Mixed ab initio quantum mechanical and Monte Carlo calculations of secondary emission from SiO2 nanoclusters

A mixed quantum mechanical and Monte Carlo method for calculating Auger spectra from nanoclusters is presented. The approach, based on a cluster method, consists of two steps. Ab initio quantum mechanical calculations are first performed to obtain accurate energy and probability distributions of the generated Auger electrons. In a second step, using the calculated line shape as electron source, the Monte Carlo method is used to simulate the effect of inelastic losses on the original Auger line shape. The resulting spectrum can be directly compared to 'as-acquired' experimental spectra, thus avoiding background subtraction or deconvolution procedures. As a case study, the O K-LL spectrum from solid SiO2 is considered. Spectra computed before or after the electron has traveled through the solid, i.e., unaffected or affected by extrinsic energy losses, are compared to the pertinent experimental spectra measured within our group. Both transition energies and relative intensities are well reproduced.Comment: 9 pageg, 5 figure

Lorentz Symmetry in QFT on Quantum Bianchi I Space-Time

We develop the quantum theory of a scalar field on LQC Bianchi I geometry. In particular, we focus on single modes of the field: the evolution equation is derived from the quantum scalar constraint, and it is shown that the same equation can be obtained from QFT on an "classical" effective geometry. We investigate the dependence of this effective space-time on the wavevector of the mode (which could in principle generate a deformation in local Lorentz-symmetry), focusing our attention on the dispersion relation. We prove that when we disregard backreaction no Lorentz-violation is present, despite the effective metric being different than the classical Bianchi I one. A preliminary analysis of the correction due to inclusion of backreaction is briefly discussed in the context of Born-Oppenheimer approximation.Comment: 14 pages, v3. Corrected a reference in the bibliograph

Electronic excitation spectra of cerium oxides: from ab initio dielectric response functions to Monte Carlo electron transport simulations

Nanomaterials made of the cerium oxides CeO$_2$ and Ce$_2$O$_3$ have a broad range of applications, from catalysts in automotive, industrial or energy operations to promising materials to enhance hadrontherapy effectiveness in oncological treatments. To elucidate the physico-chemical mechanisms involved in these processes, it is of paramount importance to know the electronic excitation spectra of these oxides, which are obtained here through high-accuracy linear-response time-dependent density functional theory calculations. In particular, the macroscopic dielectric response functions $\bar\epsilon$ of both bulk CeO$_2$ and Ce$_2$O$_3$ are derived, which compare remarkably well with the available experimental data. These results stress the importance of appropriately accounting for local field effects to model the dielectric function of metal oxides. Furthermore, we reckon the materials energy loss functions \mbox{Im} (-1/\bar{\epsilon}), including the accurate evaluation of the momentum transfer dispersion from first-principles. In this respect, by using a Mermin-type parametrization we are able to model the contribution of different electronic excitations to the dielectric loss function. Finally, from the knowledge of the electron inelastic mean free path, together with the elastic mean free path provided by the relativistic Mott theory, we carry out statistical Monte Carlo (MC) charge transport simulations to reproduce the major features of the reported experimental reflection electron energy loss (REEL) spectra of cerium oxides. The good agreement with REEL experimental data strongly supports our approach based on MC modelling informed by ab initio calculated electronic excitation spectra in a broad range of momentum and energy transfers.Comment: 21 pages, 19 figure

Inflation from non-minimally coupled scalar field in loop quantum cosmology

The FRW model with non-minimally coupled massive scalar field has been investigated in LQC framework. Considered form of the potential and coupling allows applications to Higgs driven inflation. Out of two frames used in the literature to describe such systems: Jordan and Einstein frame, the latter one is applied. Specifically, we explore the idea of the Einstein frame being the natural 'environment' for quantization and the Jordan picture having an emergent nature. The resulting dynamics qualitatively modifies the standard bounce paradigm in LQC in two ways: (i) the bounce point is no longer marked by critical matter energy density, (ii) the Planck scale physics features the 'mexican hat' trajectory with two consecutive bounces and rapid expansion and recollapse between them. Furthermore, for physically viable coupling strength and initial data the subsequent inflation exceeds 60 e-foldings.Comment: Clarity improved. Replaced with revised version accepted in JCA

CSF parvalbumin levels reflect interneuron loss linked with cortical pathology in multiple sclerosis

