A DFT study of structural, dynamical properties and quasiparticle band structure of solid nitromethane

We report a detailed theoretical study of the structural, vibrational, and optical properties of solid nitromethane using first principles density functional calculations. The ground state properties were calculated using a plane wave pseudopotential code with either the local density approximation (LDA), the generalized gradient approximation (GGA), or with a correction to include van derWaals interactions. Our calculated equilibrium lattice parameters and volume using a dispersion correction are found to be in reasonable agreement with the experimental results. Also, our calculations reproduce the experimental trends in the structural properties at high pressure. It was found to be a discontinuity in the bond length, bond angles and also a weaking of hydrogen bond strength in the pressure range from 10 to 12 GPa, picturing the structural transition from phase I to Phase II. Moreover, we predict the elastic constants of solid nitromethane and found that the corresponding bulk modulus is in good agreement with experiments. The calculated elastic constants are showing an order of C11> C22 > C33, indicating that the material is more compressible along the c-axis. We also calculated the zone center vibrational frequencies and discuss the internal and external modes of this material under pressure. From this, we found the softing of lattice modes around 8 to 12 GPa. We have also attempt the quasiparticle band structure of solid nitromethane with the G0W0 approximation and found that nitromethane is an indirect band gap insulator with a value of the band gap of about 7.8 eV with G0W0 approximation. Finally, the optical properties of this material, namely the absorptive and dispersive part of the dielectric function, and the refractive index and absorption spectra are calculated and the contribution of different transition peaks of the absorption spectra are analyzed.Comment: 12 pages, 9 figure

The Pharmabiotic for Phenylketonuria: Development of a Novel Therapeutic

Phenylketonuria, now known as phenylalanine hydroxylase (PAH) deficiency, is a genetic disorder of metabolism affecting approximately one in every 15,000 infants born in the United States. Patients have nonfunctional PAH enzyme secondary to one or more genetic mutations. The enzyme deficit results in destructive supraphysiologic blood phenylalanine levels upon consumption of the essential dietary amino acid phenylalanine. Current standards of care mitigate signs and symptoms of the disorder, but do not approach a cure. The methods for creating a prototype pharmabiotic as an innovative treatment strategy for PAH deficiency are described herein. DNA molecular cloning techniques were utilized to engineer a novel plasmid termed LiLi5, which was subsequently transformed into Lactobacillus helveticus. A cDNA for human PAH was amplified and inserted into a gram-neutral shuttle vector to create LiLi5, the bacterial plasmid which induces the expression of human phenylalanine hydroxylase. The LiLi5 plasmid was confirmed by restriction enzyme digest and sequencing of the cDNA insert. Successful transformation of LiLi5 into Lactobacillus helveticus generated a novel strain of Lactobacillus, which was christened “HELin”. PCR-based detection confirmed the presence of the human PAH cDNA in HELin. Phenylalanine hydroxylase deficiency is a debilitating disorder causing somatic, psychosocial, and financial distress for patients and their families. Current treatment strategies do not adequately address the decreased quality of life experienced by the associated patient population. Lactobacillus helveticus is a GRAS gram-positive bacterial species commonly formulated in commercially marketed probiotics. The novel strain of Lactobacillus expressing human phenylalanine hydroxylase that has been named ‘HELin’ is proposed to be formulated into a pharmabiotic for testing as a new treatment for phenylalanine hydroxylase deficiency. Patent pending

SOCIAL ENTREPRENEURS IN LEBANON: AN EXPLORATORY STUDY OF WOMEN ENTREPRENEURS ENGAGED IN THE PROFESSIONAL INTEGRATION OF LOW-SKILLED WOMEN

In a country like Lebanon, where the participation rate of women in the labor force is low, around 24 % in 2014 [1], women social entrepreneurs try to alleviate this problem by targeting Low-skilled women. Our exploratory study aims to identify the motivations of six women social entrepreneurs. These entrepreneurs perceive that low-skilled women need to be reintegrated into society and suffer from gender discrimination at hiring in Lebanon. They also have personal experience that has sparked their interest in the employment of low-skilled women. Interactions with marginalized women and gender discrimination lived throughout their personal and professional lives are also considered as important motivators. Finally, women social entrepreneurs point out that working for the professional integration of low-skilled women gives them personal satisfaction while taking a limited risk. Our qualitative exploratory study was supplemented by a quantitative study among fifty-seven low-skilled women to ascertain the motivations of the women social entrepreneurs who employ them. The results seem to confirm the majority of motivations reported by social women entrepreneurs especially in term of personal satisfaction

Techniques à membranes appliquées à l'élimination des matières en suspension dans un circuit semi-fermé d'aquaculture

