New Algebraic Formulation of Density Functional Calculation

This article addresses a fundamental problem faced by the ab initio community: the lack of an effective formalism for the rapid exploration and exchange of new methods. To rectify this, we introduce a novel, basis-set independent, matrix-based formulation of generalized density functional theories which reduces the development, implementation, and dissemination of new ab initio techniques to the derivation and transcription of a few lines of algebra. This new framework enables us to concisely demystify the inner workings of fully functional, highly efficient modern ab initio codes and to give complete instructions for the construction of such for calculations employing arbitrary basis sets. Within this framework, we also discuss in full detail a variety of leading-edge ab initio techniques, minimization algorithms, and highly efficient computational kernels for use with scalar as well as shared and distributed-memory supercomputer architectures

Effect of frictional boundary conditions and percentage area reduction on the extrusion pressure of Aluminum AA6063 alloy using FE analysis modelling

© 2020 by the authors; licensee Growing Science, Canada. This is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC-BY) license (http://creativecommons.org/licenses/by/4.0/).Finite Element Analysis was carried out to describe the effect of frictional boundary conditions and percentage reduction on deformation modelling (forward extrusion) of Aluminum AA6063 alloy. Curved die profiles of regular polygons (square, hexagonal, heptagonal, and octagonal) were designed using MATLAB R2009b and Autodesk Inventor 2013 to generate the coordinate and thesolid CAD model of the die profile respectively form a circular billet. The numerical analysis was performed using DeformTM-3D commercial package with frictional boundary conditions of 0.38 and 0.75 representing the wet and dry condition and varying the percentage reduction of 50%, 70%, and 90%. The results of the temperature distribution, effective stress, effective strain, andstrain rate were reported. As the percentage area reduction increases, the extrusion pressure also increases with an increasing frictional condition, and die length. Also, extrusion pressure decreases when the side of the polygon increases from square-shaped section follow by hexagonal shaped-section and least in octagonal shaped-section for both friction factors and percentage areareductions. For a given percentage reduction and cross-sectional area, there is no distinct difference between the predictive loads for the shaped-polygons. When the result of this analysis is compared with the experimental results from the literature, it is evident that DeformTM-3D is an effective tool for finite element analysis of non-isothermal deformation processes.Peer reviewedFinal Published versio

The effect of phase inversion promoters on the structure and performance of polyetherimide hollow fiber membrane using in gas-liquid contacting process

Low molecular weight organic compounds were added to the spinning dope as phase inversion promoters and their effects on the structure of polyetherimide (PEI) hollow fibers as well as their performance as membrane contactor were investigated. Water, methanol, ethanol, glycerol and acetic acid were added individually to the solvent NMP to prepare a dope containing 15 wt% PEI, 4 wt% additive, 81 wt% NMP and hollow fiber membranes were fabricated via wet spinning method.The solution containing water as the additive had the lowest thermodynamic stability and highest viscosity, which yielded hollow fiber with a thin skin layer of high porosity and a sublayer with sponge-like structure. The four other polymer solutions were more stable thermodynamically and less viscous. Fast solvent/coagulant exchange yielded thick skin layers of lower porosity and sublayers of finger-like macrovoids.Among all fabricated follow fibers, adding methanol resulted in the highest absorption flux, which was ascribed to its high porosity and low tortuosity

Collider Effects of Unparticle Interactions in Multiphoton Signals

A new model of physics, with a hidden conformal sector which manifests itself as an unparticle coupling to Standard Model particles effectively through higher dimensional operators, predicts strong collider signals due to unparticle self-interactions. We perform a complete analysis of the most spectacular of these signals at the hadron collider, pp -> 4photon and pp ->2photon,2gluon. These processes can go through the three-point unparticle self interactions as well as through some s and t channel diagrams with one and/or two unparticle exchanges. We study the contributions of individual diagrams classified with respect to the number of unparticle exchanges and discuss their effect on the cross sections at the Tevatron and the LHC. We also restrict the Tevatron bound on the unknown coefficient of the three-point unparticle correlator. With the availability of data from Tevatron, and the advent of the data emerging from the LHC, these interactions can provide a clear and strong indication of unparticle physics and distinguish this model from other beyond the standard model scenarios.Comment: 28 pages, 16 figure

Inborn Errors of Metabolism in the Era of Untargeted Metabolomics and Lipidomics.

