Fundamental limitations in developing computer-aided detection for mammography
While asymptomatic screening with mammography has been proven to reduce breast cancer mortality, radiologists miss cancers when reading screening mammograms. Computer-aided detection (CADe) is being developed to help radiologists avoid overlooking a cancer. In this paper, we describe two overarching issues that limit the current development of CADe schemes. These are the inability to optimize a scheme for clinical impact - current methods only optimize for how well the CADe scheme works in the absence of a radiologist - and the lack of a figure of merit that quantifies the performance efficiency of the CADe scheme. Such a figure of merit could be used to determine how much better performance a CADe scheme could obtain, at least in theory, and which component of the several techniques employed in the CADe scheme is the weakest link.
Atomistic simulations of nanoindentation
Izabela Szlufarska
2006-05-01
Full Text Available Our understanding of mechanics is pushed to its limit when the functionality of devices is controlled at the nanometer scale. A fundamental understanding of nanomechanics is needed to design materials with optimum properties. Atomistic simulations can bring an important insight into nanostructure-property relations and, when combined with experiments, they become a powerful tool to move nanomechanics from basic science to the application area. Nanoindentation is a well-established technique for studying mechanical response. We review recent advances in modeling (atomistic and beyond of nanoindentation and discuss how they have contributed to our current state of knowledge.
Moremen, Robin D.
2010-01-01
The purpose of this article is to document how a course in the fundamentals of sociology encouraged students to rethink negative impressions about people with AIDS. Multimethod, active learning processes were utilized to introduce the sociological imagination, critical thinking, and theory and methods in sociology. The intent was to apply basic…
Pryor, Craig E., E-mail: craig-pryor@uiowa.edu [Department of Physics and Astronomy, University of Iowa, Iowa City, Iowa 52242 (United States); Pistol, M.-E., E-mail: mats-erik.pistol@ftf.lth.se [NanoLund and Solid State Physics, Lund University, P.O. Box 118, 221 00 Lund (Sweden)
2015-12-14
Pseudopotentials, tight-binding models, and k ⋅ p theory have stood for many years as the standard techniques for computing electronic states in crystalline solids. Here, we present the first new method in decades, which we call atomistic k ⋅ p theory. In its usual formulation, k ⋅ p theory has the advantage of depending on parameters that are directly related to experimentally measured quantities, however, it is insensitive to the locations of individual atoms. We construct an atomistic k ⋅ p theory by defining envelope functions on a grid matching the crystal lattice. The model parameters are matrix elements which are obtained from experimental results or ab initio wave functions in a simple way. This is in contrast to the other atomistic approaches in which parameters are fit to reproduce a desired dispersion and are not expressible in terms of fundamental quantities. This fitting is often very difficult. We illustrate our method by constructing a four-band atomistic model for a diamond/zincblende crystal and show that it is equivalent to the sp{sup 3} tight-binding model. We can thus directly derive the parameters in the sp{sup 3} tight-binding model from experimental data. We then take the atomistic limit of the widely used eight-band Kane model and compute the band structures for all III–V semiconductors not containing nitrogen or boron using parameters fit to experimental data. Our new approach extends k ⋅ p theory to problems in which atomistic precision is required, such as impurities, alloys, polytypes, and interfaces. It also provides a new approach to multiscale modeling by allowing continuum and atomistic k ⋅ p models to be combined in the same system.
Pseudopotentials, tight-binding models, and k ⋅ p theory have stood for many years as the standard techniques for computing electronic states in crystalline solids. Here, we present the first new method in decades, which we call atomistic k ⋅ p theory. In its usual formulation, k ⋅ p theory has the advantage of depending on parameters that are directly related to experimentally measured quantities, however, it is insensitive to the locations of individual atoms. We construct an atomistic k ⋅ p theory by defining envelope functions on a grid matching the crystal lattice. The model parameters are matrix elements which are obtained from experimental results or ab initio wave functions in a simple way. This is in contrast to the other atomistic approaches in which parameters are fit to reproduce a desired dispersion and are not expressible in terms of fundamental quantities. This fitting is often very difficult. We illustrate our method by constructing a four-band atomistic model for a diamond/zincblende crystal and show that it is equivalent to the sp3 tight-binding model. We can thus directly derive the parameters in the sp3 tight-binding model from experimental data. We then take the atomistic limit of the widely used eight-band Kane model and compute the band structures for all III–V semiconductors not containing nitrogen or boron using parameters fit to experimental data. Our new approach extends k ⋅ p theory to problems in which atomistic precision is required, such as impurities, alloys, polytypes, and interfaces. It also provides a new approach to multiscale modeling by allowing continuum and atomistic k ⋅ p models to be combined in the same system
... page: //medlineplus.gov/ency/article/000594.htm HIV/AIDS To use the sharing features on this page, ... immunodeficiency virus (HIV) is the virus that causes AIDS. When a person becomes infected with HIV, the ...
Mario, Hirz; Gfrerrer, Anton; Lang, Johann
2013-01-01
The automotive industry faces constant pressure to reduce development costs and time while still increasing vehicle quality. To meet this challenge, engineers and researchers in both science and industry are developing effective strategies and flexible tools by enhancing and further integrating powerful, computer-aided design technology. This book provides a valuable overview of the development tools and methods of today and tomorrow. It is targeted not only towards professional project and design engineers, but also to students and to anyone who is interested in state-of-the-art computer-aided development. The book begins with an overview of automotive development processes and the principles of virtual product development. Focusing on computer-aided design, a comprehensive outline of the fundamentals of geometry representation provides a deeper insight into the mathematical techniques used to describe and model geometrical elements. The book then explores the link between the demands of integrated design pr...
Parallel Atomistic Simulations
HEFFELFINGER,GRANT S.
2000-01-18
Algorithms developed to enable the use of atomistic molecular simulation methods with parallel computers are reviewed. Methods appropriate for bonded as well as non-bonded (and charged) interactions are included. While strategies for obtaining parallel molecular simulations have been developed for the full variety of atomistic simulation methods, molecular dynamics and Monte Carlo have received the most attention. Three main types of parallel molecular dynamics simulations have been developed, the replicated data decomposition, the spatial decomposition, and the force decomposition. For Monte Carlo simulations, parallel algorithms have been developed which can be divided into two categories, those which require a modified Markov chain and those which do not. Parallel algorithms developed for other simulation methods such as Gibbs ensemble Monte Carlo, grand canonical molecular dynamics, and Monte Carlo methods for protein structure determination are also reviewed and issues such as how to measure parallel efficiency, especially in the case of parallel Monte Carlo algorithms with modified Markov chains are discussed.
Atomistic Modeling of the U-Zr System
Atomistic modeling using the BFS method for alloys and ab initio based parameters is proposed for the study of fundamental properties of U-Zr metallic nuclear fuels. Due to its basic atomistic nature and the universal character of the parametrization, the approach can be used for diverse problems such as the interaction between fuel and cladding and temperature gradient fuel constituent redistribution. In the first case, preliminary results for the formation of an interaction layer using large scale simulations are presented. For the second case, a mean field formalism is introduced in order to determine concentration profiles for arbitrary changes in temperature in the radial direction. (author)
Panzarino, Jason F.; Rupert, Timothy J.
2014-03-01
Atomistic simulations have become a powerful tool in materials research due to the extremely fine spatial and temporal resolution provided by such techniques. To understand the fundamental principles that govern material behavior at the atomic scale and directly connect to experimental works, it is necessary to quantify the microstructure of materials simulated with atomistics. Specifically, quantitative tools for identifying crystallites, their crystallographic orientation, and overall sample texture do not currently exist. Here, we develop a post-processing algorithm capable of characterizing such features, while also documenting their evolution during a simulation. In addition, the data is presented in a way that parallels the visualization methods used in traditional experimental techniques. The utility of this algorithm is illustrated by analyzing several types of simulation cells that are commonly found in the atomistic modeling literature but could also be applied to a variety of other atomistic studies that require precise identification and tracking of microstructure.
Robust atomistic calculation of dislocation line tension
Szajewski, B. A.; Pavia, F.; Curtin, W. A.
2015-12-01
The line tension Γ of a dislocation is an important and fundamental property ubiquitous to continuum scale models of metal plasticity. However, the precise value of Γ in a given material has proven difficult to assess, with literature values encompassing a wide range. Here results from a multiscale simulation and robust analysis of the dislocation line tension, for dislocation bow-out between pinning points, are presented for two widely-used interatomic potentials for Al. A central part of the analysis involves an effective Peierls stress applicable to curved dislocation structures that markedly differs from that of perfectly straight dislocations but is required to describe the bow-out both in loading and unloading. The line tensions for the two interatomic potentials are similar and provide robust numerical values for Al. Most importantly, the atomic results show notable differences with singular anisotropic elastic dislocation theory in that (i) the coefficient of the \\text{ln}(L) scaling with dislocation length L differs and (ii) the ratio of screw to edge line tension is smaller than predicted by anisotropic elasticity. These differences are attributed to local dislocation core interactions that remain beyond the scope of elasticity theory. The many differing literature values for Γ are attributed to various approximations and inaccuracies in previous approaches. The results here indicate that continuum line dislocation models, based on elasticity theory and various core-cut-off assumptions, may be fundamentally unable to reproduce full atomistic results, thus hampering the detailed predictive ability of such continuum models.
Numerical tools for atomistic simulations.
Fang, H. (Mississippi State University); Gullett, Philip Michael; Slepoy, Alexander (Sandia National Laboratories, Albuquerque, NM); Horstemeyer, Mark F. (Mississippi State University); Baskes, Michael I. (Los Alamos National Laboratory, Los Alamos, NM); Wagner, Gregory John; Li, Mo (Materials Science and Engineering, Atlanta, GA)
2004-01-01
The final report for a Laboratory Directed Research and Development project entitled 'Parallel Atomistic Computing for Failure Analysis of Micromachines' is presented. In this project, atomistic algorithms for parallel computers were developed to assist in quantification of microstructure-property relations related to weapon micro-components. With these and other serial computing tools, we are performing atomistic simulations of various sizes, geometries, materials, and boundary conditions. These tools provide the capability to handle the different size-scale effects required to predict failure. Nonlocal continuum models have been proposed to address this problem; however, they are phenomenological in nature and are difficult to validate for micro-scale components. Our goal is to separately quantify damage nucleation, growth, and coalescence mechanisms to provide a basis for macro-scale continuum models that will be used for micromachine design. Because micro-component experiments are difficult, a systematic computational study that employs Monte Carlo methods, molecular statics, and molecular dynamics (EAM and MEAM) simulations to compute continuum quantities will provide mechanism-property relations associated with the following parameters: specimen size, number of grains, crystal orientation, strain rates, temperature, defect nearest neighbor distance, void/crack size, chemical state, and stress state. This study will quantify sizescale effects from nanometers to microns in terms of damage progression and thus potentially allow for optimized micro-machine designs that are more reliable and have higher fidelity in terms of strength. In order to accomplish this task, several atomistic methods needed to be developed and evaluated to cover the range of defects, strain rates, temperatures, and sizes that a material may see in micro-machines. Therefore we are providing a complete set of tools for large scale atomistic simulations that include pre
Atomistic Simulations of Nanotube Fracture
Belytschko, T; Schatz, G; Ruoff, R S
2002-01-01
The fracture of carbon nanotubes is studied by atomistic simulations. The fracture behavior is found to be almost independent of the separation energy and to depend primarily on the inflection point in the interatomic potential. The rangle of fracture strians compares well with experimental results, but predicted range of fracture stresses is marketly higher than observed. Various plausible small-scale defects do not suffice to bring the failure stresses into agreement with available experimental results. As in the experiments, the fracture of carbon nanotubes is predicted to be brittle. The results show moderate dependence of fracture strength on chirality.
Atomistic stimulation of defective oxides
Minervini, L
2000-01-01
defect processes. The predominant intrinsic disorder reaction and the mechanism by which excess oxygen is accommodated are established. Furthermore, the most favourable migration mechanism and pathway for oxygen ions is predicted. Chapters 7 and 8 investigate pyrochlore oxides. These materials are candidates for solid oxide fuel cell components and as actinide host phases. Such applications require a detailed understanding of the defect processes. The defect energies, displayed as contour maps, are able to account for structure stability and, given an appropriate partial charge potential model, to accurately determine the oxygen positional parameter. In particular, the dependence of the positional parameter on intrinsic disorder is predicted. It is demonstrated, by radiation damage experiments, that these results are able to predict the radiation performance of pyrochlore oxides. Atomistic simulation calculations based on energy minimization techniques and classical pair potentials are used to study several i...
Local stress and heat flux in atomistic systems involving three-body forces.
Chen, Youping
2006-02-01
Local densities of fundamental physical quantities, including stress and heat flux fields, are formulated for atomistic systems involving three-body forces. The obtained formulas are calculable within an atomistic simulation, in consistent with the conservation equations of thermodynamics of continuum, and can be applied to systems with general two- and three-body interaction forces. It is hoped that this work may correct some misuse of inappropriate formulas of stress and heat flux in the literature, may clarify the definition of site energy of many-body potentials, and may serve as an analytical link between an atomistic model and a continuum theory. Physical meanings of the obtained formulas, their relation with virial theorem and heat theorem, and the applicability are discussed. PMID:16468857
Atomistic Simulation of High-Density Uranium Fuels
Jorge Eduardo Garcés
2011-01-01
Full Text Available We apply an atomistic modeling approach to deal with interfacial phenomena in high-density uranium fuels. The effects of Si, as additive to Al or as U-Mo-particles coating, on the behavior of the Al/U-Mo interface is modeled by using the Bozzolo-Ferrante-Smith (BFS method for alloys. The basic experimental features characterizing the real system are identified, via simulations and atom-by-atom analysis. These include (1 the trend indicating formation of interfacial compounds, (2 much reduced diffusion of Al into U-Mo solid solution due to the high Si concentration, (3 Si depletion in the Al matrix, (4 an unexpected interaction between Mo and Si which inhibits Si diffusion to deeper layers in the U-Mo solid solution, and (5 the minimum amount of Si needed to perform as an effective diffusion barrier. Simulation results related to alternatives to Si dispersed in the Al matrix, such as the use of C coating of U-Mo particles or Zr instead of the Al matrix, are also shown. Recent experimental results confirmed early theoretical proposals, along the lines of the results reported in this work, showing that atomistic computational modeling could become a valuable tool to aid the experimental work in the development of nuclear fuels.
2015-01-01
Diffusion Fundamentals is a peer-reviewed interdisciplinary open-access online journal published as a part of the website Diffusion-Fundamentals.org. It publishes original research articles in the field of diffusion and transport. Main research areas include theory, experiments applications, methods and diffusion-like phenomena. The readers of Diffusion Fundamentals are academic or industrial scientists in all research disciplines. The journal aims at providing a broad forum for their c...
Atomistic modeling of dropwise condensation
Sikarwar, B. S.; Singh, P. L.; Muralidhar, K.; Khandekar, S.
2016-05-01
The basic aim of the atomistic modeling of condensation of water is to determine the size of the stable cluster and connect phenomena occurring at atomic scale to the macroscale. In this paper, a population balance model is described in terms of the rate equations to obtain the number density distribution of the resulting clusters. The residence time is taken to be large enough so that sufficient time is available for all the adatoms existing in vapor-phase to loose their latent heat and get condensed. The simulation assumes clusters of a given size to be formed from clusters of smaller sizes, but not by the disintegration of the larger clusters. The largest stable cluster size in the number density distribution is taken to be representative of the minimum drop radius formed in a dropwise condensation process. A numerical confirmation of this result against predictions based on a thermodynamic model has been obtained. Results show that the number density distribution is sensitive to the surface diffusion coefficient and the rate of vapor flux impinging on the substrate. The minimum drop radius increases with the diffusion coefficient and the impinging vapor flux; however, the dependence is weak. The minimum drop radius predicted from thermodynamic considerations matches the prediction of the cluster model, though the former does not take into account the effect of the surface properties on the nucleation phenomena. For a chemically passive surface, the diffusion coefficient and the residence time are dependent on the surface texture via the coefficient of friction. Thus, physical texturing provides a means of changing, within limits, the minimum drop radius. The study reveals that surface texturing at the scale of the minimum drop radius does not provide controllability of the macro-scale dropwise condensation at large timescales when a dynamic steady-state is reached.
Smith, Peter
2013-01-01
Written for the piping engineer and designer in the field, this two-part series helps to fill a void in piping literature,since the Rip Weaver books of the '90s were taken out of print at the advent of the Computer Aid Design(CAD) era. Technology may have changed, however the fundamentals of piping rules still apply in the digitalrepresentation of process piping systems. The Fundamentals of Piping Design is an introduction to the designof piping systems, various processes and the layout of pipe work connecting the major items of equipment forthe new hire, the engineering student and the vetera
Atomistic computer simulations a practical guide
Brazdova, Veronika
2013-01-01
Many books explain the theory of atomistic computer simulations; this book teaches you how to run them This introductory ""how to"" title enables readers to understand, plan, run, and analyze their own independent atomistic simulations, and decide which method to use and which questions to ask in their research project. It is written in a clear and precise language, focusing on a thorough understanding of the concepts behind the equations and how these are used in the simulations. As a result, readers will learn how to design the computational model and which parameters o
Atomistic simulations for multiscale modeling in bcc metal
Belak, J.; Moriarty, J.A.; Soderlind, P.; Xu, W.; Yang, L.H.; Zhu
1998-09-25
Quantum-based atomistic simulations are being used to study fundamental deformation and defect properties relevant to the multiscale modeling of plasticity in bcc metals at both ambient and extreme conditions. Ab initio electronic-structure calculations on the elastic and ideal-strength properties of Ta and Mo help constrain and validate many-body interatomic potentials used to study grain boundaries and dislocations. The predicted C(capital Sigma)5 (310)[100] grain boundary structure for Mo has recently been confirmed in HREM measurements. The core structure, (small gamma) surfaces, Peierls stress, and kink-pair formation energies associated with the motion of a/2(111) screw dislocations in Ta and Mo have also been calculated. Dislocation mobility and dislocation junction formation and breaking are currently under investigation.