INTRODUCTION AND METHODS: In order to verify whether parvalbumin (PVALB), a protein specifically expressed by GABAergic interneurons, could be a MS-specific marker of grey matter neurodegeneration, we performed neuropathology/molecular analysis of PVALB expression in motor cortex of 40 post-mortem progressive MS cases, with/without meningeal inflammation, and 10 control cases, in combination with cerebrospinal fluid (CSF) assessment. Analysis of CSF PVALB and neurofilaments (Nf-L) levels combined with physical/cognitive/3TMRI assessment was performed in 110 naïve MS patients and in 32 controls at time of diagnosis. RESULTS: PVALB gene expression was downregulated in MS (fold change = 3.7 ± 1.2, P < 0.001 compared to controls) reflecting the significant reduction of PVALB+ cell density in cortical lesions, to a greater extent in MS patients with high meningeal inflammation (51.8, P < 0.001). Likewise, post-mortem CSF-PVALB levels were higher in MS compared to controls (fold change = 196 ± 36, P < 0.001) and correlated with decreased PVALB+ cell density (r = -0.64, P < 0.001) and increased MHC-II+ microglia density (r = 0.74, P < 0.01), as well as with early age of onset (r = -0.69, P < 0.05), shorter time to wheelchair (r = -0.49, P < 0.05) and early age of death (r = -0.65, P < 0.01). Increased CSF-PVALB levels were detected in MS patients at diagnosis compared to controls (P = 0.002). Significant correlation was found between CSF-PVALB levels and cortical lesion number on MRI (R = 0.28, P = 0.006) and global cortical thickness (R = -0.46, P < 0.001), better than Nf-L levels. CSF-PVALB levels increased in MS patients with severe cognitive impairment (mean ± SEM:25.2 ± 7.5 ng/mL) compared to both cognitively normal (10.9 ± 2.4, P = 0.049) and mild cognitive impaired (10.1 ± 2.9, P = 0.024) patients. CONCLUSIONS: CSF-PVALB levels reflect loss of cortical interneurons in MS patients with more severe disease course and might represent an early, new MS-specific biomarker of cortical neurodegeneration, atrophy, and cognitive decline

Radiation-induced melting in coherent X-ray diffractive imaging at the nanoscale

Coherent X-ray diffraction techniques play an increasingly significant role in imaging nanoscale structures which range from metallic and semiconductor samples to biological objects. The conventional knowledge about radiation damage effects caused by ever higher brilliance X-ray sources has to be critically revised while studying nanostructured materials

Backscattering of electrons from selected oxides: MgO, SiO

The inelastic and elastic cross-sections of an interacting electron beam with MgO, SiO2, and Al2O3 have been calculated and tabulations are provided for primary electron energies lower than 10 keV. By using the tabulated cross-sections, a Monte-Carlo simulation is utilized to obtain the backscattering coefficient in the energy range 1–10 ke

Reducing Hydrogen Permeation through Metals

Metal–hydrogen systems are of great basic and technological interest in connection to the role of hydrogen as a clean energy carrier. Frequently, metal systems are involved in hydrogen purification, storage, and engines making use of this fuel. The presence of hydrogen in a metallic matrix gives rise to modifications of electrical, optical and mechanical properties. Hydrogen accumulation in metals may cause damage to the material by also producing fracture, thus limiting operating lifetime. Reducing the hydrogen permeation is an important task also for the fusion reactors: it is well known, indeed, that tritium is radioactive so that it is very important to be able to confine tritium during the nuclear fusion process. The theoretical study of permeation is thus of fundamental importance to obtain efficient barriers to permeation. Hydrogen trapping sites have a great influence on the hydrogen permeation through a slab sample. The diffusion of the hydrogen in a crystal is generally described by a parabolic partial differential equation with appropriate boundary conditions. The numerical simulation code PHM (Permeation of Hydrogen through Metals), realized for the study of the permeation of hydrogen in presence of trapping sites, is here described and utilized for the analysis of the influence of reversible and irreversible traps on the diffusion of hydrogen in a metal

Hydrogen permeation through a slab sample in the case of high hydrogen concentration

Hydrogen trapping sites have a great influence on the hydrogen permeation through a slab sample. The diffusion of the hydrogen in a crystal is generally governed by a parabolic partial differential equation: a numerical simulation code, realized for the study of the permeation of hydrogen in presence of trapping sites, has been utilized for the analysis of the influence of reversible and irreversible traps on the diffusion of hydrogen in a metal for the case of high (not negligible) hydrogen concentration with boundary conditions which cannot be treated analytically