temperature, the optical loss is very serious, which can be attributed to the scattering and the absorption of TiO2 coatings. XRD patterns revealed that only anatase phase was observed in TiO2 coatings regardless of the different annealing temperatures. XPS results indicated that the fine chemical shift of TiO2 2p(1/2) should be attributed to existence of oxygen vacancies around Ti+4 ion. The investigation on surface morphology by AFM showed that the RMS of titania thin films gradually increases from less than 0.40 nm to 5.03 nm and it should be ascribed to the growth of titanium dioxide grain size with the increase of annealing temperature. (C) 2005 Elsevier B.V. All rights reserved.

Optimizing the Curie temperature of pseudo-binary RxR2-x ' Fe-17 (R, R ' = rare earth) for magnetic refrigeration

Several pseudo-binary RxR2-x'Fe-17 alloys (with R = Y, Ce, Pr, Gd and Dy) were synthesized with rhombohedral Th2Zn17-type crystal structure determined from x-ray and neutron powder diffraction. The choice of compositions was done with the aim of tuning the Curie temperature (T-C) in the 270 +/- 20 K temperature range, in order to obtain the maximum magneto-caloric effect around room temperature. The investigated compounds exhibit broad isothermal magnetic entropy changes, Delta S-M(T), with moderate values of the refrigerant capacity, even though the values of Delta S-M(Peak) are relatively low compared with those of the R2Fe17 compounds with R = Pr or Nd. The reduction on the Delta S-M(Peak) is explained in terms of the diminution in the saturation magnetization value. Furthermore, the Delta S-M(T) curves exhibit a similar caret-like behavior, suggesting that the magneto-caloric effect is mainly governed by the Fe-sublattice. A single master curve for Delta S-M/Delta S-M(Peak)(T) under different values of the magnetic field change are obtained for each compound by rescaling of the temperature axis.

Caracterização óptica e estrutural de materiais isolantes dopados com metais de transição do grupo do ferro

O objetivo deste trabalho foi a investigação das propriedades ópticas e estruturais de materiais isolantes contendo metais de transição do grupo do ferro como impurezas substitucionais. As técnicas usadas para o estudo de amostras MgGa2O4, MgGa2O4 + B- Ga2O3 e ZnGa2O4 dopadas com Cr3+e Fe3+ foram: fotoluminescência, excitação, difração de raios-X, espalhamento de nêutrons, método de Rietveld para o refinamento da estrutura e espectroscopia fotoacústica. Estas técnicas permitem a determinação da coordenação do sítio impureza, a atribuição das transições de energia, o cálculo dos parâmetros de energia e a determinação de propriedades cristalográficas. As amostras apresentam largas bandas de energia nas regiões do visível e do infravermelho. Estas transições indicam a relevância deste estudo pelo interesse tecnológico na obtenção de novos materais com bandas sintonizáveis. No primeiro capítulo apresentamos uma introdução à teoria de campo cristalino. No segundo capítulo apresentamos medidas de fotoluminescência e excitação do MgGa2O4 dopado com 0,1, 0,5, 1,0 e 5,0 % de Cr3+ a 77 K e temperatura ambiente. No terceiro capítulo usamos fotoluminescência, excitação, espalhamento de nêutrons, difração de raios X, fotoacústica e método de refino de Rietveld para analisar o sistema MgGa2O4 + B-Ga2O3 contendo 0,1, 0,5, 1,0 e 5,0 % de Cr3+. No quarto capítulo mostramos resultados de fotoacústica para o ZnGa2O4 dopado com 5% e 10% de Fe3+.

Structural and thermodynamic properties of different phases of supercooled liquid water.

Computer simulation results are reported for a realistic polarizable potential model of water in the supercooled region. Three states, corresponding to the low density amorphous ice, high density amorphous ice, and very high density amorphous ice phases are chosen for the analyses. These states are located close to the liquid-liquid coexistence lines already shown to exist for the considered model. Thermodynamic and structural quantities are calculated, in order to characterize the properties of the three phases. The results point out the increasing relevance of the interstitial neighbors, which clearly appear in going from the low to the very high density amorphous phases. The interstitial neighbors are found to be, at the same time, also distant neighbors along the hydrogen bonded network of the molecules. The role of these interstitial neighbors has been discussed in connection with the interpretation of recent neutron scattering measurements. The structural properties of the systems are characterized by looking at the angular distribution of neighboring molecules, volume and face area distribution of the Voronoi polyhedra, and order parameters. The cumulative analysis of all the corresponding results confirms the assumption that a close similarity between the structural arrangement of molecules in the three explored amorphous phases and that of the ice polymorphs I(h), III, and VI exists.

Improved neutron radiation hardness for Si detectors: Application of low resistivity starting material and or manipulation of N-eff by selective filling of radiation-induced traps at low temperatures

Radiation-induced electrical changes in both space charge region (SCR) of Si detectors and bulk material (BM) have been studied for samples of diodes and resistors made on Si materials with different initial resistivities. The space charge sign inversion fluence (Phi(inv)) has been found to increase linearly with the initial doping concentration (the reciprocal of the resistivity), which gives improved radiation hardness to Si detectors fabricated from low resistivity material. The resistivity of the BM, on the other hand, has been observed to increase with the neutron fluence and approach a saturation value in the order of hundreds k Omega cm at high fluences, independent of the initial resistivity and material type. However, the fluence (Phi(s)), at which the resistivity saturation starts, increases with the initial doping concentrations and the value of Phi(s) is in the same order of that of Phi(inv) for all resistivity samples. Improved radiation hardness can also be achieved by the manipulation of the space charge concentration (N-eff) in SCR, by selective filling and/or freezing at cryogenic temperatures the charge state of radiation-induced traps, to values that will give a much smaller full depletion voltage. Models have been proposed to explain the experimental data.