Atomistic Processes of Catalyst Degradation
None
2004-11-27
The purpose of this cooperative research and development agreement (CRADA) between Sasol North America, Inc., and the oak Ridge National Laboratory (ORNL) was to improve the stability of alumina-based industrial catalysts through the combination of aberration-corrected scanning transmission electron microscopy (STEM) at ORNL and innovative sample preparation techniques at Sasol. Outstanding progress has been made in task 1, 'Atomistic processes of La stabilization'. STEM investigations provided structural information with single-atom precision, showing the lattice location of La dopant atoms, thus enabling first-principles calculations of binding energies, which were performed in collaboration with Vanderbilt University. The stabilization mechanism turns out to be entirely due to a particularly strong binding energy of the La tom to the {gamma}-alumina surface. The large size of the La atom precludes incorporation of La into the bulk alumina and also strains the surface, thus preventing any clustering of La atoms. Thus highly disperse distribution is achieved and confirmed by STEM images. la also affects relative stability of the exposed surfaces of {gamma}-alumina, making the 100 surface more stable for the doped case, unlike the 110 surface for pure {gamma}-alumina. From the first-principles calculations, they can estimate the increase in transition temperature for the 3% loading of La used commercially, and it is in excellent agreement with experiment. This task was further pursued aiming to generate useable recommendations for the optimization of the preparation techniques for La-doped aluminas. The effort was primarily concentrated on the connection between the boehmitre-{gamma}-Al{sub 2}O{sub 3} phase transition (i.e. catalyst preparation) and the resulting dispersion of La on the {gamma}-Al{sub 2}O{sub 3} surface. It was determined that the La distribution on boehmite was non-uniform and different from that on the {gamma}-Al{sub 2}O{sub 3} and thus
Recent events show the need for constant attention on the operator fundamentals, in the commercial nuclear industry. The first report about decline in the application of operator fundamentals during plant operational activities and transient situations was issued in July 2005. Analyses of the events recorded during 18 month period between 2010 and 2011 show similar causes and contributors like it was before July 2005. Due to that fact, the WANO issued SOER 2013-1 Operator Fundamentals Weaknesses with proposed suggestions how to analyse area of operator fundamentals and gives recommendations for effective and sustainable corrective actions. Operator fundamentals are the essential knowledge, skills, behaviours, and practices that operating crews need to apply to operate the plant effectively. These fundamentals are as follows: · Monitoring plant indications and conditions closely · Controlling plant evolutions precisely · Operating the plant with a conservative bias · Working effectively as a team · Having a solid understanding of plant design, engineering principles, and sciences. NEK analysed area of operator fundamentals and verified how consistently the basic principles in the plant control are followed in practice. Some opportunities for improvement were recognized for the training area, operational procedures format improvement and improvement in process of preparation of the planned activities during power operation or during plant shutdown. Among other measures, stability in operation with a sufficient safety margin can be achieved only through continuous monitoring of the operational practice and by constant highlighting of the operational standards. (author)
Singh, Harjit
2011-01-01
""Radiology Fundamentals"" is a concise introduction to the dynamic field of radiology for medical students, non-radiology house staff, physician assistants, nurse practitioners, radiology assistants, and other allied health professionals. The goal of the book is to provide readers with general examples and brief discussions of basic radiographic principles and to serve as a curriculum guide, supplementing a radiology education and providing a solid foundation for further learning. Introductory chapters provide readers with the fundamental scientific concepts underlying the medical use of imag
Theoretical modeling of the PEMFC catalyst layer: A review of atomistic methods
This article reviews recent progress in the catalyst layer modeling of polymer electrolyte membrane fuel cells. Theoretical modeling is important to understand the basic chemical, and physical phenomena at the atomistic level in materials and relating these fundamentals to the properties and performance of the catalyst layer. Two fundamentally important theoretical methods have been chosen to represent atomistic models, namely density functional theory (DFT) and classical molecular dynamics. In addition, some reactive force field models are highlighted, and the mathematical framework is sufficiently described. The literature review includes important contributions that help to understand the oxygen reduction reaction including gas-phase reaction trends, and the solvation effects are also presented. Moreover, the electric field effect is discussed along with the recently established double reference method in the DFT framework. Using two atomistic simulations based on different axiomatic theories, the production of current density in the molecular junctions is considered with respect to voltage, elucidating applications to simple systems. The models of water transportation via polymer electrolyte membrane, as well as the catalyst and support oxidation are described. Epoxidized carbon support, oxidizable metal-oxide support and electron localization function analysis have provided insights for improving catalyst support material and enable characterization of the bonding between the catalyst and support. Conclusions and future outlook are outlined at the end. Thus the present work enlightens the future of the catalyst modeling towards more realistic models
Atomistic Conversion Reaction Mechanism of WO3 in Secondary Ion Batteries of Li, Na, and Ca.
He, Yang; Gu, Meng; Xiao, Haiyan; Luo, Langli; Shao, Yuyan; Gao, Fei; Du, Yingge; Mao, Scott X; Wang, Chongmin
2016-05-17
Intercalation and conversion are two fundamental chemical processes for battery materials in response to ion insertion. The interplay between these two chemical processes has never been directly seen and understood at atomic scale. Here, using in situ HRTEM, we captured the atomistic conversion reaction processes during Li, Na, Ca insertion into a WO3 single crystal model electrode. An intercalation step prior to conversion is explicitly revealed at atomic scale for the first time for Li, Na, Ca. Nanoscale diffraction and ab initio molecular dynamic simulations revealed that after intercalation, the inserted ion-oxygen bond formation destabilizes the transition-metal framework which gradually shrinks, distorts and finally collapses to an amorphous W and Mx O (M=Li, Na, Ca) composite structure. This study provides a full atomistic picture of the transition from intercalation to conversion, which is of essential importance for both secondary ion batteries and electrochromic devices. PMID:27071488
Atomistic Monte Carlo simulation of lipid membranes
Wüstner, Daniel; Sklenar, Heinz
2014-01-01
molecule, as assessed by calculation of molecular energies and entropies. We also show transition from a crystalline-like to a fluid DPPC bilayer by the CBC local-move MC method, as indicated by the electron density profile, head group orientation, area per lipid, and whole-lipid displacements. We discuss......Biological membranes are complex assemblies of many different molecules of which analysis demands a variety of experimental and computational approaches. In this article, we explain challenges and advantages of atomistic Monte Carlo (MC) simulation of lipid membranes. We provide an introduction...... into the various move sets that are implemented in current MC methods for efficient conformational sampling of lipids and other molecules. In the second part, we demonstrate for a concrete example, how an atomistic local-move set can be implemented for MC simulations of phospholipid monomers and...
Atomistic spin dynamics and surface magnons
Atomistic spin dynamics simulations have evolved to become a powerful and versatile tool for simulating dynamic properties of magnetic materials. It has a wide range of applications, for instance switching of magnetic states in bulk and nano-magnets, dynamics of topological magnets, such as skyrmions and vortices and domain wall motion. In this review, after a brief summary of the existing investigation tools for the study of magnons, we focus on calculations of spin-wave excitations in low-dimensional magnets and the effect of relativistic and temperature effects in such structures. In general, we find a good agreement between our results and the experimental values. For material specific studies, the atomistic spin dynamics is combined with electronic structure calculations within the density functional theory from which the required parameters are calculated, such as magnetic exchange interactions, magnetocrystalline anisotropy, and Dzyaloshinskii–Moriya vectors. (topical review)
Fundamental enabling issues in nanotechnology :
Floro, Jerrold Anthony; Foiles, Stephen Martin; Hearne, Sean Joseph; Hoyt, Jeffrey John; Seel, Steven Craig; Webb, Edmund Blackburn,; Morales, Alfredo Martin; Zimmerman, Jonathan A.
2007-10-01
To effectively integrate nanotechnology into functional devices, fundamental aspects of material behavior at the nanometer scale must be understood. Stresses generated during thin film growth strongly influence component lifetime and performance; stress has also been proposed as a mechanism for stabilizing supported nanoscale structures. Yet the intrinsic connections between the evolving morphology of supported nanostructures and stress generation are still a matter of debate. This report presents results from a combined experiment and modeling approach to study stress evolution during thin film growth. Fully atomistic simulations are presented predicting stress generation mechanisms and magnitudes during all growth stages, from island nucleation to coalescence and film thickening. Simulations are validated by electrodeposition growth experiments, which establish the dependence of microstructure and growth stresses on process conditions and deposition geometry. Sandia is one of the few facilities with the resources to combine experiments and modeling/theory in this close a fashion. Experiments predicted an ongoing coalescence process that generates signficant tensile stress. Data from deposition experiments also supports the existence of a kinetically limited compressive stress generation mechanism. Atomistic simulations explored island coalescence and deposition onto surfaces intersected by grain boundary structures to permit investigation of stress evolution during later growth stages, e.g. continual island coalescence and adatom incorporation into grain boundaries. The predictive capabilities of simulation permit direct determination of fundamental processes active in stress generation at the nanometer scale while connecting those processes, via new theory, to continuum models for much larger island and film structures. Our combined experiment and simulation results reveal the necessary materials science to tailor stress, and therefore performance, in
Quantum corrections to the `atomistic' MOSFET simulation
Asenov, A.
2000-01-01
In this paper we study the influence of the quantum effects in the inversion layer on the parameter fluctuation in decanano MOSFETs. The quantum mechanical effects are incorporated in our previously published 3D 'atomistic' simulation approach using a full 3D implementation of the density gradient formalism. This results in a consistent, fully 3D, quantum mechanical picture which incorporates the vertical inversion layer quantization, lateral confinement effects associated with the current fi...
Electronic circuits fundamentals & applications
Tooley, Mike
2015-01-01
Electronics explained in one volume, using both theoretical and practical applications.New chapter on Raspberry PiCompanion website contains free electronic tools to aid learning for students and a question bank for lecturersPractical investigations and questions within each chapter help reinforce learning Mike Tooley provides all the information required to get to grips with the fundamentals of electronics, detailing the underpinning knowledge necessary to appreciate the operation of a wide range of electronic circuits, including amplifiers, logic circuits, power supplies and oscillators. The
Redmond, W H
2001-01-01
This chapter outlines current marketing practice from a managerial perspective. The role of marketing within an organization is discussed in relation to efficiency and adaptation to changing environments. Fundamental terms and concepts are presented in an applied context. The implementation of marketing plans is organized around the four P's of marketing: product (or service), promotion (including advertising), place of delivery, and pricing. These are the tools with which marketers seek to better serve their clients and form the basis for competing with other organizations. Basic concepts of strategic relationship management are outlined. Lastly, alternate viewpoints on the role of advertising in healthcare markets are examined. PMID:11401791
How fundamental are fundamental constants?
Duff, M. J.
2015-01-01
I argue that the laws of physics should be independent of one's choice of units or measuring apparatus. This is the case if they are framed in terms of dimensionless numbers such as the fine structure constant, ?. For example, the standard model of particle physics has 19 such dimensionless parameters whose values all observers can agree on, irrespective of what clock, rulers or scales? they use to measure them. Dimensional constants, on the other hand, such as ?, c, G, e and k ?, are merely human constructs whose number and values differ from one choice of units to the next. In this sense, only dimensionless constants are 'fundamental'. Similarly, the possible time variation of dimensionless fundamental 'constants' of nature is operationally well defined and a legitimate subject of physical enquiry. By contrast, the time variation of dimensional constants such as ? or ? on which a good many (in my opinion, confusing) papers have been written, is a unit-dependent phenomenon on which different observers might disagree depending on their apparatus. All these confusions disappear if one asks only unit-independent questions. We provide a selection of opposing opinions in the literature and respond accordingly.
How fundamental are fundamental constants?
Duff, M J
2014-01-01
I argue that the laws of physics should be independent of one's choice of units or measuring apparatus. This is the case if they are framed in terms of dimensionless numbers such as the fine structure constant, alpha. For example, the Standard Model of particle physics has 19 such dimensionless parameters whose values all observers can agree on, irrespective of what clock, rulers, scales... they use to measure them. Dimensional constants, on the other hand, such as h, c, G, e, k..., are merely human constructs whose number and values differ from one choice of units to the next. In this sense only dimensionless constants are "fundamental". Similarly, the possible time variation of dimensionless fundamental "constants" of nature is operationally well-defined and a legitimate subject of physical enquiry. By contrast, the time variation of dimensional constants such as c or G on which a good many (in my opinion, confusing) papers have been written, is a unit-dependent phenomenon on which different observers might...
Atomistic simulations of dislocation processes in copper
Vegge, T.; Jacobsen, K.W.
2002-01-01
We discuss atomistic simulations of dislocation processes in copper based on effective medium theory interatomic potentials. Results on screw dislocation structures and processes are reviewed with particular focus on point defect mobilities and processes involving cross slip. For example, the...... stability of screw dislocation dipoles is discussed. We show that the presence of jogs will strongly influence cross slip barriers and dipole stability. We furthermore present some new results on jogged edge dislocations and edge dislocation dipoles. The jogs are found to be extended, and simulations of...
Weaver, B. [American Geophysical Union, Washington, DC (United States)
1994-12-31
This report presents details of the Chapman Conference given on June 6--9, 1994 in Lincoln, New Hampshire. This conference covered the scale of processes involved in coupled hydrogeologic mass transport and a concept of modeling and testing from the atomistic- to the basin- scale. Other topics include; the testing of fundamental atomic level parameterizations in the laboratory and field studies of fluid flow and mass transport and the next generation of hydrogeologic models. Individual papers from this conference are processed separately for the database.
Atomistic modeling of diffusional phasetransformations with elastic strain
Mason, D R; Rudd, R E; Sutton, A P
2003-10-31
Phase transformations in 2xxx series aluminium alloys (Al-Cu-Mg) are investigated with an off-lattice atomistic kinetic Monte Carlo simulation incorporating the effects of strain around misfitting atoms and vacancies. Atomic interactions are modelled by Finnis-Sinclair potentials constructed for these simulations. Vacancy diffusion is modelled by comparing the energies of trial states, where the system is partially relaxed for each trial state. No special requirements are made about the description of atomic interactions, making our approach suitable for more fundamentally based models such as tight binding if sufficient computational resources are available. Only a limited precision is required for the energy of each trial state, determined by the value of kBT. Since the change in the relaxation displacement field caused by a vacancy hop decays as 1/r{sup 3} , it is sufficient to determine the next move by relaxing only those atoms in a sphere of finite radius centred on the moving vacancy. However, once the next move has been selected, the entire system is relaxed. Simulations of the early stages of phase separation in Al-Cu with elastic relaxation show an enhanced rate of clustering compared to those performed on the same system with a rigid lattice.
A Primer on Aids for Health Professionals.
Healy, Ramona M.; Coleman, Ted
1989-01-01
This article provides health educators with a fundamental practical understanding of some of the characteristics of the AIDS virus and its adverse effects on the human body. Symptoms, preventive measures, transmission patterns, and guidelines for AIDS education are discussed. (IAH)
Scalable Atomistic Simulation Algorithms for Materials Research
Aiichiro Nakano
2002-01-01
Full Text Available A suite of scalable atomistic simulation programs has been developed for materials research based on space-time multiresolution algorithms. Design and analysis of parallel algorithms are presented for molecular dynamics (MD simulations and quantum-mechanical (QM calculations based on the density functional theory. Performance tests have been carried out on 1,088-processor Cray T3E and 1,280-processor IBM SP3 computers. The linear-scaling algorithms have enabled 6.44-billion-atom MD and 111,000-atom QM calculations on 1,024 SP3 processors with parallel efficiency well over 90%. production-quality programs also feature wavelet-based computational-space decomposition for adaptive load balancing, spacefilling-curve-based adaptive data compression with user-defined error bound for scalable I/O, and octree-based fast visibility culling for immersive and interactive visualization of massive simulation data.
Beauchamp, Kyle A; Rustenburg, Ariën S; Bayly, Christopher I; Kroenlein, Kenneth; Chodera, John D
2015-01-01
Atomistic molecular simulations are a powerful way to make quantitative predictions, but the accuracy of these predictions depends entirely on the quality of the forcefield employed. While experimental measurements of fundamental physical properties offer a straightforward approach for evaluating forcefield quality, the bulk of this information has been tied up in formats that are not machine-readable. Compiling benchmark datasets of physical properties from non-machine-readable sources require substantial human effort and is prone to accumulation of human errors, hindering the development of reproducible benchmarks of forcefield accuracy. Here, we examine the feasibility of benchmarking atomistic forcefields against the NIST ThermoML data archive of physicochemical measurements, which aggregates thousands of experimental measurements in a portable, machine-readable, self-annotating format. As a proof of concept, we present a detailed benchmark of the generalized Amber small molecule forcefield (GAFF) using t...
Free energy of steps using atomistic simulations
Freitas, Rodrigo; Frolov, Timofey; Asta, Mark
The properties of solid-liquid interfaces are known to play critical roles in solidification processes. Particularly special importance is given to thermodynamic quantities that describe the equilibrium state of these surfaces. For example, on the solid-liquid-vapor heteroepitaxial growth of semiconductor nanowires the crystal nucleation process on the faceted solid-liquid interface is influenced by the solid-liquid and vapor-solid interfacial free energies, and also by the free energies of associated steps at these faceted interfaces. Crystal-growth theories and mesoscale simulation methods depend on quantitative information about these properties, which are often poorly characterized from experimental measurements. In this work we propose an extension of the capillary fluctuation method for calculation of the free energy of steps on faceted crystal surfaces. From equilibrium atomistic simulations of steps on (111) surfaces of Copper we computed accurately the step free energy for different step orientations. We show that the step free energy remains finite at all temperature up to the melting point and that the results obtained agree with the more well established method of thermodynamic integration if finite size effects are taken into account. The research of RF and MA at UC Berkeley were supported by the US National Science Foundation (Grant No. DMR-1105409). TF acknowledges support through a postdoctoral fellowship from the Miller Institute for Basic Research in Science.
Atomistic simulations of caloric effects in ferroelectrics
Lisenkov, Sergey; Ponomareva, Inna
2013-03-01
The materials that exhibit large caloric effects have emerged as promising candidates for solid-state refrigeration which is an energy-efficient and environmentally friendly alternative to the conventional refrigeration technology. However, despite recent ground breaking discoveries of giant caloric effects in some materials they appear to remain one of nature's rarities. Here we use atomistic simulations to study electrocaloric and elastocaloric effects in Ba0.5Sr0.5TiO3 and PbTiO3 ferroelectrics. Our study reveals the intrinsic features of such caloric effects in ferroelectrics and their potential to exhibit giant caloric effects. Some of the findings include the coexistence of negative and positive electrocaloric effects in one material and an unusual field-driven transition between them as well as the coexistence of multiple giant caloric effects in Ba0.5Sr0.5TiO3 alloys. These findings could potentially lead to new paradigms for cooling devices. This work is partially supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under award DE-SC0005245.
Atomistic mechanisms of fatigue in nanotwinned metals
We investigate the fatigue behavior of nanotwinned Cu using a combination of molecular statics and molecular dynamics simulations. The presence of nanoscale twins is found to enhance fatigue crack growth resistance. For the twin-free nanocrystalline samples, the fatigue crack propagates by linking the nanovoids that are formed ahead of the crack tip. In the case of the nanotwinned samples, however, it advances as the crack tip alternately blunts and re-sharpens due to dislocation emission and slip. Both detwinning and crack closure are observed in the path of the fatigue crack in nanotwinned samples with a high density of twin boundaries. As the twin number per grain (quantified by the ratio of the mean grain size to the twin boundary spacing d/λ) increases, detwinning increases the dissipated energy of fatigue cracking, leading to enhanced fatigue resistance. The atomistic simulations show that fatigue crack growth in nanotwinned Cu conforms to Paris’ law. In conjunction with the experimental results, we obtain a quantitative estimation of the Paris’ law exponent (∼4.0), which is in agreement with the theoretical predictions from the damage accumulation model
Multi-scale modelling of ions in solution: from atomistic descriptions to chemical engineering
Ions in solution play a fundamental role in many physical, chemical, and biological processes. The PUREX process used in the nuclear industry to the treatment of spent nuclear fuels is considered as an example. For industrial applications these systems are usually described using simple analytical models which are fitted to reproduce the available experimental data. In this work, we propose a multi-scale coarse graining procedure to derive such models from atomistic descriptions. First, parameters for classical force-fields of ions in solution are extracted from ab-initio calculations. Effective (McMillan-Mayer) ion-ion potentials are then derived from radial distribution functions measured in classical molecular dynamics simulations, allowing us to define an implicit solvent model of electrolytes. Finally, perturbation calculations are performed to define the best possible representation for these systems, in terms of charged hard-sphere models. Our final model is analytical and contains no free 'fitting' parameters. It shows good agreement with the exact results obtained from Monte-Carlo simulations for the thermodynamic and structural properties. Development of a similar model for the electrolyte viscosity, from information derived from atomistic descriptions, is also introduced. (author)
A comparison of finite element and atomistic modelling of fracture
Are the cohesive laws of interfaces sufficient for modelling fracture in polycrystals using the cohesive zone model? We examine this question by comparing a fully atomistic simulation of a silicon polycrystal with a finite element simulation with a similar overall geometry. The cohesive laws used in the finite element simulation are measured atomistically. We describe in detail how to convert the output of atomistic grain boundary fracture simulations into the piecewise linear form needed by a cohesive zone model. We discuss the effects of grain boundary microparameters (the choice of section of the interface, the translations of the grains relative to one another and the cutting plane of each lattice orientation) on the cohesive laws and polycrystal fracture. We find that the atomistic simulations fracture at lower levels of external stress, indicating that the initiation of fracture in the atomistic simulations is likely dominated by irregular atomic structures at external faces, internal edges, corners and junctions of grains. Thus, the cohesive properties of interfaces alone are not likely to be sufficient for modelling the fracture of polycrystals using continuum methods
A robust, coupled approach for atomistic-continuum simulation.