Inborn errors of metabolism (IEMs) are a group of inherited diseases with variable incidences. IEMs are caused by disrupting enzyme activities in specific metabolic pathways by genetic mutations, either directly or indirectly by cofactor deficiencies, causing altered levels of compounds associated with these pathways. While IEMs may present with multiple overlapping symptoms and metabolites, early and accurate diagnosis of IEMs is critical for the long-term health of affected subjects. The prevalence of IEMs differs between countries, likely because different IEM classifications and IEM screening methods are used. Currently, newborn screening programs exclusively use targeted metabolic assays that focus on limited panels of compounds for selected IEM diseases. Such targeted approaches face the problem of false negative and false positive diagnoses that could be overcome if metabolic screening adopted analyses of a broader range of analytes. Hence, we here review the prospects of using untargeted metabolomics for IEM screening. Untargeted metabolomics and lipidomics do not rely on predefined target lists and can detect as many metabolites as possible in a sample, allowing to screen for many metabolic pathways simultaneously. Examples are given for nontargeted analyses of IEMs, and prospects and limitations of different metabolomics methods are discussed. We conclude that dedicated studies are needed to compare accuracy and robustness of targeted and untargeted methods with respect to widening the scope of IEM diagnostics

Experimental and numerical prediction of extrusion load at different lubricating conditions of aluminium 6063 alloy in backward cup extrusion

In the present research work using a backward cup extrusion (BCE) die profile, different lubricating conditions on aluminum alloy AA6063 have been experimentally and numerically investigated to predict the extrusion load. It was obvious that due to an increase in applications of the extrusion process, many researchers have worked on the extrusion process using different methods to achieve their aims. This experiment was conducted with three different lubricants namely: Castor oil, Palm Oil and tropical coconut oil; as well as without lubricants. Different lubricating conditions were employed of varying strain rates ranges from 1.5×10-3s-1, 2.0×10-3s-1, 2.5×10-3s-1, and 3.0×10-3s-1; Numerical analysis and simulation for dry and lubricated conditions during extrusion load were also performed using DEFORM 3D software. The results show that prediction extrusion load increases with increasing strain rates. The maximum extrusion load was found to be higher for extrusion without lubricants. In all cases of strain rate, palm oil showed a lower extrusion load compared to the other lubricants. Castor oil indicated the highest extrusion load when the experiment was carried out using lubrication. There was a consistent agreement between the result gotten from the experiment and simulation results of the extrusion load-strike curve.Peer reviewedFinal Published versio

Synthesis and characterization of silver nanoarticles from extract of Eucalyptus citriodora

The primary motivation for the study to develop simple eco-friendly green synthesis of silver nanoparticles using leaf extract of Eucalyptus citriodora as reducing and capping agent. The green synthesis process was quite fast and silver nanoparticles were formed within 0.5 h. The synthesis of the particles was observed by UV-visible spectroscopy by noting increase in absorbance. Characterization of the particles was carried out by X-ray diffraction, FTIR and electron microscopy. The developed nanoparticles demonstrated that E. citriodora is good source of reducing agents. UV-visible absorption spectra of the reaction medium containing silver nanoparticles showed maximum absorbance at 460 nm. FTIR analysis confirmed reduction of Ag+ to Ag0 atom in silver nanoparticles. The XRD pattern revealed the crystalline structure of silver nanoparticles. The SEM analysis showed the size and shape of the nanoparticles. The method being green, fast, easy and cost effective can be recommended for large scale production of AgNPs for their use in food, medicine and materials

Towards Learner Centredness in Higher Education: Exploring English Language Classrooms in the UAE.