Les piscicultures en circuits semi-fermés sont confrontées au problème de l'élimination permanente des matières en suspension (M.E.S.) et des substances azotées. Les procédés conventionnels utilisés pour retenir les M.E.S. (décantation, hydrocyclones, filtres mécaniques à tambour rotatif, filtration gravitaire) ne donnent par entière satisfaction. Par contre, la filtration sur membranes permet d'arrêter en totalité les particules en suspension et les bactéries.On montre d'abord que les teneurs en M.E.S. et leurs répartitions granulométriques mesurées sur des échantillons prélevés en bassins d'aquaculture varient avec la taille des poissons et l'heure du prélèvement et on met en évidence la présence en nombre important de particules submicroniques.Différents essais de filtration sur membranes sont ensuite présentés :- d'une part, avec des membranes d'ultrafiltration capillaires à peau interne utilisées en potabilisation des eaux : on examine l'influence des paramètres hydrodynamiques (pression transmembranaire, vitesse de recirculation) afin de rechercher les conditions optimales de fonctionnement. Le flux de perméat ne dépasse pas dans le meilleur des cas 100 l.h-1.m-2.- d'autre part, avec des membranes de microfiltration organiques planes en fluorure de polyvinylidène (PVDF) et tubulaires en céramique. Les flux obtenus avec les membranes organiques sont de l'ordre de 250 l.h-1.m-2Dans tous les cas, la rétention des M.E.S. est totale.Cependant l'estimation de l'investissement et des coûts de fonctionnement pour une pisciculture en circuit fermé de taille industrielle conduit à des prix trop élevés pour que l'utilisation des membranes dans ce domaine soit à ce jour économiquement envisageable.A problem confronting semi-closed circuit aquaculture is the need for continuous elimination of suspended matter (SM) and nitrogenous substances. Conventional processes used to retain SM (settling tanks, hydrocyclones, rotating-drum mechanical filters, gravity filtration) are not entirely satisfactory. However, membrane filtration has recently been shown to allow removal of suspended particles and bacteria. The present study evaluates the performance of different ultrafiltration and microfiltration membranes for water processing in a semi-closed aquaculture system. A brief economic analysis of treatment costs is proposed based on the results.The marine aquafarm studied produces about 5 tons of turbot per year with a plant volume of about 100 m3. The water processing line is fitted with a rotating-drum mechanical filter that stops the largest particles and ejects 1 m3 h-1 of loaded water into the surrounding environment. Another 2 m3 h-1 are cleared out by overflowing the pumping pit. These volumes are renewed at a rate of 3% per hour by pumping saltwater from an underground source. Crossflow filtration was performed on rejections from both the mechanical filter and pumping pit overflow. SM contents and granulometric distributions determined by laser diffractometry were found to vary with sample source and withdrawal time, and size of fish in the pens. A comparison of granulometric distributions in volume percent and numerical percent underscores the presence of a great number (> 98 %) of submicron particles.To limit the risk of mechanical-pore fouling due to blockage by particles, organic membranes in the form of internal-skin capillaries (pore diameters of about 10 to 20 nm) were initially employed. These membranes, used in drinking water production, are relatively inexpensive. The experimental device was fitted with an interchangeable volumetric pump (with gears or monoscrew). Adjustable parameters were transmembrane pressure and circulation velocity within the module. Analysis of the influence of these hydrodynamic parameters revealed that pressures higher than 1 bar were unnecessary, as beyond this point permeate flux no longer increased. Optimal flux did not exceed 100 L h-1 m-2 with the gear pump. Replacing the latter with a monoscrew pump improved permeate flux up to 70 %.Tests were also performed with flat microfiltration organic membranes of polyvinylidene fluoride (PVDF) with pore diameters ranging from 0.1 to 8 µm. The flux obtained with these membranes was roughly 250 L h-1 m-2 and presented little variation with varying pore diameter. Comparative tests carried out on tubular membranes showed lower fluxes than those obtained with organic membranes which, considering their much higher cost, makes them less attractive in this context. The use of membranes in aquafarming is without precedent. An economic analysis of the practice was carried out based on financial assessments of processing of surface waters into drinking water, for which outputs to be treated and SM contents were of the same order of magnitude. With operating costs from 0.35 to 0.95 FF per cubic meter of filtered water, expected investment for a fishfarm producing 100 tons of fish a year is currently 3 to 4 times too great to consider economically profitable the use of membranes for water treatment in closed-circuit aquafarming

Correlated Electrons Step-by-Step: Itinerant-to-Localized Transition of Fe Impurities in Free-Electron Metal Hosts

High-resolution photoemission spectroscopy and realistic ab-initio calculations have been employed to analyze the onset and progression of d-sp hybridization in Fe impurities deposited on alkali metal films. The interplay between delocalization, mediated by the free-electron environment, and Coulomb interaction among d-electrons gives rise to complex electronic configurations. The multiplet structure of a single Fe atom evolves and gradually dissolves into a quasiparticle peak near the Fermi level with increasing the host electron density. The effective multi-orbital impurity problem within the exact diagonalization scheme describes the whole range of hybridizations.Comment: 10 pages, 4 figure

Electronic Structure, Magnetism and Superconductivity of Layered Iron Compounds

The layered iron superconductors are discussed using electronic structure calculations. The four families of compounds discovered so far, including Fe(Se,Te) have closely related electronic structures. The Fermi surface consists of disconnected hole and electron cylinders and additional hole sections that depend on the specific material. This places the materials in proximity to itinerant magnetism, both due to the high density of states and due to nesting. Comparison of density functional results and experiment provides strong evidence for itinerant spin fluctuations, which are discussed in relation to superconductivity. It is proposed that the intermediate phase between the structural transition and the SDW transition in the oxy-pnictides is a nematic phase.Comment: Proceedings ISS200