Aubry, Sylvie; Webb, Edmund Blackburn, III (Sandia National Laboratories, Albuquerque, NM); Wagner, Gregory John; Klein, Patrick A.; Jones, Reese E.; Zimmerman, Jonathan A.; Bammann, Douglas J.; Hoyt, Jeffrey John (Sandia National Laboratories, Albuquerque, NM); Kimmer, Christopher J.
2004-09-01
This report is a collection of documents written by the group members of the Engineering Sciences Research Foundation (ESRF), Laboratory Directed Research and Development (LDRD) project titled 'A Robust, Coupled Approach to Atomistic-Continuum Simulation'. Presented in this document is the development of a formulation for performing quasistatic, coupled, atomistic-continuum simulation that includes cross terms in the equilibrium equations that arise due to kinematic coupling and corrections used for the calculation of system potential energy to account for continuum elements that overlap regions containing atomic bonds, evaluations of thermo-mechanical continuum quantities calculated within atomistic simulations including measures of stress, temperature and heat flux, calculation used to determine the appropriate spatial and time averaging necessary to enable these atomistically-defined expressions to have the same physical meaning as their continuum counterparts, and a formulation to quantify a continuum 'temperature field', the first step towards constructing a coupled atomistic-continuum approach capable of finite temperature and dynamic analyses.
Arndt, Channing; Jones, Edward Samuel; Tarp, Finn
Controversy over the aggregate impact of foreign aid has focused on reduced form estimates of the aid-growth link. The causal chain, through which aid affects developmental outcomes including growth, has received much less attention. We address this gap by: (i) specifying a structural model of the...... main relationships; (ii) estimating the impact of aid on a range of final and intermediate outcomes; and (iii) quantifying a simplied representation of the full structural form, where aid impacts on growth through key intermediate outcomes. A coherent picture emerges: aid stimulates growth and reduces...
AIDS (acquired immune deficiency syndrome) is caused by HIV (human immunodeficiency virus), and is a syndrome that ... life-threatening illnesses. There is no cure for AIDS, but treatment with antiviral medication can suppress symptoms. ...
... more in both quiet and noisy situations. Hearing aids help people who have hearing loss from damage ... your doctor. There are different kinds of hearing aids. They differ by size, their placement on or ...
... electrical nerve impulses and send them to the auditory nerve, which connects the inner ear to the ... prefer. Cleaning makes a difference in hearing aid comfort. A perfectly comfortable hearing aid can become pretty ...
Tarp, Finn
2008-01-01
Foreign aid has evolved significantly since the Second World War in response to a dramatically changing global political and economic context. This article (a) reviews this process and associated trends in the volume and distribution of foreign aid; (b) reviews the goals, principles and instituti......Foreign aid has evolved significantly since the Second World War in response to a dramatically changing global political and economic context. This article (a) reviews this process and associated trends in the volume and distribution of foreign aid; (b) reviews the goals, principles and...... institutions of the aid system; and (c) discusses whether aid has been effective. While much of the original optimism about the impact of foreign aid needed modification, there is solid evidence that aid has indeed helped further growth and poverty reduction...
An object oriented Python interface for atomistic simulations
Hynninen, T.; Himanen, L.; Parkkinen, V.; Musso, T.; Corander, J.; Foster, A. S.
2016-01-01
Programmable simulation environments allow one to monitor and control calculations efficiently and automatically before, during, and after runtime. Environments directly accessible in a programming environment can be interfaced with powerful external analysis tools and extensions to enhance the functionality of the core program, and by incorporating a flexible object based structure, the environments make building and analysing computational setups intuitive. In this work, we present a classical atomistic force field with an interface written in Python language. The program is an extension for an existing object based atomistic simulation environment.
Atomistic calculation of the thermoelectric properties of Si nanowires
Bejenari, Igor; Kratzer, Peter
2014-01-01
The thermoelectric properties of 1.6 nm-thick Si square nanowires with [100] crystalline orientation are calculated over a wide temperature range from 0 K to 1000 K, taking into account atomistic electron-phonon interaction. In our model, the [010] and [001] facets are passivated by hydrogen and there are Si-Si dimers on the nanowire surface. The electronic structure was calculated by using the sp^3 spin-orbit-coupled atomistic second-nearest-neighbor tight-binding model. The phonon dispersio...
Hierarchical approach to 'atomistic' 3-D MOSFET simulation
Asenov, A.; Brown, A. R.; J. H. Davies; S Saini
1999-01-01
We present a hierarchical approach to the 'atomistic' simulation of aggressively scaled sub-0.1-Î¼m MOSFETs. These devices are so small that their characteristics depend on the precise location of dopant atoms within them, not just on their average density. A full-scale three-dimensional drift-diffusion atomistic simulation approach is first described and used to verify more economical, but restricted, options. To reduce processor time and memory requirements at high drain voltage, we have de...
Calculation and visualization of atomistic mechanical stresses in nanomaterials and biomolecules.
Andrew T Fenley
Full Text Available Many biomolecules have machine-like functions, and accordingly are discussed in terms of mechanical properties like force and motion. However, the concept of stress, a mechanical property that is of fundamental importance in the study of macroscopic mechanics, is not commonly applied in the biomolecular context. We anticipate that microscopical stress analyses of biomolecules and nanomaterials will provide useful mechanistic insights and help guide molecular design. To enable such applications, we have developed Calculator of Atomistic Mechanical Stress (CAMS, an open-source software package for computing atomic resolution stresses from molecular dynamics (MD simulations. The software also enables decomposition of stress into contributions from bonded, nonbonded and Generalized Born potential terms. CAMS reads GROMACS topology and trajectory files, which are easily generated from AMBER files as well; and time-varying stresses may be animated and visualized in the VMD viewer. Here, we review relevant theory and present illustrative applications.
A fully atomistic computer simulation study of cold denaturation of a β-hairpin
Yang, Changwon; Jang, Soonmin; Pak, Youngshang
2014-12-01
Cold denaturation is a fundamental phenomenon in aqueous solutions where the native structure of proteins disrupts on cooling. Understanding this process in molecular details can provide a new insight into the detailed natures of hydrophobic forces governing the stability of proteins in water. We show that the cold-denaturation-like phenomenon can be directly observed at low temperatures using a fully atomistic molecular dynamics simulation method. Using a highly optimized protein force field in conjunction with three different explicit water models, a replica exchange molecular dynamics simulation scheme at constant pressures allows for the computation of the melting profile of an experimentally well-characterized β-hairpin peptide. For all three water models tested, the simulated melting profiles are indicative of possible cold denaturation. From the analysis of simulation ensembles, we find that the most probable cold-denatured structure is structurally compact, with its hydrogen bonds and native hydrophobic packing substantially disrupted.
Hybrid continuum-atomistic approach to model electrokinetics in nanofluidics.
Amani, Ehsan; Movahed, Saeid
2016-06-01
In this study, for the first time, a hybrid continuum-atomistic based model is proposed for electrokinetics, electroosmosis and electrophoresis, through nanochannels. Although continuum based methods are accurate enough to model fluid flow and electric potential in nanofluidics (in dimensions larger than 4 nm), ionic concentration is too low in nanochannels for the continuum assumption to be valid. On the other hand, the non-continuum based approaches are too time-consuming and therefore is limited to simple geometries, in practice. Here, to propose an efficient hybrid continuum-atomistic method of modelling the electrokinetics in nanochannels; the fluid flow and electric potential are computed based on continuum hypothesis coupled with an atomistic Lagrangian approach for the ionic transport. The results of the model are compared to and validated by the results of the molecular dynamics technique for a couple of case studies. Then, the influences of bulk ionic concentration, external electric field, size of nanochannel, and surface electric charge on the electrokinetic flow and ionic mass transfer are investigated, carefully. The hybrid continuum-atomistic method is a promising approach to model more complicated geometries and investigate more details of the electrokinetics in nanofluidics. PMID:27155300
Adaptive resolution simulation of an atomistic protein in MARTINI water
Zavadlav, Julija; Melo, Manuel Nuno; Marrink, Siewert J.; Praprotnik, Matej
2014-01-01
We present an adaptive resolution simulation of protein G in multiscale water. We couple atomistic water around the protein with mesoscopic water, where four water molecules are represented with one coarse-grained bead, farther away. We circumvent the difficulties that arise from coupling to the coa
Bridging the Macroscopic and Atomistic Descriptions of the Electrocaloric Effect
Ponomareva, I.; Lisenkov, S.
2012-04-01
First-principles-based simulations are used to simulate the electrocaloric effect (ECE) in Ba0.5Sr0.5TiO3 alloys. In analogy with experimental studies we simulate the effect directly and indirectly (via the use of Maxwell thermodynamics). Both direct and indirect simulations utilize the same atomistic framework that allows us to compare them in a systematic way and with an atomistic precision for the very first time. Such precise comparison allows us to provide a bridge between the atomistic and macroscopic descriptions of the ECE and identify the factors that may critically compromise or even destroy their equivalence. Our computational data reveal the intrinsic features of ECE in ferroelectrics with multiple ferroelectric transitions and confirm the potential of these materials to exhibit giant electrocaloric response. The coexistence of negative and positive ECE in one material as well as an unusual field-driven transition between them is predicted, explained at an atomistic level, and proposed as a potential way to enhance the electrocaloric efficiency.
Definition and detection of contact in atomistic simulations
Solhjoo, Soheil; Vakis, Antonis I.
2015-01-01
In atomistic simulations, contact depends on the accurate detection of contacting atoms as well as their contact area. While it is common to define contact between atoms based on the so-called ‘contact distance’ where the interatomic potential energy reaches its minimum, this discounts, for example,
Exchange Rates and Fundamentals.
Engel, Charles; West, Kenneth D.
2005-01-01
We show analytically that in a rational expectations present-value model, an asset price manifests near-random walk behavior if fundamentals are I (1) and the factor for discounting future fundamentals is near one. We argue that this result helps explain the well-known puzzle that fundamental variables such as relative money supplies, outputs,…
Derivation of a fundamental object associated with internal symmetry is discussed. The form of the fundamental lagrangian is supposed to be known. The fundamental object is similar to an energy-momentum tensor having external space-time symmetry as a source
... prefer the open-fit hearing aid because their perception of their voice does not sound “plugged up.” ... My voice sounds too loud. The “plugged-up” sensation that causes a hearing aid user’s voice to ...
Richey, Lisa Ann; Ponte, Stefano
A critical account of the rise of celebrity-driven “compassionate consumption” Cofounded by the rock star Bono in 2006, Product RED exemplifies a new trend in celebrity-driven international aid and development, one explicitly linked to commerce, not philanthropy. Brand Aid offers a deeply informed...
Adhesive contact:from atomistic model to continuum model
Fan Kang-Qi; Jia Jian-Yuan; Zhu Ying-Min; Zhang Xiu-Yan
2011-01-01
Two types of Lennard-Jones potential are widely used in modeling adhesive contacts. However, the relationships between the parameters of the two types of Lennard-Jones potential are not well defined. This paper employs a selfconsistent method to derive the Lennard-Jones surface force law from the interatomic Lennard-Jones potential with emphasis on the relationships between the parameters. The effect of using correct parameters in the adhesion models is demonstrated in single sphere-flat contact via continuum models and an atomistic model. Furthermore, the adhesion hysteresis behaviour is investigated, and the S-shaped force-distance relation is revealed by the atomistic model. It shows that the adhesion hysteresis loop is generated by the jump-to-contact and jump-off-contact, which are illustrated by the S-shaped force-distance curve.
Atomistic modeling of carbon Cottrell atmospheres in bcc iron
Atomistic simulations with an EAM interatomic potential were used to evaluate carbon-dislocation binding energies in bcc iron. These binding energies were then used to calculate the occupation probability of interstitial sites in the vicinity of an edge and a screw dislocation. The saturation concentration due to carbon-carbon interactions was also estimated by atomistic simulations in the dislocation core and taken as an upper limit for carbon concentration in a Cottrell atmosphere. We obtained a maximum concentration of 10 ± 1 at.% C at T = 0 K within a radius of 1 nm from the dislocation lines. The spatial carbon distributions around the line defects revealed that the Cottrell atmosphere associated with an edge dislocation is denser than that around a screw dislocation, in contrast with the predictions of the classical model of Cochardt and colleagues. Moreover, the present Cottrell atmosphere model is in reasonable quantitative accord with the three-dimensional atom probe data available in the literature.
Atomistic modelling of radiation effects: Towards dynamics of exciton relaxation
Shluger, A. L.; Gavartin, J. L.; Szymanski, M. A.; Stoneham, A. M.
2000-01-01
This brief review is focused on recent results of atomistic modelling and simulation of exciton related processes in ionic materials. We present an analysis of thermal fluctuations of the electrostatic potential in cubic ionic crystals and their relation to formation of a tail in the electron density of states and localisation of electronic states. Then the possible 'fast' mechanism of formation of F-H pairs in KBr as a result of decomposition of relaxing excitons is discussed. We briefly des...
Atomistic Simulations of Pore Formation and Closure in Lipid Bilayers
Bennett, W. F. Drew; Sapay, Nicolas; Tieleman, D. Peter
2014-01-01
Cellular membranes separate distinct aqueous compartments, but can be breached by transient hydrophilic pores. A large energetic cost prevents pore formation, which is largely dependent on the composition and structure of the lipid bilayer. The softness of bilayers and the disordered structure of pores make their characterization difficult. We use molecular-dynamics simulations with atomistic detail to study the thermodynamics, kinetics, and mechanism of pore formation and closure in DLPC, DM...
Redox reactions with empirical potentials: Atomistic battery discharge simulations
Dapp, Wolf B.; Müser, Martin H.
2013-01-01
Batteries are pivotal components in overcoming some of today's greatest technological challenges. Yet to date there is no self-consistent atomistic description of a complete battery. We take first steps toward modeling of a battery as a whole microscopically. Our focus lies on phenomena occurring at the electrode-electrolyte interface which are not easily studied with other methods. We use the redox split-charge equilibration (redoxSQE) method that assigns a discrete ionization state to each ...
Simulational nanoengineering: Molecular dynamics implementation of an atomistic Stirling engine.
Rapaport, D C
2009-04-01
A nanoscale-sized Stirling engine with an atomistic working fluid has been modeled using molecular dynamics simulation. The design includes heat exchangers based on thermostats, pistons attached to a flywheel under load, and a regenerator. Key aspects of the behavior, including the time-dependent flows, are described. The model is shown to be capable of stable operation while producing net work at a moderate level of efficiency. PMID:19518394
Simulational nanoengineering: Molecular dynamics implementation of an atomistic Stirling engine
Rapaport, D C
2009-01-01
A nanoscale-sized Stirling engine with an atomistic working fluid has been modeled using molecular dynamics simulation. The design includes heat exchangers based on thermostats, pistons attached to a flywheel under load, and a regenerator. Key aspects of the behavior, including the time-dependent flows, are described. The model is shown to be capable of stable operation while producing net work at a moderate level of efficiency.
Structure identification methods for atomistic simulations of crystalline materials
Stukowski, Alexander
2012-01-01
We discuss existing and new computational analysis techniques to classify local atomic arrangements in large-scale atomistic computer simulations of crystalline solids. This article includes a performance comparison of typical analysis algorithms such as Common Neighbor Analysis, Centrosymmetry Analysis, Bond Angle Analysis, Bond Order Analysis, and Voronoi Analysis. In addition we propose a simple extension to the Common Neighbor Analysis method that makes it suitable for multi-phase systems...
Simulational nanoengineering: Molecular dynamics implementation of an atomistic Stirling engine
Rapaport, D. C.
2009-04-01
A nanoscale-sized Stirling engine with an atomistic working fluid has been modeled using molecular dynamics simulation. The design includes heat exchangers based on thermostats, pistons attached to a flywheel under load, and a regenerator. Key aspects of the behavior, including the time-dependent flows, are described. The model is shown to be capable of stable operation while producing net work at a moderate level of efficiency.
Atomistic Determination of Cross-Slip Pathway and Energetics
Rasmussen, Torben; Jacobsen, Karsten Wedel; Leffers, Torben;
1997-01-01
The mechanism for cross slip of a screw dislocation in Cu is determined by atomistic simulations that only presume the initial and final states of the process. The dissociated dislocation constricts in the primary plane and redissociates into the cross-slip plane while still partly in the primary...... dislocation is determined. The breakdown of linear elasticity theory for small splitting widths is studied. [S0031-9007(97)04444-X]....
Impacts of Atomistic Coating on Thermal Conductivity of Germanium Nanowires
Chen, Jie; Zhang, Gang; Li, Baowen
2012-01-01
By using non-equilibrium molecular dynamics simulations, we demonstrated that thermal conductivity of Germanium nanowires can be reduced more than 25% at room temperature by atomistic coating. There is a critical coating thickness beyond which thermal conductivity of the coated nanowire is larger than that of the host nanowire. The diameter dependent critical coating thickness and minimum thermal conductivity are explored. Moreover, we found that interface roughness can induce further reducti...
Islamic fundamentalism in Indonesia
Nagy, Sandra L.
1996-01-01
This is a study of Islamic fundamentalism in Indonesia. Islamic fundamentalism is defined as the return to the foundations and principles of Islam including all movements based on the desire to create a more Islamic society. After describing the practices and beliefs of Islam, this thesis examines the three aspects of universal Islamic fundamentalism: revivalism, resurgence, and radicalism. It analyzes the role of Islam in Indonesia under Dutch colonial rule, an alien Christian imperialist po...
Babu, V
2014-01-01
Fundamentals of Gas Dynamics, Second Edition isa comprehensively updated new edition and now includes a chapter on the gas dynamics of steam. It covers the fundamental concepts and governing equations of different flows, and includes end of chapter exercises based on the practical applications. A number of useful tables on the thermodynamic properties of steam are also included.Fundamentals of Gas Dynamics, Second Edition begins with an introduction to compressible and incompressible flows before covering the fundamentals of one dimensional flows and normal shock wav
... and Food and Drug Administration Staff FDA permits marketing of new laser-based hearing aid with potential ... feeds Follow FDA on Twitter Follow FDA on Facebook View FDA videos on YouTube View FDA photos ...
Ash'arite's atomistic conception of the physical world: A restatement
Atomism plays an important role in the history of human thought. It can be traced back from Democritus atomos in the 500 BC to particle physics and quantum theory in the 21st century. However, as it being rejected and developed in the course of history of science, it still brings the fundamental question that perplexes physicists. It gives the views that the world is eternal; that the laws of nature is immutable and eternal therefore all phenomena can be determined through the laws and that there is no reality behind the quantum world. In this paper, we shall briefly describe all these three views on the nature of the physical world or universe and this include on the nature of matter. Then, we shall explain our stand on those conceptions based on the Ash'arites atomistic conception of the physical world. We hope this paper can shed a light on several fundamental issues in the conception of the universe and gives the proper response to them
Development and assessment of atomistic models for predicting static friction coefficients
Jahangiri, Soran; Heverly-Coulson, Gavin S.; Mosey, Nicholas J.
2016-08-01
The friction coefficient relates friction forces to normal loads and plays a key role in fundamental and applied areas of science and technology. Despite its importance, the relationship between the friction coefficient and the properties of the materials forming a sliding contact is poorly understood. We illustrate how simple relationships regarding the changes in energy that occur during slip can be used to develop a quantitative model relating the friction coefficient to atomic-level features of the contact. The slip event is considered as an activated process and the load dependence of the slip energy barrier is approximated with a Taylor series expansion of the corresponding energies with respect to load. The resulting expression for the load-dependent slip energy barrier is incorporated in the Prandtl-Tomlinson (PT) model and a shear-based model to obtain expressions for friction coefficient. The results indicate that the shear-based model reproduces the static friction coefficients μs obtained from first-principles molecular dynamics simulations more accurately than the PT model. The ability of the model to provide atomistic explanations for differences in μs amongst different contacts is also illustrated. As a whole, the model is able to account for fundamental atomic-level features of μs, explain the differences in μs for different materials based on their properties, and might be also used in guiding the development of contacts with desired values of μs.