This thesis presents an exploration into the manifestations of pedagogy intended to be learner centred and the effect of such pedagogy on learning and learners’ in English Language Teaching (ELT) classrooms, at a University in the UAE. As an insider researcher using a sociocultural perspective, I explored student perceptions in the face of an educational reform: the implementation of learner centred approaches in my own English language classrooms to understand the way students’ construed the social reality of learner centred classrooms. Foregrounded by theories of social constructionism, this study uses Alexander’s (2004) principles of Dialogic Teaching that emphasise the communicative tenets of learner centredness through the development of classroom interaction that encourages student voice, engagement, critical thinking and active learning, to analyse the quality, dynamic and content of talk that occurred through various teacher led interventions. Considering learning and development as social processes, the study assumes a poststructuralist stance to understand how discourse shapes one’s sense of self and self-worth. Grounded by these theories, this thesis explored pedagogy that aimed to be learner centred by investigating the way students and teacher used shared talk in ELT Classrooms to extend and develop their learning and by extension their identities. Interpretive data collection methods were used to collect video recordings of lessons, semi-structured interview data as well as written response data over the course of one semester. Using the Nvivo software, transcribed data from the development of shared classroom talk was analyzed to understand how the teacher attempted to implement learner centred instruction and how learners experienced it. Findings indicated that classroom dialogues were of low dialogic quality, consisting of limited, brief exchanges that were teacher fronted. Further, findings also revealed the complexities in implementing dialogic, learner centred practices which reinforce such instruction as being theoretically rich but difficult to apply. While researchers theorize the way learner centred, dialogic instruction needs to occur, the subjective and fluid aspects of learning and learners, who prefer the familiar and resist change, result in manifestations of this instructional approach to appear quite differently in the reality of the classroom context. Despite the low educational value of current classroom talk, the results demonstrated that the development of learner centredness through dialogic instruction has been initiated within ELT Classroom contexts and are in a ‘fledgling’ stage. In recognizing that the analysis of classroom discussions revealed an inherent ‘talk norm’ that was teacher directed and teacher dominant, shared whole class interactions demonstrated attempts by myself as the teacher to model dialogic talk. Two things emerged as a result of data analysis, first that attempts to implement learner centred instruction is made during whole class interactions, however such instruction is not very dialogic in engaging learners with the learning; secondly the potential for such learning to develop further to become more dialogic is apparent through the ‘talk awareness’ that participants demonstrated during the interactional episodes.Education InternationalEsmee Fairbairn FoundationBritish AcademyJoint Information Systems Committee (JISC)Higher Education Funding Council for England (HEFCE)Teaching and Learning Research ProgrammeArts and Humanities Research Council (AHRC)Arts and Humanities Research CouncilBritish Council - ManchesterAlan Turing InstituteCulham St Gabriel's TrustFalmouth College of ArtsNational Centre for Excellence in the Teaching of Mathematics (NCETM)Esmee Fairbairn FoundationQatar National Research FoundationUniversity of MalayaHigher Education Funding Council for England (HEFCE)Higher Education Academy Subject Centre for Geography Earth & Environmental SciencesBritish AcademyRoyal Society (Government)Youth Sport Trus

New Physics of the 30∘30^\circ Partial Dislocation in Silicon Revealed through {\em Ab Initio} Calculation

Based on {\em ab initio} calculation, we propose a new structure for the fundamental excitation of the reconstructed 30$^\circ$ partial dislocation in silicon. This soliton has a rare structure involving a five-fold coordinated atom near the dislocation core. The unique electronic structure of this defect is consistent with the electron spin resonance signature of the hitherto enigmatic thermally stable R center of plastically deformed silicon. We present the first {\em ab initio} determination of the free energy of the soliton, which is also in agreement with the experimental observation. This identification suggests the possibility of an experimental determination of the density of solitons, a key defect in understanding the plastic flow of the material.Comment: 6 pages, 5 postscript figure