Prediction of dopant atom distribution on nanocrystals using thermodynamic arguments

A theoretical approach aiming at the prediction of segregation of dopant atoms on nanocrystalline systems is discussed here. It considers the free energy minimization argument in order to provide the most likely dopant distribution as a function of the total doping level. For this, it requires as input (i) a fixed polyhedral geometry with defined facets, and (ii) a set of functions that describe the surface energy as a function of dopant content for different crystallographic planes. Two Sb-doped SnO2 nanocrystalline systems with different morphology and dopant content were selected as a case study, and the calculation of the dopant distributions expected for them is presented in detail. The obtained results were compared to previously reported characterization of this system by a combination of HRTEM and surface energy calculations, and both methods are shown to be equivalent. Considering its application pre-requisites, the present theoretical approach can provide a first estimation of doping atom distribution for a wide range of nanocrystalline systems. We expect that its use will support the reduction of experimental effort for the characterization of doped nanocrystals, and also provide a solution to the characterization of systems where even state-of-art analytical techniques are limited.

Thermochemical equilibrium modeling of a biomass downdraft gasifier: Constrained and unconstrained non-stoichiometric models

The objective of this work is to develop a non-stoichiometric equilibrium model to study parameter effects in the gasification process of a feedstock in downdraft gasifiers. The non-stoichiometric equilibrium model is also known as the Gibbs free energy minimization method. Four models were developed and tested. First a pure non-stoichiometric equilibrium model called M1 was developed; then the methane content was constrained by correlating experimental data and generating the model M2. A kinetic constraint that determines the apparent gasification rate was considered for model M3 and finally the two aforementioned constraints were implemented together in model M4. Models M2 and M4 showed to be the more accurate among the four developed models with mean RMS (root mean square error) values of 1.25 each.Also the gasification of Brazilian Pinus elliottii in a downdraft gasifier with air as gasification agent was studied. The input parameters considered were: (a) equivalence ratio (0.28-035); (b) moisture content (5-20%); (c) gasification time (30-120 min) and carbon conversion efficiency (80-100%). (C) 2014 Elsevier Ltd. All rights reserved.

Superconducting State of a Disk with a Pentagonal/Hexagonal Trench/Barrier

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Effect of the aspartic acid D2 on the affinity of Polybia-MP1 to anionic lipid vesicles

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Combining Experimental Evidence and Molecular Dynamic Simulations To Understand the Mechanism of Action of the Antimicrobial Octapeptide Jelleine-I

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Missing transverse energy performance of the CMS detector

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Multimessenger search for sources of gravitational waves and high-energy neutrinos: Initial results for LIGO-Virgo and IceCube

We report the results of a multimessenger search for coincident signals from the LIGO and Virgo gravitational-wave observatories and the partially completed IceCube high-energy neutrino detector, including periods of joint operation between 2007-2010. These include parts of the 2005-2007 run and the 2009-2010 run for LIGO-Virgo, and IceCube's observation periods with 22, 59 and 79 strings. We find no significant coincident events, and use the search results to derive upper limits on the rate of joint sources for a range of source emission parameters. For the optimistic assumption of gravitational-wave emission energy of 10(-2) M(circle dot)c(2) at similar to 150 Hz with similar to 60 ms duration, and high-energy neutrino emission of 1051 erg comparable to the isotropic gamma-ray energy of gamma-ray bursts, we limit the source rate below 1.6 x 10(-2) Mpc(-3) yr(-1). We also examine how combining information from gravitational waves and neutrinos will aid discovery in the advanced gravitational-wave detector era.

Study of thermodynamic water properties and moisture sorption hysteresis of mango skin

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Influence of alternative drying aids on water sorption of spray dried mango mix powders: a thermodynamic approach

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Theoretical prevision for the low-energy 3S1-3D1 mixing parameters

Using a recent shape-independent approximation for the 3S1-3D1 mixing parameter, theoretical prevision for the low-energy mixing parameters is made. The present prevision is consistent with the deuteron binding energy, its asymptotic D-state to S-state ratio, ηd, the triplet-scattering length, and the meson exchange tail of the tensor nucleon-nucleon potential. The theoretical prevision up to an incident laboratory energy of 25 MeV is consistent with the recent multi-energy determination of mixing parameters, but is much higher than many single-energy determinations of the same. The low single-energy values of the mixing parameter could be reproduced by meson-theoretical potentials only with a substantially reduced ηd. © 1994 The American Physical Society.

Vacuum energy and the fixed point of QED

The vacuum energy of QED, as a function of the coupling constant α, is shown to have an absolute minimum at the critical coupling αc=π/3. The effect of chiral symmetry breaking diminishes as the coupling is increased. We argue that these aspects of the vacuum energy shall remain unaltered beyond the ladder approximation.

Estudos computacionais de esfingomielinases D: docking, dinâmica molecular e métodos híbridos QM/MM

Pós-graduação em Biofísica Molecular - IBILCE