Ash'arite's atomistic conception of the physical world: A restatement
Pozi, Firdaus; Mohamed, Faizal; Othman, Mohd Yusof
2013-11-01
Atomism plays an important role in the history of human thought. It can be traced back from Democritus atomos in the 500 BC to particle physics and quantum theory in the 21st century. However, as it being rejected and developed in the course of history of science, it still brings the fundamental question that perplexes physicists. It gives the views that the world is eternal; that the laws of nature is immutable and eternal therefore all phenomena can be determined through the laws and that there is no reality behind the quantum world. In this paper, we shall briefly describe all these three views on the nature of the physical world or universe and this include on the nature of matter. Then, we shall explain our stand on those conceptions based on the Ash'arites atomistic conception of the physical world. We hope this paper can shed a light on several fundamental issues in the conception of the universe and gives the proper response to them.
Ash'arite's atomistic conception of the physical world: A restatement
Pozi, Firdaus; Othman, Mohd Yusof [School of Applied Physics, Faculty of Science and Technology, Universiti Kebangsaan Malaysia, 43600, Bangi, Selangor Darul Ehsan, Malaysia and Institute of Islam Hadhari, Universiti Kebangsaan Malaysia, 43600, Bangi, Selangor Darul Ehsan (Malaysia); Mohamed, Faizal [School of Applied Physics, Faculty of Science and Technology, Universiti Kebangsaan Malaysia, 43600, Bangi, Selangor Darul Ehsan (Malaysia)
2013-11-27
Atomism plays an important role in the history of human thought. It can be traced back from Democritus atomos in the 500 BC to particle physics and quantum theory in the 21{sup st} century. However, as it being rejected and developed in the course of history of science, it still brings the fundamental question that perplexes physicists. It gives the views that the world is eternal; that the laws of nature is immutable and eternal therefore all phenomena can be determined through the laws and that there is no reality behind the quantum world. In this paper, we shall briefly describe all these three views on the nature of the physical world or universe and this include on the nature of matter. Then, we shall explain our stand on those conceptions based on the Ash'arites atomistic conception of the physical world. We hope this paper can shed a light on several fundamental issues in the conception of the universe and gives the proper response to them.
The scientific and cultural role of atomistic
The development of the idea that atoms are the building blocks of matter is presented. This hypothesis began in the Ancient Greece and, independently, in the Ancient India. Arguments are presented that the fact that the atomic theory started in these two regions and not e.g. in Egypt, China or by the Mayas can be linked to their writing. In both Greece and India the alphabet contained letters and not pictograms as used in the three other cultures. The role of Islamic scholars in preserving the knowledge of the ancient atomic theories is presented. In the Middle Ages a significant part of the Greek philosophic treatises have been firstly learned via the Arab translations. It is shown that the atomic concept has not been developed in the Middle Ages. This was because the church found it to be in a disagreement with the Holy Scripture. The start of the modern scientific atomic theory is presented and the role of the established quantitative laws of chemical reactions is discussed. Arguments are presented that the atoms discovered in the nineteenth century did not have the qualities of the atoms proposed by the Ancient Greek philosophers. Contrary to the atoms proposed by the Greeks the former can be decomposed into more fundamental parts. The discussion of the possibility that quarks, leptons and quanta of interactions fields meet the above qualities is presented. (author)
Fluid mechanics fundamentals and applications
Cengel, Yunus
2013-01-01
Cengel and Cimbala's Fluid Mechanics Fundamentals and Applications, communicates directly with tomorrow's engineers in a simple yet precise manner. The text covers the basic principles and equations of fluid mechanics in the context of numerous and diverse real-world engineering examples. The text helps students develop an intuitive understanding of fluid mechanics by emphasizing the physics, using figures, numerous photographs and visual aids to reinforce the physics. The highly visual approach enhances the learning of Fluid mechanics by students. This text distinguishes itself from others by the way the material is presented - in a progressive order from simple to more difficult, building each chapter upon foundations laid down in previous chapters. In this way, even the traditionally challenging aspects of fluid mechanics can be learned effectively. McGraw-Hill is also proud to offer ConnectPlus powered by Maple with the third edition of Cengel/Cimbabla, Fluid Mechanics. This innovative and powerful new sy...
Microwave engineering concepts and fundamentals
Khan, Ahmad Shahid
2014-01-01
Detailing the active and passive aspects of microwaves, Microwave Engineering: Concepts and Fundamentals covers everything from wave propagation to reflection and refraction, guided waves, and transmission lines, providing a comprehensive understanding of the underlying principles at the core of microwave engineering. This encyclopedic text not only encompasses nearly all facets of microwave engineering, but also gives all topics—including microwave generation, measurement, and processing—equal emphasis. Packed with illustrations to aid in comprehension, the book: •Describes the mathematical theory of waveguides and ferrite devices, devoting an entire chapter to the Smith chart and its applications •Discusses different types of microwave components, antennas, tubes, transistors, diodes, and parametric devices •Examines various attributes of cavity resonators, semiconductor and RF/microwave devices, and microwave integrated circuits •Addresses scattering parameters and their properties, as well a...
Wu, C. -J.; Chou, C. -Y.; Han, C. -N.; Chiang, K.-N.
2006-01-01
This paper the utilizes atomistic-continuum mechanics (ACM) to investigate the mechanical properties of single-walled carbon nanotubes (SWCNTs). By establishing a linkage between structural mechanics and molecular mechanics, not only the Young's moduli could be obtained but also the modal analysis could be achieved. In addition, according to atomistic-continuum mechanics and finite element method, an effective atomistic-continuum model is constructed to investigate the above two mechanical pr...
Fundamental physics experiments of merit can be conducted at the proposed intense neutron sources. Areas of interest include: neutron particle properties, neutron wave properties, and fundamental physics utilizing reactor produced γ-rays. Such experiments require intense, full-time utilization of a beam station for periods ranging from several months to a year or more
Otacílio Gomes da Silva Neto
2014-04-01
Full Text Available The history involves diverse types of fundamentalism. This article highlights a variety of ethical fundamentalist thoughts that marked humanity and were challenged by thinkers and intellectuals. The fundamentalism originates in the interpretation of doctrines isolated from their historical context and without room for criticism. As understood in the entry in Voltaire´s Dictionnaire philosophique_(1752, fundamentalism is closely related to fanaticism. The practice of interpreting any one doctrine as containing a single fundamental truth can result in a type of blindness that impedes the ability to observe reality with a critical spirit. Certain modern thinkers generally associate fundamentalism with religion and hold it responsible for great human tragedy._ However, fundamentalism unrelated to religion was also spread and likewise caused insurmountable damage to human life. Fundamentalism is defined in the following terms: philosophical, scientific, totalitarian and economic. In as much as one tries to identify and denounce fundamentalism, it seems that it continues to appear in the course of human relations. Whenever critics stand against determined fanaticisms, others will arise to be denounced._ This discussion might be considered trivial if the current state of affairs did not threaten human life, and if predictions were favorable for the life of our species on this planet.
How fundamental is the fundamental assumption?
Kurbis, Nils
2012-01-01
The fundamental assumption of Dummett’s and Prawitz’ proof-theoretic justification of deduction is that ‘if we have a valid argument for a complex statement, we can construct a valid argument for it which finishes with an application of one of the introduction rules governing its principal operator’. I argue that the assumption is flawed in this general version, but should be restricted, not to apply to arguments in general, but only to proofs. I also argue that Dummett’s and Prawitz’ project...
Schubert, Thomas F
2015-01-01
This book, Electronic Devices and Circuit Application, is the first of four books of a larger work, Fundamentals of Electronics. It is comprised of four chapters describing the basic operation of each of the four fundamental building blocks of modern electronics: operational amplifiers, semiconductor diodes, bipolar junction transistors, and field effect transistors. Attention is focused on the reader obtaining a clear understanding of each of the devices when it is operated in equilibrium. Ideas fundamental to the study of electronic circuits are also developed in the book at a basic level to
... Devices Consumer Products Hearing Aids Types of Hearing Aids Share Tweet Linkedin Pin it More sharing options ... some features for hearing aids? What are hearing aids? Hearing aids are sound-amplifying devices designed to ...
Germanium is the base element in many phase-change materials, i.e. systems that can undergo reversible transformations between their crystalline and amorphous phases. These materials are widely used in current digital electronics and hold great promise for the next generation of non-volatile memory devices. However, the ultra-fast phase transformations required for these applications can be exceedingly complex even for single-component systems, and a full physical understanding of these phenomena is still lacking. In this paper we study the growth of crystalline Ge from amorphous thin films at high temperature using phase-field models informed by atomistic calculations of fundamental material properties. The atomistic calculations capture the full anisotropy of the Ge crystal lattice, which results in orientation dependences for interfacial energies and mobilities. These orientation relations are then exactly recovered by the phase-field model at finite thickness via a novel parametrization strategy based on invariance solutions of the Allen–Cahn equations. By means of this multiscale approach, we study the interplay between nucleation and growth and find that the relation between the mean radius of the crystallized Ge grains and the nucleation rate follows simple Avrami-type scaling laws. We argue that these can be used to cover a wide region of the nucleation rate space, hence facilitating comparison with experiments
Fundamentals of electrochemical science
Oldham, Keith
1993-01-01
Key Features* Deals comprehensively with the basic science of electrochemistry* Treats electrochemistry as a discipline in its own right and not as a branch of physical or analytical chemistry* Provides a thorough and quantitative description of electrochemical fundamentals
Fundamentals of crystallography
2011-01-01
Crystallography is a basic tool for scientists in many diverse disciplines. This text offers a clear description of fundamentals and of modern applications. It supports curricula in crystallography at undergraduate level.
Bonora, L.; Maccaferri, C.; Santos, R. J. Scherer; Tolla, D. D.
2005-01-01
In this letter we show that vacuum string field theory contains exact solutions that can be interpreted as macroscopic fundamental strings. They are formed by a condensate of infinitely many completely space-localized solutions (D0-branes).
Information security fundamentals
Peltier, Thomas R
2013-01-01
Developing an information security program that adheres to the principle of security as a business enabler must be the first step in an enterprise's effort to build an effective security program. Following in the footsteps of its bestselling predecessor, Information Security Fundamentals, Second Edition provides information security professionals with a clear understanding of the fundamentals of security required to address the range of issues they will experience in the field.The book examines the elements of computer security, employee roles and r
Fundamental Equation of Economics
Wayne, James J.
2013-01-01
Recent experience of the great recession of 2008 has renewed one of the oldest debates in economics: whether economics could ever become a scientific discipline like physics. This paper proves that economics is truly a branch of physics by establishing for the first time a fundamental equation of economics (FEOE), which is similar to many fundamental equations governing other subfields of physics, for example, Maxwell’s Equations for electromagnetism. From recently established physics laws of...
Cassandra Christina Rausch
2015-01-01
Citizens worldwide are becoming all too familiar with the accelerated frequency of terrorist attacks in the 21st century, particularly with those involving a religious underpinning. Why, though, have religiously-affiliated acts of terrorism become such a common occurrence? By examining how religious fundamentalism has accelerated and intensified terrorism within the modern world, scholars can focus on determining the “why”. By historically defining terrorism and fundamentalism and then placin...
Fundamentals of structural dynamics
Craig, Roy R
2006-01-01
From theory and fundamentals to the latest advances in computational and experimental modal analysis, this is the definitive, updated reference on structural dynamics.This edition updates Professor Craig's classic introduction to structural dynamics, which has been an invaluable resource for practicing engineers and a textbook for undergraduate and graduate courses in vibrations and/or structural dynamics. Along with comprehensive coverage of structural dynamics fundamentals, finite-element-based computational methods, and dynamic testing methods, this Second Edition includes new and e
Massimo Pigliucci
2006-06-01
Full Text Available The many facets of fundamentalism. There has been much talk about fundamentalism of late. While most people's thought on the topic go to the 9/11 attacks against the United States, or to the ongoing war in Iraq, fundamentalism is affecting science and its relationship to society in a way that may have dire long-term consequences. Of course, religious fundamentalism has always had a history of antagonism with science, and – before the birth of modern science – with philosophy, the age-old vehicle of the human attempt to exercise critical thinking and rationality to solve problems and pursue knowledge. “Fundamentalism” is defined by the Oxford Dictionary of the Social Sciences1 as “A movement that asserts the primacy of religious values in social and political life and calls for a return to a 'fundamental' or pure form of religion.” In its broadest sense, however, fundamentalism is a form of ideological intransigence which is not limited to religion, but includes political positions as well (for example, in the case of some extreme forms of “environmentalism”.
Atomistic simulations of highly conductive molecular transport junctions under realistic conditions
French, William R.
2013-01-01
We report state-of-the-art atomistic simulations combined with high-fidelity conductance calculations to probe structure-conductance relationships in Au-benzenedithiolate (BDT)-Au junctions under elongation. Our results demonstrate that large increases in conductance are associated with the formation of monatomic chains (MACs) of Au atoms directly connected to BDT. An analysis of the electronic structure of the simulated junctions reveals that enhancement in the s-like states in Au MACs causes the increases in conductance. Other structures also result in increased conductance but are too short-lived to be detected in experiment, while MACs remain stable for long simulation times. Examinations of thermally evolved junctions with and without MACs show negligible overlap between conductance histograms, indicating that the increase in conductance is related to this unique structural change and not thermal fluctuation. These results, which provide an excellent explanation for a recently observed anomalous experimental result [Bruot et al., Nat. Nanotechnol., 2012, 7, 35-40], should aid in the development of mechanically responsive molecular electronic devices. © 2013 The Royal Society of Chemistry.
Richey, Lisa Ann; Ponte, Stefano
2011-01-01
activists, scholars and venture capitalists, discusses the pros and cons of changing the world by ‘voting with your dollars’. Lisa Ann Richey and Stefano Ponte (Professor at Roskilde University and Senior Researcher at DIIS respectively), authors of Brand Aid: Shopping Well to Save the World, highlight how...
Whitfield, Lindsay; Fraser, Alastair
2011-01-01
This article presents a new analytical approach to the study of aid negotiations. Building on existing approaches but trying to overcome their limitations, it argues that factors outside of individual negotiations (or the `game' in game-theoretic approaches) significantly affect the preferences of...
Atomistic simulations of jog migration on extended screw dislocations
Vegge, T.; Leffers, T.; Pedersen, O.B.; Jacobsen, K.W.
Effective Medium Theory, The minimum energy path through configuration space and the corresponding transition state energy are obtained using the Nudged Elastic Band path technique. We find very similar migration properties for elementary jogs on the (110){110} octahedral slip systems and the (110){110} non......We have performed large-scale atomistic simulations of the migration of elementary jogs on dissociated screw dislocations in Cu. The local crystalline configurations, transition paths. effective masses. and migration barriers for the jogs are determined using an interatomic potential based on the...
Atomistic simulations of Mg-Cu metallic glasses: Mechanical properties
Bailey, Nicholas; Schiøtz, Jakob; Jacobsen, Karsten Wedel
2004-01-01
The atomistic mechanisms of plastic deformation in amorphous metals are far from being understood. We have derived potential parameters for molecular dynamics simulations of Mg-Cu amorphous alloys using the Effective Medium Theory. We have simulated the formation of alloys by cooling from the melt......, and have used these glassy configurations to carry out simulations of plastic deformation. These involved different compositions, temperatures (including zero), and types of deformation (uniaxial strain/pure shear), and yielded stress-strain curves and values of flow stress. Separate simulations were...
Atomistic simulations of plasma-wall interactions in fusion reactors
Atomistic computer simulations, especially molecular dynamics, but also kinetic Monte Carlo simulations and electronic structure calculations, have proven to be a valuable tool for studying radiation effects in fusion reactor materials. In this paper, I will first review a few cases where these methods have given additional insights into the interaction between a fusion plasma and the first wall of a reactor. Then I will, in the spirit of the workshop theme of 'new directions in plasma-wall interactions' discuss some possible future avenues of research
Yang, Judith C. [University of Pittsburgh
2015-01-09
The purpose of this grant is to develop the multi-scale theoretical methods to describe the nanoscale oxidation of metal thin films, as the PI (Yang) extensive previous experience in the experimental elucidation of the initial stages of Cu oxidation by primarily in situ transmission electron microscopy methods. Through the use and development of computational tools at varying length (and time) scales, from atomistic quantum mechanical calculation, force field mesoscale simulations, to large scale Kinetic Monte Carlo (KMC) modeling, the fundamental underpinings of the initial stages of Cu oxidation have been elucidated. The development of computational modeling tools allows for accelerated materials discovery. The theoretical tools developed from this program impact a wide range of technologies that depend on surface reactions, including corrosion, catalysis, and nanomaterials fabrication.
Dick, Erik
2015-01-01
This book explores the working principles of all kinds of turbomachines. The same theoretical framework is used to analyse the different machine types. Fundamentals are first presented and theoretical concepts are then elaborated for particular machine types, starting with the simplest ones.For each machine type, the author strikes a balance between building basic understanding and exploring knowledge of practical aspects. Readers are invited through challenging exercises to consider how the theory applies to particular cases and how it can be generalised. The book is primarily meant as a course book. It teaches fundamentals and explores applications. It will appeal to senior undergraduate and graduate students in mechanical engineering and to professional engineers seeking to understand the operation of turbomachines. Readers will gain a fundamental understanding of turbomachines. They will also be able to make a reasoned choice of turbomachine for a particular application and to understand its operation...
Atomistically-informed Dislocation Dynamics in fcc Crystals
Martinez, E; Marian, J; Arsenlis, T; Victoria, M; Perlado, J M
2006-09-06
We develop a nodal dislocation dynamics (DD) model to simulate plastic processes in fcc crystals. The model explicitly accounts for all slip systems and Burgers vectors observed in fcc systems, including stacking faults and partial dislocations. We derive simple conservation rules that describe all partial dislocation interactions rigorously and allow us to model and quantify cross-slip processes, the structure and strength of dislocation junctions and the formation of fcc-specific structures such as stacking fault tetrahedra. The DD framework is built upon isotropic non-singular linear elasticity, and supports itself on information transmitted from the atomistic scale. In this fashion, connection between the meso and micro scales is attained self-consistently with core parameters fitted to atomistic data. We perform a series of targeted simulations to demonstrate the capabilities of the model, including dislocation reactions and dissociations and dislocation junction strength. Additionally we map the four-dimensional stress space relevant for cross-slip and relate our findings to the plastic behavior of monocrystalline fcc metals.
Adaptive resolution simulation of an atomistic protein in MARTINI water
We present an adaptive resolution simulation of protein G in multiscale water. We couple atomistic water around the protein with mesoscopic water, where four water molecules are represented with one coarse-grained bead, farther away. We circumvent the difficulties that arise from coupling to the coarse-grained model via a 4-to-1 molecule coarse-grain mapping by using bundled water models, i.e., we restrict the relative movement of water molecules that are mapped to the same coarse-grained bead employing harmonic springs. The water molecules change their resolution from four molecules to one coarse-grained particle and vice versa adaptively on-the-fly. Having performed 15 ns long molecular dynamics simulations, we observe within our error bars no differences between structural (e.g., root-mean-squared deviation and fluctuations of backbone atoms, radius of gyration, the stability of native contacts and secondary structure, and the solvent accessible surface area) and dynamical properties of the protein in the adaptive resolution approach compared to the fully atomistically solvated model. Our multiscale model is compatible with the widely used MARTINI force field and will therefore significantly enhance the scope of biomolecular simulations
Testing continuum concepts for hydrogen embrittlement in metals using atomistics
Hydrogen embrittlement is a pervasive mode of degradation in many metallic systems that can occur via several mechanisms. Here, the competition between dislocation emission and cleavage at a crack tip is evaluated in the presence of H. At this level, embrittlement is predicted when the critical stress intensity required for emission rises above that needed for cleavage, eliminating crack tip plasticity and blunting as toughening mechanisms. Continuum predictions for emission and cleavage are made using computed generalized stacking fault energies and surface energies in a model Ni–H system, and embrittlement is predicted at a critical H concentration. An atomistic model is then used to investigate actual crack tip behavior in the presence of controlled arrays of H atoms around the crack tip. The continuum models are accurate at low H concentrations, below the embrittlement point, but at higher H concentrations the models deviate from the atomistic behavior due to alternative dislocation emission modes. Additional H configurations are investigated to understand controlling features of the emission process. In no cases does crack propagation occur in preference to dislocation emission in geometries where emission is possible, indicating that embrittlement can be more complicated than envisioned by the basic brittle–ductile transition
Modeling the atomistic growth behavior of gold nanoparticles in solution
Turner, C. Heath; Lei, Yu; Bao, Yuping
2016-04-01
The properties of gold nanoparticles strongly depend on their three-dimensional atomic structure, leading to an increased emphasis on controlling and predicting nanoparticle structural evolution during the synthesis process. In order to provide this atomistic-level insight and establish a link to the experimentally-observed growth behavior, a kinetic Monte Carlo simulation (KMC) approach is developed for capturing Au nanoparticle growth characteristics. The advantage of this approach is that, compared to traditional molecular dynamics simulations, the atomistic nanoparticle structural evolution can be tracked on time scales that approach the actual experiments. This has enabled several different comparisons against experimental benchmarks, and it has helped transition the KMC simulations from a hypothetical toy model into a more experimentally-relevant test-bed. The model is initially parameterized by performing a series of automated comparisons of Au nanoparticle growth curves versus the experimental observations, and then the refined model allows for detailed structural analysis of the nanoparticle growth behavior. Although the Au nanoparticles are roughly spherical, the maximum/minimum dimensions deviate from the average by approximately 12.5%, which is consistent with the corresponding experiments. Also, a surface texture analysis highlights the changes in the surface structure as a function of time. While the nanoparticles show similar surface structures throughout the growth process, there can be some significant differences during the initial growth at different synthesis conditions.
Atomistic calculation of the thermoelectric properties of Si nanowires
Bejenari, I.; Kratzer, P.
2014-07-01
The thermoelectric properties of 1.6-nm-thick Si square nanowires with [100] crystalline orientation are calculated over a wide temperature range from 0 K to 1000 K, taking into account atomistic electron-phonon interaction. In our model, the [010] and [001] facets are passivated by hydrogen and there are Si-Si dimers on the nanowire surface. The electronic structure was calculated by using the sp3 spin-orbit-coupled atomistic second-nearest-neighbor tight-binding model. The phonon dispersion was calculated from a valence force field model of the Brenner type. A scheme for calculating electron-phonon matrix elements from a second-nearest-neighbor tight-binding model is presented. Based on Fermi's golden rule, the electron-phonon transition rate was obtained by combining the electron and phonon eigenstates. Both elastic and inelastic scattering processes are taken into consideration. The temperature dependence of transport characteristics was calculated by using a solution of the linearized Boltzmann transport equation obtained by means of the iterative orthomin method. At room temperature, the electron mobility is 195 cm2 V-1 s-1 and increases with temperature, while a figure of merit ZT =0.38 is reached for n-type doping with a concentration of n =1019 cm-3.
A Comparative Study of China's Foreign Aid
Huang Ying
2007-01-01
Chinese development assistance is totally different in nature in comparison with the aid offered by the United States and Japan. The U.S. sees its aid as a form of "mercy" to less-developed countries and gives it with numerous conditions attached. Japan seems to mainly use it to pursue commercial interests. By contrast, Chinese aid is, in essence, cooperation and mutual support between developing countries. This fundamental difference helps to explain why Beijing's aid is so different from that of the Western donors.
Dynamic bonding of metallic nanocontacts: Insights from experiments and atomistic simulations
Fernández, M. A.; Sabater, C.; Dednam, W.; Palacios, J. J.; Calvo, M. R.; Untiedt, C.; Caturla, M. J.
2016-02-01
The conductance across an atomically narrow metallic contact can be measured by using scanning tunneling microscopy. In certain situations, a jump in the conductance is observed right at the point of contact between the tip and the surface, which is known as "jump to contact" (JC). Such behavior provides a way to explore, at a fundamental level, how bonding between metallic atoms occurs dynamically. This phenomenon depends not only on the type of metal but also on the geometry of the two electrodes. For example, while some authors always find JC when approaching two atomically sharp tips of Cu, others find that a smooth transition occurs when approaching a Cu tip to an adatom on a flat surface of Cu. In an attempt to show that all these results are consistent, we make use of atomistic simulations; in particular, classical molecular dynamics together with density functional theory transport calculations to explore a number of possible scenarios. Simulations are performed for two different materials: Cu and Au in a [100] crystal orientation and at a temperature of 4.2 K. These simulations allow us to study the contribution of short- and long-range interactions to the process of bonding between metallic atoms, as well as to compare directly with experimental measurements of conductance, giving a plausible explanation for the different experimental observations. Moreover, we show a correlation between the cohesive energy of the metal, its Young's modulus, and the frequency of occurrence of a jump to contact.
Mohtaramossadat Homayuni
1996-04-01
Full Text Available Tactile aids, which translate sound waves into vibrations that can be felt by the skin, have been used for decades by people with severe/profound hearing loss to enhance speech/language development and improve speechreading.The development of tactile aids dates from the efforts of Goults and his co-workers in the 1920s; Although The power supply was too voluminous and it was difficult to carry specially by children, it was too huge and heavy to be carried outside the laboratories and its application was restricted to the experimental usage. Nowadays great advances have been performed in producing this instrument and its numerous models is available in markets around the world.
Pragmatic electrical engineering fundamentals
Eccles, William
2011-01-01
Pragmatic Electrical Engineering: Fundamentals introduces the fundamentals of the energy-delivery part of electrical systems. It begins with a study of basic electrical circuits and then focuses on electrical power. Three-phase power systems, transformers, induction motors, and magnetics are the major topics.All of the material in the text is illustrated with completely-worked examples to guide the student to a better understanding of the topics. This short lecture book will be of use at any level of engineering, not just electrical. Its goal is to provide the practicing engineer with a practi
Homeschooling and religious fundamentalism
Robert KUNZMAN
2010-10-01
Full Text Available This article considers the relationship between homeschooling and religious fundamentalism by focusing on their intersection in the philosophies and practices of conservative Christian homeschoolers in the United States. Homeschooling provides an ideal educational setting to support several core fundamentalist principles: resistance to contemporary culture; suspicion of institutional authority and professional expertise; parental control and centrality of the family; and interweaving of faith and academics. It is important to recognize, however, that fundamentalism exists on a continuum; conservative religious homeschoolers resist liberal democratic values to varying degrees, and efforts to foster dialogue and accommodation with religious homeschoolers can ultimately helpstrengthen the broader civic fabric.
Antennas fundamentals, design, measurement
Long, Maurice
2009-01-01
This comprehensive revision (3rd Edition) is a senior undergraduate or first-year graduate level textbook on antenna fundamentals, design, performance analysis, and measurements. In addition to its use as a formal course textbook, the book's pragmatic style and emphasis on the fundamentals make it especially useful to engineering professionals who need to grasp the essence of the subject quickly but without being mired in unnecessary detail. This new edition was prepared for a first year graduate course at Southern Polytechnic State University in Georgia. It provides broad coverage of antenna
Aggarwal, Vibha
2009-01-01
Fundamentals of physics is a general introduction designed to present a comprehensive, logical and unified treatment of the fundamentals of physics based on different theories, with applications to a variety of important phenomena. Its clarity and completeness makes the text suitable for self-learning and for self-paced courses. Throughout the text the emphasis is on clarity, rather than formality, the various derivations are explained in detail and wherever possible, the physical interpretations are emphasised. The mathematical treatment is set out in great detail, carrying out the steps whic
Infosec management fundamentals
Dalziel, Henry
2015-01-01
Infosec Management Fundamentals is a concise overview of the Information Security management concepts and techniques, providing a foundational template for both experienced professionals and those new to the industry. This brief volume will also appeal to business executives and managers outside of infosec who want to understand the fundamental concepts of Information Security and how it impacts their business decisions and daily activities. Teaches ISO/IEC 27000 best practices on information security management Discusses risks and controls within the context of an overall information securi
Fundamentals of continuum mechanics
Rudnicki, John W
2014-01-01
A concise introductory course text on continuum mechanics Fundamentals of Continuum Mechanics focuses on the fundamentals of the subject and provides the background for formulation of numerical methods for large deformations and a wide range of material behaviours. It aims to provide the foundations for further study, not just of these subjects, but also the formulations for much more complex material behaviour and their implementation computationally. This book is divided into 5 parts, covering mathematical preliminaries, stress, motion and deformation, balance of mass, momentum and energ
Fundamentals of reactor chemistry
In the Nuclear Engineering School of JAERI, many courses are presented for the people working in and around the nuclear reactors. The curricula of the courses contain also the subject material of chemistry. With reference to the foreign curricula, a plan of educational subject material of chemistry in the Nuclear Engineering School of JAERI was considered, and the fundamental part of reactor chemistry was reviewed in this report. Since the students of the Nuclear Engineering School are not chemists, the knowledge necessary in and around the nuclear reactors was emphasized in order to familiarize the students with the reactor chemistry. The teaching experience of the fundamentals of reactor chemistry is also given. (author)
Homeschooling and Religious Fundamentalism
Kunzman, Robert
2010-01-01
This article considers the relationship between homeschooling and religious fundamentalism by focusing on their intersection in the philosophies and practices of conservative Christian homeschoolers in the United States. Homeschooling provides an ideal educational setting to support several core fundamentalist principles: resistance to…
Homeschooling and religious fundamentalism
KUNZMAN, Robert
2010-01-01
This article considers the relationship between homeschooling and religious fundamentalism by focusing on their intersection in the philosophies and practices of conservative Christian homeschoolers in the United States. Homeschooling provides an ideal educational setting to support several core fundamentalist principles: resistance to contemporary culture; suspicion of institutional authority and professional expertise; parental control and centrality of the family; and interweaving of faith...
Fundamentals of convolutional coding
Johannesson, Rolf
2015-01-01
Fundamentals of Convolutional Coding, Second Edition, regarded as a bible of convolutional coding brings you a clear and comprehensive discussion of the basic principles of this field * Two new chapters on low-density parity-check (LDPC) convolutional codes and iterative coding * Viterbi, BCJR, BEAST, list, and sequential decoding of convolutional codes * Distance properties of convolutional codes * Includes a downloadable solutions manual
Grenoble Fundamental Research Department
A summary of the various activities of the Fundamental Research Institute, Grenoble, France is given. The following fields are covered: Nuclear physics, solid state physics, physical chemistry, biology and advanced techniques. Fore more detailed descriptions readers are referred to scientific literature
Unification of Fundamental Forces
Salam, Abdus; Taylor, Foreword by John C.
2005-10-01
Foreword John C. Taylor; 1. Unification of fundamental forces Abdus Salam; 2. History unfolding: an introduction to the two 1968 lectures by W. Heisenberg and P. A. M. Dirac Abdus Salam; 3. Theory, criticism, and a philosophy Werner Heisenberg; 4. Methods in theoretical physics Paul Adrian Maurice Dirac.
The Fundamental Property Relation.
Martin, Joseph J.
1983-01-01
Discusses a basic equation in thermodynamics (the fundamental property relation), focusing on a logical approach to the development of the relation where effects other than thermal, compression, and exchange of matter with the surroundings are considered. Also demonstrates erroneous treatments of the relation in three well-known textbooks. (JN)
Fundamental Metallurgy of Solidification
Tiedje, Niels
2004-01-01
The text takes the reader through some fundamental aspects of solidification, with focus on understanding the basic physics that govern solidification in casting and welding. It is described how the first solid is formed and which factors affect nucleation. It is described how crystals grow from ...
Division I: Fundamental astronomy
Vondrák, Jan; McCarthy, D.D.; Fukushima, T.; Brzezinski, A.; Burns, J.A.; Defraigne, P.; Evans, D.W.; Kaplan, G.H.; Klioner, S.; Kneževic, Z.; Kumkova, I.I.; Ma, Ch.; Manchester, R.N.; Petite, G.
Cambridge : Cambridge University Press, 2009 - (van der Hucht, K.), s. 1-4 ISBN 978-0-521-85605-8. - (Proceedings of the IAU. IAU Transactions. 27A) Institutional research plan: CEZ:AV0Z10030501 Keywords : fundamental astronomy Subject RIV: BN - Astronomy, Celestial Mechanics, Astrophysics
This study guide provides comments and references for professional soil scientists who are studying for the soil science fundamentals exam needed as the first step for certification. The performance objectives were determined by the Soil Science Society of America's Council of Soil Science Examiners...
Fundamentals of plasma physics
Bittencourt, J A
1986-01-01
A general introduction designed to present a comprehensive, logical and unified treatment of the fundamentals of plasma physics based on statistical kinetic theory. Its clarity and completeness make it suitable for self-learning and self-paced courses. Problems are included.
Neurological Complications of AIDS
... Diversity Find People About NINDS Neurological Complications of AIDS Fact Sheet Feature Federal domestic HIV/AIDS information ... Where can I get more information? What is AIDS? AIDS (acquired immune deficiency syndrome) is a condition ...
Microstructural evolution under high temperature irradiation: fundamental aspects
In view of the impossibility to propose theoretically established scaling laws for extrapolating microstructural evolutions to unknown irradiation conditions, a full modelization of microstructural evolution at the atomistic level cannot be avoided. We briefly review the main models available for describing: defect balance under irradiation, the nucleation of clusters of various types, the development of each of the components of the microstructure, synergistic effects among the latter. Attention is called on the problems which remain to be solved at each step. In particular, the swelling incubation phenomenon is just being studied from the fundamental viewpoint. A table of available relevant observations thereof is given. The existence of dose-rate thresholds accross which microstructural evolution undergoes a qualitative change is stressed. Such thresholds call for a detailed modelization of microstructural evolution in order to propose safe extrapolation techniques
Atomistic simulation of mineral surfaces: Their structure, hydration and growth
In this thesis, we have used atomistic simulation techniques to investigate the surface structure and stability of the biomineral barium sulfate and a number of important iron oxides, namely hematite, magnetite and goethite. We have studied the effect of the molecular adsorption of water on the surface structures and stabilities of all four minerals, and dissociative adsorption of water on the iron oxides. In addition, we have investigated the segregation of foreign ions to the surfaces of barium sulfate. Chapter 1 gives an overview of some previous studies of surfaces, employing both atomistic simulations and electronic structure calculations. Also discussed are some popular experimental analysis techniques used in surface characterisation. Chapter 2 describes the theoretical methods used in atomistic simulations and the mathematical methods used in the calculations, including the evaluation of surface energies. Chapter 3 introduces the potential model and discusses their reliability and transferability between structures. The potential parameters used in chapters 4-7 are given and where possible, compared with experiment. Chapter 4 describes the structures and stabilities of the pure surfaces of barium sulfate, and after the overgrowth of segregation of a layer of impurity ions at the surface. The modified crystal morphologies are discussed. Chapter 5 follows the work in the previous chapter by discussing the effect of the molecular adsorption of water at different coverages on the structure and stabilities of barium sulfate surfaces. The hydrated energies and surface energies are calculated. The second section of chapter 5 investigates structural influences on the growth of barium sulfate. In Chapter 6, the pure surfaces of hematite, magnetite and goethite are described. The surface relaxation are studied and equilibrium crystal morphologies compared with experimental findings. The surface structure of Fe2O3(00.1) under reducing conditions is also investigated
SÜNTER, A.T.; PEKŞEN, Y.
2010-01-01
AIDS was first defined in the United States in 1981. It spreads to nearly all the countries of the world with a great speed and can infect everbody without any differantiation. The infection results in death and there is no cure or vaccine for it, yet. To data given to World Health Organization until July-1994, it is estimated that there are about 1 million patients and about 22 millions HIV positive persons In the world. Sixty percent of HIV positive persons are men and 40% are women. The di...
Material fields in atomistics as pull-backs of spatial distributions
Chandra Admal, Nikhil; Tadmor, Ellad B.
2016-04-01
The various fields defined in continuum mechanics have both a material and a spatial description that are related through the deformation mapping. In contrast, continuum fields defined for atomistic systems using the Irving-Kirkwood or Murdoch-Hardy procedures correspond to a spatial description. It is uncommon to define atomistic fields in the reference configuration due to the lack of a unique definition for the deformation mapping in atomistic systems. In this paper, we construct referential atomistic distributions as pull-backs of the spatial distributions obtained in the Murdoch-Hardy procedure with respect to a postulated deformation mapping that tracks particles. We then show that some of these referential distributions are independent of the choice of the deformation mapping and only depend on the reference and current configuration of particles. Therefore, the fields obtained from these distributions can be calculated without explicitly constructing a deformation map, and by construction they satisfy the balance equations. In particular, we obtain definitions for the first and second atomistic Piola-Kirchhoff stress tensors. We demonstrate the validity of these definitions through a numerical example involving finite deformation of a slab containing a notch under tension. An interesting feature of the atomistic first Piola-Kirchhoff stress tensor is the absence of a kinetic part, which in the atomistic Cauchy stress tensor accounts for thermal fluctuations. We show that this effect is implicitly included in the atomistic first Piola-Kirchhoff stress tensor through the motion of the particles. An open source program to compute the atomistic Cauchy and first Piola-Kirchhoff stress fields called MDStressLab is available online at
Frohlich, Cliff
Choosing an intermediate-level geophysics text is always problematic: What should we teach students after they have had introductory courses in geology, math, and physics, but little else? Fundamentals of Geophysics is aimed specifically at these intermediate-level students, and the author's stated approach is to construct a text “using abundant diagrams, a simplified mathematical treatment, and equations in which the student can follow each derivation step-by-step.” Moreover, for Lowrie, the Earth is round, not flat—the “fundamentals of geophysics” here are the essential properties of our Earth the planet, rather than useful techniques for finding oil and minerals. Thus this book is comparable in both level and approach to C. M. R. Fowler's The Solid Earth (Cambridge University Press, 1990).
Variation of fundamental constants
Flambaum, V V
2006-01-01
We present a review of recent works devoted to the variation of the fine structure constant alpha, strong interaction and fundamental masses. There are some hints for the variation in quasar absorption spectra, Big Bang nucleosynthesis, and Oklo natural nuclear reactor data. A very promising method to search for the variation of the fundamental constants consists in comparison of different atomic clocks. Huge enhancement of the variation effects happens in transition between accidentally degenerate atomic and molecular energy levels. A new idea is to build a ``nuclear'' clock based on the ultraviolet transition between very low excited state and ground state in Thorium nucleus. This may allow to improve sensitivity to the variation up to 10 orders of magnitude! Huge enhancement of the variation effects is also possible in cold atomic and molecular collisions near Feschbach resonance.
2004-01-01
Discussing what is fundamental in a variety of fields, biologist Richard Dawkins, physicist Gerardus 't Hooft, and mathematician Alain Connes spoke to a packed Main Auditorium at CERN 15 October. Dawkins, Professor of the Public Understanding of Science at Oxford University, explained simply the logic behind Darwinian natural selection, and how it would seem to apply anywhere in the universe that had the right conditions. 't Hooft, winner of the 1999 Physics Nobel Prize, outlined some of the main problems in physics today, and said he thinks physics is so fundamental that even alien scientists from another planet would likely come up with the same basic principles, such as relativity and quantum mechanics. Connes, winner of the 1982 Fields Medal (often called the Nobel Prize of Mathematics), explained how physics is different from mathematics, which he described as a "factory for concepts," unfettered by connection to the physical world. On 16 October, anthropologist Sharon Traweek shared anecdotes from her ...
Fundamentals of differential beamforming
Benesty, Jacob; Pan, Chao
2016-01-01
This book provides a systematic study of the fundamental theory and methods of beamforming with differential microphone arrays (DMAs), or differential beamforming in short. It begins with a brief overview of differential beamforming and some popularly used DMA beampatterns such as the dipole, cardioid, hypercardioid, and supercardioid, before providing essential background knowledge on orthogonal functions and orthogonal polynomials, which form the basis of differential beamforming. From a physical perspective, a DMA of a given order is defined as an array that measures the differential acoustic pressure field of that order; such an array has a beampattern in the form of a polynomial whose degree is equal to the DMA order. Therefore, the fundamental and core problem of differential beamforming boils down to the design of beampatterns with orthogonal polynomials. But certain constraints also have to be considered so that the resulting beamformer does not seriously amplify the sensors’ self noise and the mism...
Biomedical engineering fundamentals
Bronzino, Joseph D
2014-01-01
Known as the bible of biomedical engineering, The Biomedical Engineering Handbook, Fourth Edition, sets the standard against which all other references of this nature are measured. As such, it has served as a major resource for both skilled professionals and novices to biomedical engineering.Biomedical Engineering Fundamentals, the first volume of the handbook, presents material from respected scientists with diverse backgrounds in physiological systems, biomechanics, biomaterials, bioelectric phenomena, and neuroengineering. More than three dozen specific topics are examined, including cardia
Fundamentals of queueing theory
Gross, Donald; Thompson, James M; Harris, Carl M
2013-01-01
Praise for the Third Edition ""This is one of the best books available. Its excellent organizational structure allows quick reference to specific models and its clear presentation . . . solidifies the understanding of the concepts being presented.""-IIE Transactions on Operations Engineering Thoroughly revised and expanded to reflect the latest developments in the field, Fundamentals of Queueing Theory, Fourth Edition continues to present the basic statistical principles that are necessary to analyze the probabilistic nature of queues. Rather than pre
Fundamental partial compositeness
Sannino, Francesco; Strumia, Alessandro; Tesi, Andrea; Vigiani, Elena
2016-01-01
We construct renormalizable Standard Model extensions, valid up to the Planck scale, that give a composite Higgs from a new fundamental strong force acting on fermions and scalars. Yukawa interactions of these particles with Standard Model fermions realize the partial compositeness scenario. Successful models exist because gauge quantum numbers of Standard Model fermions admit a minimal enough 'square root'. Furthermore, right-handed SM fermions have an SU(2)$_R$-like structure, yielding a cu...
Fundamentals of radiological protection
The basic processes of living cells which are relevant to an understanding of the interaction of ionizing radiation with man are described. Particular reference is made to cell death, cancer induction and genetic effects. This is the second of a series of reports which present the fundamentals necessary for an understanding of the bases of regulatory criteria such as those recommended by the International Commision on Radiological Protection (ICRP). Others consider basic radiation physics and the biological effects of ionizing radiation. (author)
Semantic Web Services Fundamentals
Heymans, Stijn; Hoffmann, Joerg; Marconi, Annapaola; Phlipps, Joshua; Weber, Ingo
2011-01-01
The research area of Semantic Web Services investigates the annotation of services, typically in a SOA, with a precise mathematical meaning in a formal ontology. These annotations allow a higher degree of automation. The last decade has seen a wide proliferation of such approaches, proposing different ontology languages, and paradigms for employing these in practice. The next chapter gives an overview of these approaches. In the present chapter, we provide an understanding of the fundamental ...
Wollaber, Allan Benton [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
2016-06-16
This is a powerpoint presentation which serves as lecture material for the Parallel Computing summer school. It goes over the fundamentals of the Monte Carlo calculation method. The material is presented according to the following outline: Introduction (background, a simple example: estimating π), Why does this even work? (The Law of Large Numbers, The Central Limit Theorem), How to sample (inverse transform sampling, rejection), and An example from particle transport.
High voltage engineering fundamentals
Kuffel, E; Hammond, P
1984-01-01
Provides a comprehensive treatment of high voltage engineering fundamentals at the introductory and intermediate levels. It covers: techniques used for generation and measurement of high direct, alternating and surge voltages for general application in industrial testing and selected special examples found in basic research; analytical and numerical calculation of electrostatic fields in simple practical insulation system; basic ionisation and decay processes in gases and breakdown mechanisms of gaseous, liquid and solid dielectrics; partial discharges and modern discharge detectors; and over
Davis, A. -C.; Kibble, T. W. B.
2005-01-01
Cosmic strings are linear concentrations of energy that may be formed at phase transitions in the very early universe. At one time they were thought to provide a possible origin for the density inhomogeneities from which galaxies eventually develop, though this idea has been ruled out, primarily by observations of the cosmic microwave background (CMB). Fundamental strings are the supposed building blocks of all matter in superstring theory or its modern version, M-theory. These two concepts w...
Fundamental concepts on energy
The fundamental concepts on energy and the different forms in which it is manifested are presented. Since it is possible to transform energy in a way to other, the laws that govern these transformations are discussed. The energy transformation processes are an essential compound in the capacity humanizes to survive and be developed. The energy use brings important economic aspects, technical and political. Because this, any decision to administer energy system will be key for our future life
Ashtekar, Abhay
2013-01-01
The first three sections of this article contain a broad brush summary of the profound changes in the notion of time in fundamental physics that were brought about by three revolutions: the foundations of mechanics distilled by Newton in his Principia, the discovery of special relativity by Einstein and its reformulation by Minkowski, and, finally, the fusion of geometry and gravity in Einstein's general relativity. The fourth section discusses two aspects of yet another deep revision that wa...
Fundamentals of linear algebra
Dash, Rajani Ballav
2008-01-01
FUNDAMENTALS OF LINEAR ALGEBRA is a comprehensive Text Book, which can be used by students and teachers of All Indian Universities. The Text has easy, understandable form and covers all topics of UGC Curriculum. There are lots of worked out examples which helps the students in solving the problems without anybody's help. The Problem sets have been designed keeping in view of the questions asked in different examinations.
Burov, Alexey
Fundamental science is a hard, long-term human adventure that has required high devotion and social support, especially significant in our epoch of Mega-science. The measure of this devotion and this support expresses the real value of the fundamental science in public opinion. Why does fundamental science have value? What determines its strength and what endangers it? The dominant answer is that the value of science arises out of curiosity and is supported by the technological progress. Is this really a good, astute answer? When trying to attract public support, we talk about the ``mystery of the universe''. Why do these words sound so attractive? What is implied by and what is incompatible with them? More than two centuries ago, Immanuel Kant asserted an inseparable entanglement between ethics and metaphysics. Thus, we may ask: which metaphysics supports the value of scientific cognition, and which does not? Should we continue to neglect the dependence of value of pure science on metaphysics? If not, how can this issue be addressed in the public outreach? Is the public alienated by one or another message coming from the face of science? What does it mean to be politically correct in this sort of discussion?
Atomistic Kinetic Monte Carlo Simulations of Polycrystalline Copper Electrodeposition
Treeratanaphitak, Tanyakarn; Abukhdeir, Nasser Mohieddin
2014-01-01
A high-fidelity kinetic Monte Carlo (KMC) simulation method (T. Treeratanaphitak, M. Pritzker, N. M. Abukhdeir, Electrochim. Acta 121 (2014) 407--414) using the semi-empirical multi-body embedded-atom method (EAM) potential has been extended to model polycrystalline metal electrodeposition. The presented KMC-EAM method enables true three-dimensional atomistic simulations of electrodeposition over experimentally relevant timescales. Simulations using KMC-EAM are performed over a range of overpotentials to predict the effect on deposit texture evolution. Results show strong agreement with past experimental results both with respect to deposition rates on various copper surfaces and roughness-time power law behaviour. It is found that roughness scales with time $\\propto t^\\beta$ where $\\beta=0.62 \\pm 0.12$, which is in good agreement with past experimental results. Furthermore, the simulations provide insights into sub-surface deposit morphologies which are not directly accessible from experimental measurements.
Atomistic simulations of material damping in amorphous silicon nanoresonators
Mukherjee, Sankha; Song, Jun; Vengallatore, Srikar
2016-06-01
Atomistic simulations using molecular dynamics (MD) are emerging as a valuable tool for exploring dissipation and material damping in nanomechanical resonators. In this study, we used isothermal MD to simulate the dynamics of the longitudinal-mode oscillations of an amorphous silicon nanoresonator as a function of frequency (2 GHz–50 GHz) and temperature (15 K–300 K). Damping was characterized by computing the loss tangent with an estimated uncertainty of 7%. The dissipation spectrum displays a sharp peak at 50 K and a broad peak at around 160 K. Damping is a weak function of frequency at room temperature, and the loss tangent has a remarkably high value of ~0.01. In contrast, at low temperatures (15 K), the loss tangent increases monotonically from 4× {{10}-4} to 4× {{10}-3} as the frequency increases from 2 GHz to 50 GHz. The mechanisms of dissipation are discussed.
An experimentally consistent atomistic structural model of silica glass
Empirical potential structure refinement is used to build an atomistic model of silica glass based on neutron scattering data. This model is tested against X-ray diffraction and extended X-ray absorption fine structure (EXAFS) spectroscopy data to establish its local and intermediate range structural veracity. The chemical specificity of the silicon and oxygen K-edge spectroscopic information allows us to confirm that the neutron scattering derived model represents a reasonable representation of the three partial structure factors that are required to characterise this binary glass and subsequently give confidence in the Faber-Ziman and Bhatia-Thornton partial structure factors and pair distribution functions that are extracted from the model
Atomistic simulation of static magnetic properties of bit patterned media
Arbeláez-Echeverri, O. D.; Agudelo-Giraldo, J. D.; Restrepo-Parra, E.
2016-09-01
In this work we present a new design of Co based bit pattern media with out-of-plane uni-axial anisotropy induced by interface effects. Our model features the inclusion of magnetic impurities in the non-magnetic matrix. After the material model was refined during three iterations using Monte Carlo simulations, further simulations were performed using an atomistic integrator of Landau-Lifshitz-Gilbert equation with Langevin dynamics to study the behavior of the system paying special attention to the super-paramagnetic limit. Our model system exhibits three magnetic phase transitions, one due to the magnetically doped matrix material and the weak magnetic interaction between the nano-structures in the system. The different magnetic phases of the system as well as the features of its phase diagram are explained.
Protein displacements under external forces: An atomistic Langevin dynamics approach
Gnandt, David; Utz, Nadine; Blumen, Alexander; Koslowski, Thorsten
2009-02-01
We present a fully atomistic Langevin dynamics approach as a method to simulate biopolymers under external forces. In the harmonic regime, this approach permits the computation of the long-term dynamics using only the eigenvalues and eigenvectors of the Hessian matrix of second derivatives. We apply this scheme to identify polymorphs of model proteins by their mechanical response fingerprint, and we relate the averaged dynamics of proteins to their biological functionality, with the ion channel gramicidin A, a phosphorylase, and neuropeptide Y as examples. In an environment akin to dilute solutions, even small proteins show relaxation times up to 50 ns. Atomically resolved Langevin dynamics computations have been performed for the stretched gramicidin A ion channel.
Effective Transparency: A Test of Atomistic Laser-Cluster Models
Pandit, Rishi; Teague, Thomas; Hartwick, Zachary; Bigaouette, Nicolas; Ramunno, Lora; Ackad, Edward
2016-01-01
The effective transparency of rare-gas clusters, post-interaction with an extreme ultraviolet (XUV) pump pulse, is studied by using an atomistic hybrid quantum-classical molecular dynamics model. We find there is an intensity range in which an XUV probe pulse has no lasting effect on the average charge state of a cluster after being saturated by an XUV pump pulse: the cluster is effectively transparent to the probe pulse. The range of this phenomena increases with the size of the cluster and thus provides an excellent candidate for an experimental test of the effective transparency effect. We present predictions for the clusters at the peak of the laser pulse as well as the experimental time-of-flight signal expected along with trends which can be compared with. Significant deviations from these predictions would provide evidence for enhanced photoionization mechanism(s).
Atomistic modelling of the hydration of CaSO 4
Adam, Craig D.
2003-08-01
Atomistic modelling techniques, using empirical potentials, have been used to simulate a range of structures formed by the hydration of γ-CaSO 4 and described as CaSO 4· nH 2O (0commercial importance and has been subjected to much experimental study. These simulation studies demonstrate significant water-matrix interactions that influence the crystallography of the hydrated phase. The existence of two types of hydration site has been predicted, including one within the Ca 2+coordination sphere. Close correlation between water molecule bonding energy, Ca 2+-O w bond length and unit-cell volume have been established. This shows that as the number of water molecules within the unit cell increases, the bonding energy increases and the unit cell contracts. However around n=0.5, this process reaches a turning point with the incorporation of further waters resulting in reduced binding energy and an expanding unit cell.
Atomistic processes during nanoindentation of amorphous silicon carbide
Atomistic mechanisms of nanoindentation of a-SiC have been studied by molecular dynamics simulations. The load displacement curve exhibits a series of load drops, reflecting the short-range topological order similar to crystalline 3C-SiC. In contrast to 3C-SiC, the load drops are irregularly spaced and less pronounced. The damage is spatially more extended than in 3C-SiC, and it exhibits long-range oscillations consistent with the indenter size. Hardness is ∼60% lower than in 3C-SiC and is in agreement with experiment. The onset of plastic deformation occurs at depth ∼75% lower than in 3C-SiC
Mathematics for natural scientists fundamentals and basics
Kantorovich, Lev
2016-01-01
This book, the first in a two part series, covers a course of mathematics tailored specifically for physics, engineering and chemistry students at the undergraduate level. It is unique in that it begins with logical concepts of mathematics first encountered at A-level and covers them in thorough detail, filling in the gaps in students' knowledge and reasoning. Then the book aids the leap between A-level and university-level mathematics, with complete proofs provided throughout and all complex mathematical concepts and techniques presented in a clear and transparent manner. Numerous examples and problems (with answers) are given for each section and, where appropriate, mathematical concepts are illustrated in a physics context. This text gives an invaluable foundation to students and a comprehensive aid to lecturers. Mathematics for Natural Scientists: Fundamentals and Basics is the first of two volumes. Advanced topics and their applications in physics are covered in the second volume.
An Atomistic Statistically Effective Energy Function for Computational Protein Design.
Topham, Christopher M; Barbe, Sophie; André, Isabelle
2016-08-01
Shortcomings in the definition of effective free-energy surfaces of proteins are recognized to be a major contributory factor responsible for the low success rates of existing automated methods for computational protein design (CPD). The formulation of an atomistic statistically effective energy function (SEEF) suitable for a wide range of CPD applications and its derivation from structural data extracted from protein domains and protein-ligand complexes are described here. The proposed energy function comprises nonlocal atom-based and local residue-based SEEFs, which are coupled using a novel atom connectivity number factor to scale short-range, pairwise, nonbonded atomic interaction energies and a surface-area-dependent cavity energy term. This energy function was used to derive additional SEEFs describing the unfolded-state ensemble of any given residue sequence based on computed average energies for partially or fully solvent-exposed fragments in regions of irregular structure in native proteins. Relative thermal stabilities of 97 T4 bacteriophage lysozyme mutants were predicted from calculated energy differences for folded and unfolded states with an average unsigned error (AUE) of 0.84 kcal mol(-1) when compared to experiment. To demonstrate the utility of the energy function for CPD, further validation was carried out in tests of its capacity to recover cognate protein sequences and to discriminate native and near-native protein folds, loop conformers, and small-molecule ligand binding poses from non-native benchmark decoys. Experimental ligand binding free energies for a diverse set of 80 protein complexes could be predicted with an AUE of 2.4 kcal mol(-1) using an additional energy term to account for the loss in ligand configurational entropy upon binding. The atomistic SEEF is expected to improve the accuracy of residue-based coarse-grained SEEFs currently used in CPD and to extend the range of applications of extant atom-based protein statistical
Experimentally driven atomistic model of 1,2 polybutadiene
We present an efficient method of combining wide angle neutron scattering data with detailed atomistic models, allowing us to perform a quantitative and qualitative mapping of the organisation of the chain conformation in both glass and liquid phases. The structural refinement method presented in this work is based on the exploitation of the intrachain features of the diffraction pattern and its intimate linkage with atomistic models by the use of internal coordinates for bond lengths, valence angles, and torsion rotations. Atomic connectivity is defined through these coordinates that are in turn assigned by pre-defined probability distributions, thus allowing for the models in question to be built stochastically. Incremental variation of these coordinates allows for the construction of models that minimise the differences between the observed and calculated structure factors. We present a series of neutron scattering data of 1,2 polybutadiene at the region 120–400 K. Analysis of the experimental data yields bond lengths for Cî—¸C and C î—» C of 1.54 Å and 1.35 Å, respectively. Valence angles of the backbone were found to be at 112° and the torsion distributions are characterised by five rotational states, a three-fold trans-skew± for the backbone and gauche± for the vinyl group. Rotational states of the vinyl group were found to be equally populated, indicating a largely atactic chan. The two backbone torsion angles exhibit different behaviour with respect to temperature of their trans population, with one of them adopting an almost all trans sequence. Consequently, the resulting configuration leads to a rather persistent chain, something indicated by the value of the characteristic ratio extrapolated from the model. We compare our results with theoretical predictions, computer simulations, RIS models and previously reported experimental results
Fundamentals of radiological protection
A brief review is presented of the early and late effects of ionising radiation on man, with particular emphasis on those aspects of importance in radiological protection. The terminology and dose response curves, are explained. Early effects on cells, tissues and whole organs are discussed. Late somatic effects considered include cancer and life-span shortening. Genetic effects are examined. The review is the third of a series of reports which present the fundamentals necessary for an understanding of the basis of regulatory criteria, such as those of the ICRP. (u.K.)
Ashtekar, Abhay
2013-01-01
The first three sections of this article contain a broad brush summary of the profound changes in the notion of time in fundamental physics that were brought about by three revolutions: the foundations of mechanics distilled by Newton in his Principia, the discovery of special relativity by Einstein and its reformulation by Minkowski, and, finally, the fusion of geometry and gravity in Einstein's general relativity. The fourth section discusses two aspects of yet another deep revision that waits in the wings as we attempt to unify general relativity with quantum physics.
Morris, Carla C
2015-01-01
Fundamentals of Calculus encourages students to use power, quotient, and product rules for solutions as well as stresses the importance of modeling skills. In addition to core integral and differential calculus coverage, the book features finite calculus, which lends itself to modeling and spreadsheets. Specifically, finite calculus is applied to marginal economic analysis, finance, growth, and decay. Includes: Linear Equations and FunctionsThe DerivativeUsing the Derivative Exponential and Logarithmic Functions Techniques of DifferentiationIntegral CalculusIntegration TechniquesFunctions
Information security fundamentals
Blackley, John A; Peltier, Justin
2004-01-01
Effective security rules and procedures do not exist for their own sake-they are put in place to protect critical assets, thereby supporting overall business objectives. Recognizing security as a business enabler is the first step in building a successful program.Information Security Fundamentals allows future security professionals to gain a solid understanding of the foundations of the field and the entire range of issues that practitioners must address. This book enables students to understand the key elements that comprise a successful information security program and eventually apply thes
Fundamentals of engineering electromagnetism
It indicates fundamentals of engineering electromagnetism. It mentions electromagnetic field model of introduction and International system of units and universal constant, Vector analysis with summary and orthogonal coordinate systems, electrostatic field on Coulomb's law and Gauss's law, electrostatic energy and strength, steady state current with Ohm's law and Joule's law and calculation of resistance, crystallite field with Vector's electrostatic potential, Biot-Savart law and application and Magnetic Dipole, time-Savart and Maxwell equation with potential function and Faraday law of electromagnetic induction, plane electromagnetic wave, transmission line, a wave guide and cavity resonator and antenna arrangement.
Fundamentals of microwave photonics
Urick, V J; McKinney , Jason D
2015-01-01
A comprehensive resource to designing andconstructing analog photonic links capable of high RFperformanceFundamentals of Microwave Photonics provides acomprehensive description of analog optical links from basicprinciples to applications. The book is organized into fourparts. The first begins with a historical perspective of microwavephotonics, listing the advantages of fiber optic links anddelineating analog vs. digital links. The second section coversbasic principles associated with microwave photonics in both the RFand optical domains. The third focuses on analog modulationformats-starti
Fundamentals of Project Management
Heagney, Joseph
2011-01-01
With sales of more than 160,000 copies, Fundamentals of Project Management has helped generations of project managers navigate the ins and outs of every aspect of this complex discipline. Using a simple step-by-step approach, the book is the perfect introduction to project management tools, techniques, and concepts. Readers will learn how to: ò Develop a mission statement, vision, goals, and objectives ò Plan the project ò Create the work breakdown structure ò Produce a workable schedule ò Understand earned value analysis ò Manage a project team ò Control and evaluate progress at every stage.
DOE fundamentals handbook: Chemistry
This handbook was developed to assist nuclear facility operating contractors in providing operators, maintenance personnel, and the technical staff with the necessary fundamentals training to ensure a basic understanding of chemistry. This volume contains the following modules: reactor water chemistry (effects of radiation on water chemistry, chemistry parameters), principles of water treatment (purpose; treatment processes [ion exchange]; dissolved gases, suspended solids, and pH control; water purity), and hazards of chemicals and gases (corrosives [acids, alkalies], toxic compounds, compressed gases, flammable/combustible liquids)
Iqbal, Muzaffar
2004-01-01
No mundo contemporâneo existe um nexo fundamental entre a ciência, a religião e as civilizações. A Ciência, como a conhecemos hoje em dia, emergiu na Europa como resultado de processos diversificados e complementares. Ora, a tecnologia produzida pela aplicação da ciência moderna colocou-nos nas margens de um desastre que pode muito bem eliminar toda a raça humana deste planeta. Isto é reconhecido por alguns dos Cientistas mais esclarecidos, e continua a ser uma grande pre...
Nanomachines fundamentals and applications
Wang, Joseph
2013-01-01
This first-hand account by one of the pioneers of nanobiotechnology brings together a wealth of valuable material in a single source. It allows fascinating insights into motion at the nanoscale, showing how the proven principles of biological nanomotors are being transferred to artificial nanodevices.As such, the author provides engineers and scientists with the fundamental knowledge surrounding the design and operation of biological and synthetic nanomotors and the latest advances in nanomachines. He addresses such topics as nanoscale propulsions, natural biomotors, molecular-scale machin
DOE fundamentals handbook: Chemistry
The Chemistry Handbook was developed to assist nuclear facility operating contractors in providing operators, maintenance personnel, and the technical staff with the necessary fundamentals training to ensure a basic understanding of chemistry. The handbook includes information on the atomic structure of matter; chemical bonding; chemical equations; chemical interactions involved with corrosion processes; water chemistry control, including the principles of water treatment; the hazards of chemicals and gases, and basic gaseous diffusion processes. This information will provide personnel with a foundation for understanding the chemical properties of materials and the way these properties can impose limitations on the operation of equipment and systems
Fundamental concepts of mathematics
Goodstein, R L
Fundamental Concepts of Mathematics, 2nd Edition provides an account of some basic concepts in modern mathematics. The book is primarily intended for mathematics teachers and lay people who wants to improve their skills in mathematics. Among the concepts and problems presented in the book include the determination of which integral polynomials have integral solutions; sentence logic and informal set theory; and why four colors is enough to color a map. Unlike in the first edition, the second edition provides detailed solutions to exercises contained in the text. Mathematics teachers and people
Japanese Marketing. Fundamentally Different
Höskuldur Hrafn Guttormsson 1990
2016-01-01
Japan has always had a unique image in the eyes of many westerners and especially when it comes to its unique and whacky commercials. This study is motivated by the question; “Do the Japanese have a fundamentally different way of marketing compared to the western world?” It aims to advance our understanding of how and why Japanese marketing differs from typical western marketing by focusing on the history of Japan, conventional marketing practices of Japanese companies and the differences bet...
Fundamentals of attosecond optics
Chang, Zenghu
2011-01-01
Attosecond optical pulse generation, along with the related process of high-order harmonic generation, is redefining ultrafast physics and chemistry. A practical understanding of attosecond optics requires significant background information and foundational theory to make full use of these cutting-edge lasers and advance the technology toward the next generation of ultrafast lasers. Fundamentals of Attosecond Optics provides the first focused introduction to the field. The author presents the underlying concepts and techniques required to enter the field, as well as recent research advances th
Fundamental of biomedical engineering
Sawhney, GS
2007-01-01
About the Book: A well set out textbook explains the fundamentals of biomedical engineering in the areas of biomechanics, biofluid flow, biomaterials, bioinstrumentation and use of computing in biomedical engineering. All these subjects form a basic part of an engineer''s education. The text is admirably suited to meet the needs of the students of mechanical engineering, opting for the elective of Biomedical Engineering. Coverage of bioinstrumentation, biomaterials and computing for biomedical engineers can meet the needs of the students of Electronic & Communication, Electronic & Instrumenta
Mathematical analysis fundamentals
Bashirov, Agamirza
2014-01-01
The author's goal is a rigorous presentation of the fundamentals of analysis, starting from elementary level and moving to the advanced coursework. The curriculum of all mathematics (pure or applied) and physics programs include a compulsory course in mathematical analysis. This book will serve as can serve a main textbook of such (one semester) courses. The book can also serve as additional reading for such courses as real analysis, functional analysis, harmonic analysis etc. For non-math major students requiring math beyond calculus, this is a more friendly approach than many math-centric o
Franc, Jean-Pierre
2005-01-01
The present book is aimed at providing a comprehensive presentation of cavitation phenomena in liquid flows. It is further backed up by the experience, both experimental and theoretical, of the authors whose expertise has been internationally recognized. A special effort is made to place the various methods of investigation in strong relation with the fundamental physics of cavitation, enabling the reader to treat specific problems independently. Furthermore, it is hoped that a better knowledge of the cavitation phenomenon will allow engineers to create systems using it positively. Examples in the literature show the feasibility of this approach.
Verma, Renu
2010-01-01
Fundamentals of Librarianship is written f or professional librarians and is therefore not intended as a mammal to instruct you on how to be a librarian. Instead it focuses on the federal angle of otherwise Standard practices and procedures of good librarianship. A topic was omitted if it was determined not to have anything uniquely federal about it. An exception was made for the chapter on 'copyright' because it remains a challenging and continuously developing topic for all librarians. We opted to produce this handbook in electronic format as a Web document that can be updated as often as ne
A program of coordinated experimental and theoretical research on the fundamental chemistry and physics of VCD is described. The experimental work involves the development and use of laser diagnostic techniques for monitoring chemical species in the gas phase and measuring fluid-flow properties. The theoretical work applies state-of-the-art computational techniques to the coupled fluid mechanical and gas-phase chemical kinetics of CVD. The work has concentrated on the simple model system of silicon deposition from silane, although the concepts should be applicable to CVD in general. Some preliminary work on the chlorosilane and tungsten hexafluoride systems is also described
Fundamental Constants and Conservation Laws
Roh, Heui-Seol
2001-01-01
This work describes underlying features of the universe such as fundamental constants and cosmological parameters, conservation laws, baryon and lepton asymmetries, etc. in the context of local gauge theories for fundamental forces under the constraint of the flat universe. Conservation laws for fundamental forces are related to gauge theories for fundamental forces, their resulting fundamental constants are quantitatively analyzed, and their possible violations at different energy scales are...
Cardone, V F; Diaferio, A; Tortora, C; Molinaro, R
2010-01-01
Modified Newtonian Dynamics (MOND) has been shown to be able to fit spiral galaxy rotation curves as well as giving a theoretical foundation for empirically determined scaling relations, such as the Tully - Fisher law, without the need for a dark matter halo. As a complementary analysis, one should investigate whether MOND can also reproduce the dynamics of early - type galaxies (ETGs) without dark matter. As a first step, we here show that MOND can indeed fit the observed central velocity dispersion $\\sigma_0$ of a large sample of ETGs assuming a simple MOND interpolating functions and constant anisotropy. We also show that, under some assumptions on the luminosity dependence of the Sersic n parameter and the stellar M/L ratio, MOND predicts a fundamental plane for ETGs : a log - linear relation among the effective radius $R_{eff}$, $\\sigma_0$ and the mean effective intensity $\\langle I_e \\rangle$. However, we predict a tilt between the observed and the MOND fundamental planes.
Fundamentals of electrokinetics
Kozak, M. W.
The study of electrokinetics is a very mature field. Experimental studies date from the early 1800s, and acceptable theoretical analyses have existed since the early 1900s. The use of electrokinetics in practical field problems is more recent, but it is still quite mature. Most developments in the fundamental understanding of electrokinetics are in the colloid science literature. A significant and increasing divergence between the theoretical understanding of electrokinetics found in the colloid science literature and the theoretical analyses used in interpreting applied experimental studies in soil science and waste remediation has developed. The soil science literature has to date restricted itself to the use of very early theories, with their associated limitations. The purpose of this contribution is to review fundamental aspects of electrokinetic phenomena from a colloid science viewpoint. It is hoped that a bridge can be built between the two branches of the literature, from which both will benefit. Attention is paid to special topics such as the effects of overlapping double layers, applications in unsaturated soils, the influence of dispersivity, and the differences between electrokinetic theory and conductivity theory.
Fundamental Atomtronic Circuit Elements
Lee, Jeffrey; McIlvain, Brian; Lobb, Christopher; Hill, Wendell T., III
2012-06-01
Recent experiments with neutral superfluid gases have shown that it is possible to create atomtronic circuits analogous to existing superconducting circuits. The goals of these experiments are to create complex systems such as Josephson junctions. In addition, there are theoretical models for active atomtronic components analogous to diodes, transistors and oscillators. In order for any of these devices to function, an understanding of the more fundamental atomtronic elements is needed. Here we describe the first experimental realization of these more fundamental elements. We have created an atomtronic capacitor that is discharged through a resistance and inductance. We will discuss a theoretical description of the system that allows us to determine values for the capacitance, resistance and inductance. The resistance is shown to be analogous to the Sharvin resistance, and the inductance analogous to kinetic inductance in electronics. This atomtronic circuit is implemented with a thermal sample of laser cooled rubidium atoms. The atoms are confined using what we call free-space atom chips, a novel optical dipole trap produced using a generalized phase-contrast imaging technique. We will also discuss progress toward implementing this atomtronic system in a degenerate Bose gas.
Self-consistent simulations of nanowire transistors using atomistic basis sets
NEOPHYTOU, Neophytos; Paul, Abhijeet; Lundstrom, Mark S.; Klimeck, Gerhard
2007-01-01
As device sizes shrink towards the nanoscale, CMOS development investigates alternative structures and devices. Existing CMOS devices will evolve from planar to 3D non-planar devices at nanometer sizes. These devices will operate under strong confinement and strain, regimes where atomistic effects are important. This work investigates atomistic effects in the transport properties of nanowire devices by using a nearest-neighbor tight binding model (sp3s*d5-SO) for electronic structure calculat...
Zelovich, Tamar; Kronik, Leeor; Hod, Oded
2014-01-01
We propose a new method for simulating electron dynamics in open quantum systems out of equilibrium, using a finite atomistic model. The proposed method is motivated by the intuitive and practical nature of the driven Liouville von-Neumann equation approach of S\\'anchez et al. [J. Chem. Phys., 124, 214708 (2006)]. A key ingredient of our approach is a transformation of the Hamiltonian matrix from an atomistic to a state representation of the molecular junction. This allows us to uniquely defi...
Prakash, A; Hummel, M; Schmauder, S; Bitzek, E
2016-01-01
Atomistic simulations have now become commonplace in the study of the deformation and failure of materials. Increase in computing power in recent years has made large-scale simulations with billions, or even trillions, of atoms a possibility. Most simulations to-date, however, are still performed with quasi-2D geometries or rather simplistic 3D setups. Although controlled studies on such well-defined structures are often required to obtain quantitative information from atomistic simulations, for qualitative studies focusing on e.g. the identification of mechanisms, researchers would greatly benefit from a methodology that helps realize more realistic configurations. The ideal scenario would be a one-on-one reconstruction of experimentally observed structures. To this end, we propose a new method and software tool called nano sculpt with the following features:•The method allows for easy sample generation for atomistic simulations from any arbitrarily shaped 3D enclosed volume.•The tool can be used to build atomistic samples from artificial geometries, including CAD geometries and structures obtained from simulation methods other than atomistic simulations.•The tool enables the generation of experimentally informed atomistic samples, by e.g. digitization of micrographs or usage of tomography data. PMID:27054098
Three-dimensional Hybrid Continuum-Atomistic Simulations for Multiscale Hydrodynamics
Wijesinghe, S; Hornung, R; Garcia, A; Hadjiconstantinou, N
2004-04-15
We present an adaptive mesh and algorithmic refinement (AMAR) scheme for modeling multi-scale hydrodynamics. The AMAR approach extends standard conservative adaptive mesh refinement (AMR) algorithms by providing a robust flux-based method for coupling an atomistic fluid representation to a continuum model. The atomistic model is applied locally in regions where the continuum description is invalid or inaccurate, such as near strong flow gradients and at fluid interfaces, or when the continuum grid is refined to the molecular scale. The need for such ''hybrid'' methods arises from the fact that hydrodynamics modeled by continuum representations are often under-resolved or inaccurate while solutions generated using molecular resolution globally are not feasible. In the implementation described herein, Direct Simulation Monte Carlo (DSMC) provides an atomistic description of the flow and the compressible two-fluid Euler equations serve as our continuum-scale model. The AMR methodology provides local grid refinement while the algorithm refinement feature allows the transition to DSMC where needed. The continuum and atomistic representations are coupled by matching fluxes at the continuum-atomistic interfaces and by proper averaging and interpolation of data between scales. Our AMAR application code is implemented in C++ and is built upon the SAMRAI (Structured Adaptive Mesh Refinement Application Infrastructure) framework developed at Lawrence Livermore National Laboratory. SAMRAI provides the parallel adaptive gridding algorithm and enables the coupling between the continuum and atomistic methods.
Nanosculpt: A methodology for generating complex realistic configurations for atomistic simulations
Prakash, A.; Hummel, M.; Schmauder, S.; Bitzek, E.
2016-01-01
Atomistic simulations have now become commonplace in the study of the deformation and failure of materials. Increase in computing power in recent years has made large-scale simulations with billions, or even trillions, of atoms a possibility. Most simulations to-date, however, are still performed with quasi-2D geometries or rather simplistic 3D setups. Although controlled studies on such well-defined structures are often required to obtain quantitative information from atomistic simulations, for qualitative studies focusing on e.g. the identification of mechanisms, researchers would greatly benefit from a methodology that helps realize more realistic configurations. The ideal scenario would be a one-on-one reconstruction of experimentally observed structures. To this end, we propose a new method and software tool called nanosculpt with the following features:•The method allows for easy sample generation for atomistic simulations from any arbitrarily shaped 3D enclosed volume.•The tool can be used to build atomistic samples from artificial geometries, including CAD geometries and structures obtained from simulation methods other than atomistic simulations.•The tool enables the generation of experimentally informed atomistic samples, by e.g. digitization of micrographs or usage of tomography data. PMID:27054098
THE EUROPEAN UNION STATE AID: AN OVERVIEW
Venig Adelina
2015-07-01
Full Text Available This paper summarizes the economic significance of state aid and the main principles of European state aid control. It starts with a definition of state aid in European context and exceptions to the general ban of state aid. Then they are explored the motives for granting state aid, ranging from the correction of market failures over political motives to political economy considerations. They are described some procedures and coordination of granting state aid, then how state aid control fits into the framework of European competition policy before we comment extensively on the more economic approach to state aid control, as implemented by the European Commission, and the state aid action plan. Control of state aid is of increasing importance in the context of European competition policy in order to maintain a fair level of activity of all enterprises participating in the European markets, regardless of the Member State in which they reside. The theoretical fundamentals of state aid are important to be studied and applied. Were distinguished and described the main approaches in the evolution of economic theories in the field of State aid. Criteria were established to determine the government's actions as state aid and intervention methods analyzed. It is important to think about the implications of state aid at an early stage. Doing so allows assistance to be designed and given more quickly and effectively and avoids potential problems later. A program of assistance that does not follow the rules could be forced to close. Giving state aid illegally could result in the money having to be clawed back with possibly very serious consequences for the recipient. The European Commission monitors and controls state aid in the EU by requiring member states to notify the Commission in advance of proposed state aid in order to ensure compliance. If a European company believes that a competitor is receiving illegal aid then they should complain directly to
Lasers Fundamentals and Applications
Thyagarajan, K
2010-01-01
Lasers: Fundamentals and Applications, serves as a vital textbook to accompany undergraduate and graduate courses on lasers and their applications. Ever since their invention in 1960, lasers have assumed tremendous importance in the fields of science, engineering and technology because of their diverse uses in basic research and countless technological applications. This book provides a coherent presentation of the basic physics behind the way lasers work, and presents some of their most important applications in vivid detail. After reading this book, students will understand how to apply the concepts found within to practical, tangible situations. This textbook includes worked-out examples and exercises to enhance understanding, and the preface shows lecturers how to most beneficially match the textbook with their course curricula. The book includes several recent Nobel Lectures, which will further expose students to the emerging applications and excitement of working with lasers. Students who study lasers, ...
Unification of fundamental forces
Abdus Salam, a Fellow of St. John's College, Cambridge, provides an accessible overview of modern particle physics and the quest for the unification of the fundamental forces, the electromagnetic, strong nuclear weak nuclear and gravitational. A major theme of the lecture is the way in which the theoretical physicists approach the task of imposing orders on a seemingly chaotic universe. A secondary theme is that the electroweak force is most likely to be the force of life. The theme of the philosophy behind the work of theorists is continued in two additional lectures by Werner Heisenberg and Paul Dirac which give fascinating insights into the modus operandi and work of two of the founders of quantum mechanics. (author)
Theory of fundamental interactions
In the present article the theory of fundamental interactions is derived in a systematic way from the first principles. In the developed theory there is no separation between space-time and internal gauge space. Main equations for basic fields are derived. In is shown that the theory satisfies the correspondence principle and gives rise to new notions in the considered region. In particular, the conclusion is made about the existence of particles which are characterized not only by the mass, spin, charge but also by the moment of inertia. These are rotating particles, the particles which represent the notion of the rigid body on the microscopical level and give the key for understanding strong interactions. The main concepts and dynamical laws for these particles are formulated. The basic principles of the theory may be examined experimentally not in the distant future. 29 refs
Fundamentals of sustainable neighbourhoods
Friedman, Avi
2015-01-01
This book introduces architects, engineers, builders, and urban planners to a range of design principles of sustainable communities and illustrates them with outstanding case studies. Drawing on the author’s experience as well as local and international case studies, Fundamentals of Sustainable Neighbourhoods presents planning concepts that minimize developments' carbon footprint through compact communities, adaptable and expandable dwellings, adaptable landscapes, and smaller-sized yet quality-designed housing. This book also: Examines in-depth global strategies for minimizing the residential carbon footprint, including district heating, passive solar gain, net-zero residences, as well as preserving the communities' natural assets Reconsiders conceptual approaches in building design and urban planning to promote a better connection between communities and nature Demonstrates practical applications of green architecture Focuses on innovative living spaces in urban environments
Yen, William M; Yamamoto, Hajime
2006-01-01
Drawing from the second edition of the best-selling Handbook of Phosphors, Fundamentals of Phosphors covers the principles and mechanisms of luminescence in detail and surveys the primary phosphor materials as well as their optical properties. The book addresses cutting-edge developments in phosphor science and technology including oxynitride phosphors and the impact of lanthanide level location on phosphor performance.Beginning with an explanation of the physics underlying luminescence mechanisms in solids, the book goes on to interpret various luminescence phenomena in inorganic and organic materials. This includes the interpretation of the luminescence of recently developed low-dimensional systems, such as quantum wells and dots. The book also discusses the excitation mechanisms by cathode-ray and ionizing radiation and by electric fields to produce electroluminescence. The book classifies phosphor materials according to the type of luminescence centers employed or the class of host materials used and inte...
Fundamental partial compositeness
Sannino, Francesco; Tesi, Andrea; Vigiani, Elena
2016-01-01
We construct renormalizable Standard Model extensions, valid up to the Planck scale, that give a composite Higgs from a new fundamental strong force acting on fermions and scalars. Yukawa interactions of these particles with Standard Model fermions realize the partial compositeness scenario. Successful models exist because gauge quantum numbers of Standard Model fermions admit a minimal enough 'square root'. Furthermore, right-handed SM fermions have an SU(2)$_R$-like structure, yielding a custodially-protected composite Higgs. Baryon and lepton numbers arise accidentally. Standard Model fermions acquire mass at tree level, while the Higgs potential and flavor violations are generated by quantum corrections. We further discuss accidental symmetries and other dynamical features stemming from the new strongly interacting scalars. If the same phenomenology can be obtained from models without our elementary scalars, they would reappear as composite states.
Automotive electronics design fundamentals
Zaman, Najamuz
2015-01-01
This book explains the topology behind automotive electronics architectures and examines how they can be profoundly augmented with embedded controllers. These controllers serve as the core building blocks of today’s vehicle electronics. Rather than simply teaching electrical basics, this unique resource focuses on the fundamental concepts of vehicle electronics architecture, and details the wide variety of Electronic Control Modules (ECMs) that enable the increasingly sophisticated "bells & whistles" of modern designs. A must-have for automotive design engineers, technicians working in automotive electronics repair centers and students taking automotive electronics courses, this guide bridges the gap between academic instruction and industry practice with clear, concise advice on how to design and optimize automotive electronics with embedded controllers.
Fundamentals of Fire Phenomena
Quintiere, James
discipline. It covers thermo chemistry including mixtures and chemical reactions; Introduces combustion to the fire protection student; Discusses premixed flames and spontaneous ignition; Presents conservation laws for control volumes, including the effects of fire; Describes the theoretical bases for......Understanding fire dynamics and combustion is essential in fire safety engineering and in fire science curricula. Engineers and students involved in fire protection, safety and investigation need to know and predict how fire behaves to be able to implement adequate safety measures and hazard...... analyses. Fire phenomena encompass everything about the scientific principles behind fire behaviour. Combining the principles of chemistry, physics, heat and mass transfer, and fluid dynamics necessary to understand the fundamentals of fire phenomena, this book integrates the subject into a clear...
Fundamentals of Geometrothermodynamics
Quevedo, Hernando
2011-01-01
We present the basic mathematical elements of geometrothermodynamics which is a formalism developed to describe in an invariant way the thermodynamic properties of a given thermodynamic system in terms of geometric structures. First, in order to represent the first law of thermodynamics and the general Legendre transformations in an invariant way, we define the phase manifold as a Legendre invariant Riemannian manifold with a contact structure. The equilibrium manifold is defined by using a harmonic map which includes the specification of the fundamental equation of the thermodynamic system. Quasi-static thermodynamic processes are shown to correspond to geodesics of the equilibrium manifold which preserve the laws of thermodynamics. We study in detail the equilibrium manifold of the ideal gas and the van der Waals gas as concrete examples of the application of geometrothermodynamics.
Digital Fourier analysis fundamentals
Kido, Ken'iti
2015-01-01
This textbook is a thorough, accessible introduction to digital Fourier analysis for undergraduate students in the sciences. Beginning with the principles of sine/cosine decomposition, the reader walks through the principles of discrete Fourier analysis before reaching the cornerstone of signal processing: the Fast Fourier Transform. Saturated with clear, coherent illustrations, "Digital Fourier Analysis - Fundamentals" includes practice problems and thorough Appendices for the advanced reader. As a special feature, the book includes interactive applets (available online) that mirror the illustrations. These user-friendly applets animate concepts interactively, allowing the user to experiment with the underlying mathematics. For example, a real sine signal can be treated as a sum of clockwise and counter-clockwise rotating vectors. The applet illustration included with the book animates the rotating vectors and the resulting sine signal. By changing parameters such as amplitude and frequency, the reader ca...
Fundamentals of Structural Engineering
Connor, Jerome J
2013-01-01
Fundamentals of Structural Engineering provides a balanced, seamless treatment of both classic, analytic methods and contemporary, computer-based techniques for conceptualizing and designing a structure. The book’s principle goal is to foster an intuitive understanding of structural behavior based on problem solving experience for students of civil engineering and architecture who have been exposed to the basic concepts of engineering mechanics and mechanics of materials. Making it distinct from many other undergraduate textbooks, the authors of this text recognize the notion that engineers reason about behavior using simple models and intuition they acquire through problem solving. The approach adopted in this text develops this type of intuition by presenting extensive, realistic problems and case studies together with computer simulation, which allows rapid exploration of how a structure responds to changes in geometry and physical parameters. This book also: Emphasizes problem-based understanding of...
Macroeconomic Issues in Foreign Aid
Hjertholm, Peter; Laursen, Jytte; White, Howard
foreign aid, macroeconomics of aid, gap models, aid fungibility, fiscal response models, foreign debt,......foreign aid, macroeconomics of aid, gap models, aid fungibility, fiscal response models, foreign debt,...
Testing Our Fundamental Assumptions
Kohler, Susanna
2016-06-01
Science is all about testing the things we take for granted including some of the most fundamental aspects of how we understand our universe. Is the speed of light in a vacuum the same for all photons regardless of their energy? Is the rest mass of a photon actually zero? A series of recent studies explore the possibility of using transient astrophysical sources for tests!Explaining Different Arrival TimesArtists illustration of a gamma-ray burst, another extragalactic transient, in a star-forming region. [NASA/Swift/Mary Pat Hrybyk-Keith and John Jones]Suppose you observe a distant transient astrophysical source like a gamma-ray burst, or a flare from an active nucleus and two photons of different energies arrive at your telescope at different times. This difference in arrival times could be due to several different factors, depending on how deeply you want to question some of our fundamental assumptions about physics:Intrinsic delayThe photons may simply have been emitted at two different times by the astrophysical source.Delay due to Lorentz invariance violationPerhaps the assumption that all massless particles (even two photons with different energies) move at the exact same velocity in a vacuum is incorrect.Special-relativistic delayMaybe there is a universal speed for massless particles, but the assumption that photons have zero rest mass is wrong. This, too, would cause photon velocities to be energy-dependent.Delay due to gravitational potentialPerhaps our understanding of the gravitational potential that the photons experience as they travel is incorrect, also causing different flight times for photons of different energies. This would mean that Einsteins equivalence principle, a fundamental tenet of general relativity (GR), is incorrect.If we now turn this problem around, then by measuring the arrival time delay between photons of different energies from various astrophysical sources the further away, the better we can provide constraints on these
Eastwood, Michael P; Chitra, Tarun; Jumper, John M; Palmo, Kim; Pan, Albert C; Shaw, David E
2013-10-24
Understanding the nature of the glass transition--the dramatic slowing of dynamics and eventual emergence of a disordered solid from a cooling liquid--is a fundamental challenge in physical science. A central characteristic of glass-forming liquids is a non-exponential main relaxation process. The extent of deviation from exponential relaxation typically becomes more pronounced on cooling. Theories that predict a growth of spatially heterogeneous dynamics as temperature is lowered can explain these observations. In apparent contradiction to these theories, however, some experiments suggest that certain substances--notably including the intensely studied molecular glass-former ortho-terphenyl (OTP)--have a main relaxation process whose shape is essentially temperature independent, even though other observables predicted to be correlated with the degree of dynamical heterogeneity are temperature dependent. Here we report the first simulations based on an atomistic model of OTP that reach equilibrium at temperatures well into the supercooled regime. We first show that the results of these simulations are in reasonable quantitative agreement with experimental data for several basic properties over a wide range of temperatures. We then focus on rotational relaxation, finding nearly exponential behavior at high temperatures with clearly increasing deviations as temperature is lowered. The much weaker temperature dependence observed in light-scattering experiments also emerges from the same simulation data when we calculate correlation functions similar to those probed experimentally; this highlights the diversity of temperature dependencies that can be obtained with different probes. Further analysis suggests that the temperature insensitivity observed in the light-scattering experiments stems from the dependence of these measurements on internal as well as rotational molecular motion. Within the temperature range of our OTP simulations, our results strongly suggest that
Atomistic view in the initial stages of growth of epitaxial graphene on metal substrates
Zhang, Zhenyu
2011-03-01
For both fundamental studies and potential development of graphene electronics, it is pressing to search for reliable methods for mass production of quality graphene. Epitaxial growth of graphene on catalytic metal substrates combined with post-growth transfer has become a promising route towards this goal [1,2]. However, to better control the quality and yield of graphene, a comprehensive understanding of the growth kinetics is essential. In particular, how the carbon atoms adsorbed on the metal surface (or dissolved into the metal) meet to nucleate into stable carbon islands will greatly influence both the growth rate and quality of larger carbon entities such as graphene sheets. In this talk, we first show that the delicate competition between carbon-carbon bonding and carbon-metal bonding dictates the initial nucleation sites of graphene on metal surfaces. These results are discussed in connection with the experimental findings that on Ir(111) and Ru(0001) substrates graphene nucleates from the step edges [4,5]. We also predict that on Cu(111) nucleation should take place everywhere on a terrace. Next we study larger carbon clusters on Cu(111) and explicitly compare the stability of linear and compact structures. We find that the linear carbon ``nanoarches'' are more stable than compact islands consisting of up to 13 carbon atoms, and these nanoarched structures may serve as the missing bridge between carbon dimers and larger graphene nanodomes. Based on these improved understanding of the atomistic rate processes involved, we propose a few kinetic pathways that may lead to better growth control of bilayer graphene and graphene nanoribbons as elemental building blocks for developing graphene electronics. Work done in collaboration with Hua Chen, Wenguang Zhu, Robert Van Wesep, Wei Chen, Ping Cui, and Haiping Lan, and supported by USDOE, USNSF, and NNSF of China.
... Got Homework? Here's Help White House Lunch Recipes HIV and AIDS KidsHealth > For Kids > HIV and AIDS ... actually the virus that causes the disease AIDS. HIV Hurts the Immune System People who are HIV ...
... Content Marketing Share this: Main Content Area The HIV-AIDS Connection AIDS was first recognized in 1981 ... cancers. Why is there overwhelming scientific consensus that HIV causes AIDS? Before HIV infection became widespread in ...
First aid - heart attack; First aid - cardiopulmonary arrest; First aid - cardiac arrest ... A heart attack occurs when the blood flow that carries oxygen to the heart is blocked. The heart muscle becomes ...
... Hospitalization and Palliative Care Friends & Family Dating and Marriage Family Planning Mixed-Status Couples Discrimination Legal Issues ... National HIV/AIDS and Aging Awareness Day National Gay Men's HIV/AIDS Awareness Day National Latino AIDS ...
Breathing difficulties - first aid
Difficulty breathing - first aid; Dyspnea - first aid; Shortness of breath - first aid ... Breathing difficulty is almost always a medical emergency. An exception is feeling slightly winded from normal activity, ...
First aid - heart attack; First aid - cardiopulmonary arrest; First aid - cardiac arrest ... A heart attack occurs when the blood flow that carries oxygen to the heart is blocked. The heart muscle ...
... and rashes clinical tools newsletter | contact Share | Nosebleed, First Aid A A A First Aid for Nosebleed: View ... of the nose, causing bleeding into the throat. First Aid Guide The following self-care measures are recommended: ...
Loss of consciousness - first aid; Coma - first aid; Mental status change; Altered mental status ... has a change in mental status, follow these first aid steps: Call or tell someone to call 911 . ...
... and rashes clinical tools newsletter | contact Share | Splinter, First Aid A A A First Aid for Splinter: View ... wet, it makes the area prone to infection. First Aid Guide Self-care measures to remove a splinter ...
Atomistic Simulations of Poly(N-isopropylacrylamide) Surfactants in Water
Abbott, Lauren J.; Stevens, Mark J.
2015-03-01
The amphiphilic polymer poly(N-isopropylacrylamide) (PNIPAM) displays a sharp phase transition at its LCST around 32 °C, which results from competing interactions of the hydrophobic and hydrophilic groups with water. This thermoresponsive behavior can be exploited in more complex architectures, such as block copolymers or surfactants, to provide responsive PNIPAM head groups. In these systems, however, changes to the hydrophobic/hydrophilic balance can alter the transition behavior. In this work, we perform atomistic simulations of PNIPAM-alkyl surfactants to study the temperature dependence of their structures. A single chain of the surfactant does not show temperature-responsive behavior. Instead, below and above the LCST of PNIPAM, the surfactant folds to bring the hydrophobic alkyl tail in contact with the PNIPAM backbone, shielding it from water. In addition to single chains, we explore the self-assembly of multiple surfactants into micelles and how the temperature-dependent behavior is changed. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.
Atomistic Hydrodynamics and the Dynamical Hydrophobic Effect in Porous Graphene.
Strong, Steven E; Eaves, Joel D
2016-05-19
Mirroring their role in electrical and optical physics, two-dimensional crystals are emerging as novel platforms for fluid separations and water desalination, which are hydrodynamic processes that occur in nanoscale environments. For numerical simulation to play a predictive and descriptive role, one must have theoretically sound methods that span orders of magnitude in physical scales, from the atomistic motions of particles inside the channels to the large-scale hydrodynamic gradients that drive transport. Here, we use constraint dynamics to derive a nonequilibrium molecular dynamics method for simulating steady-state mass flow of a fluid moving through the nanoscopic spaces of a porous solid. After validating our method on a model system, we use it to study the hydrophobic effect of water moving through pores of electrically doped single-layer graphene. The trend in permeability that we calculate does not follow the hydrophobicity of the membrane but is instead governed by a crossover between two competing molecular transport mechanisms. PMID:27139634
Atomistic modeling of phonon transport in turbostratic graphitic structures
Mao, Rui; Chen, Yifeng; Kim, Ki Wook
2016-05-01
Thermal transport in turbostratic graphitic systems is investigated by using an atomistic analytical model based on the 4th-nearest-neighbor force constant approximation and a registry-dependent interlayer potential. The developed model is shown to produce an excellent agreement with the experimental data and ab initio results in the calculation of bulk properties. Subsequent analysis of phonon transport in combination with the Green's function method illustrates the significant dependence of key characteristics on the misorientation angle, clearly indicating the importance of this degree of freedom in multi-stacked structures. Selecting three angles with the smallest commensurate unit cells, the thermal resistance is evaluated at the twisted interface between two AB stacked graphite. The resulting values in the range of 35 × 10-10 K m2/W to 116 × 10-10 K m2/W are as large as those between two dissimilar material systems such as a metal and graphene. The strong rotational effect on the cross-plane thermal transport may offer an effective means of phonon engineering for applications such as thermoelectric materials.
Optimization Algorithms in Optimal Predictions of Atomistic Properties by Kriging.
Di Pasquale, Nicodemo; Davie, Stuart J; Popelier, Paul L A
2016-04-12
The machine learning method kriging is an attractive tool to construct next-generation force fields. Kriging can accurately predict atomistic properties, which involves optimization of the so-called concentrated log-likelihood function (i.e., fitness function). The difficulty of this optimization problem quickly escalates in response to an increase in either the number of dimensions of the system considered or the size of the training set. In this article, we demonstrate and compare the use of two search algorithms, namely, particle swarm optimization (PSO) and differential evolution (DE), to rapidly obtain the maximum of this fitness function. The ability of these two algorithms to find a stationary point is assessed by using the first derivative of the fitness function. Finally, the converged position obtained by PSO and DE is refined through the limited-memory Broyden-Fletcher-Goldfarb-Shanno bounded (L-BFGS-B) algorithm, which belongs to the class of quasi-Newton algorithms. We show that both PSO and DE are able to come close to the stationary point, even in high-dimensional problems. They do so in a reasonable amount of time, compared to that with the Newton and quasi-Newton algorithms, regardless of the starting position in the search space of kriging hyperparameters. The refinement through L-BFGS-B is able to give the position of the maximum with whichever precision is desired. PMID:26930135
Atomistic simulation of hydrogen dynamics near dislocations in vanadium hydrides
Ogawa, Hiroshi, E-mail: h.ogawa@aist.go.jp
2015-10-05
Highlights: • Hydrogen–dislocation interaction was simulated by molecular dynamics method. • Different distribution of H atoms were observed at edge and screw dislocation. • Planner distribution of hydrogen may be caused by partialized edge dislocation. • Hydrogen diffusivity was reduced in both edge and screw dislocation models. • Pipe diffusion was observed for edge dislocation but not for screw dislocation. - Abstract: Kinetics of interstitial hydrogen atoms near dislocation cores were analyzed by atomistic simulation. Classical molecular dynamics method was applied to model structures of edge and screw dislocations in α-phase vanadium hydride. Simulation showed that hydrogen atoms aggregate near dislocation cores. The spatial distribution of hydrogen has a planner shape at edge dislocation due to dislocation partialization, and a cylindrical shape at screw dislocation. Simulated self-diffusion coefficients of hydrogen atoms in dislocation models were a half- to one-order lower than that of dislocation-free model. Arrhenius plot of self-diffusivity showed slightly different activation energies for edge and screw dislocations. Directional dependency of hydrogen diffusion near dislocation showed high and low diffusivity along edge and screw dislocation lines, respectively, hence so called ‘pipe diffusion’ possibly occur at edge dislocation but does not at screw dislocation.
Atomistic simulation of hydrogen dynamics near dislocations in vanadium hydrides
Highlights: • Hydrogen–dislocation interaction was simulated by molecular dynamics method. • Different distribution of H atoms were observed at edge and screw dislocation. • Planner distribution of hydrogen may be caused by partialized edge dislocation. • Hydrogen diffusivity was reduced in both edge and screw dislocation models. • Pipe diffusion was observed for edge dislocation but not for screw dislocation. - Abstract: Kinetics of interstitial hydrogen atoms near dislocation cores were analyzed by atomistic simulation. Classical molecular dynamics method was applied to model structures of edge and screw dislocations in α-phase vanadium hydride. Simulation showed that hydrogen atoms aggregate near dislocation cores. The spatial distribution of hydrogen has a planner shape at edge dislocation due to dislocation partialization, and a cylindrical shape at screw dislocation. Simulated self-diffusion coefficients of hydrogen atoms in dislocation models were a half- to one-order lower than that of dislocation-free model. Arrhenius plot of self-diffusivity showed slightly different activation energies for edge and screw dislocations. Directional dependency of hydrogen diffusion near dislocation showed high and low diffusivity along edge and screw dislocation lines, respectively, hence so called ‘pipe diffusion’ possibly occur at edge dislocation but does not at screw dislocation
Atomistic Molecular Dynamics Simulations of Shock Compressed Quartz
Farrow, Matthew R
2011-01-01
Atomistic non-equilibrium molecular dynamics (NEMD) simulations of shock wave compression of quartz have been performed using the so-called BKS semi-empirical potential of van Beest, Kramer and van Santen to construct the Hugoniot of quartz. Our scheme mimics the real world experimental set up by using a flyer-plate impactor to initiate the shock wave and is the first shock wave simulation that uses a geom- etry optimised system of a polar slab in a 3-dimensional system employing periodic boundary conditions. Our scheme also includes the relaxation of the surface dipole in the polar quartz slab which is an essential pre-requisite to a stable simulation. The original BKS potential is unsuited to shock wave calculations and so we propose a simple modification. With this modification, we find that our calculated Hugoniot is in good agreement with experimental shock wave data up to 25 GPa, but significantly diverges beyond this point. We conclude that our modified BKS potential is suitable for quartz under repres...
Strings and fundamental physics
The basic idea, simple and revolutionary at the same time, to replace the concept of a point particle with a one-dimensional string, has opened up a whole new field of research. Even today, four decades later, its multifaceted consequences are still not fully conceivable. Up to now string theory has offered a new way to view particles as different excitations of the same fundamental object. It has celebrated success in discovering the graviton in its spectrum, and it has naturally led scientists to posit space-times with more than four dimensions - which in turn has triggered numerous interesting developments in fields as varied as condensed matter physics and pure mathematics. This book collects pedagogical lectures by leading experts in string theory, introducing the non-specialist reader to some of the newest developments in the field. The carefully selected topics are at the cutting edge of research in string theory and include new developments in topological strings, AdS/CFT dualities, as well as newly emerging subfields such as doubled field theory and holography in the hydrodynamic regime. The contributions to this book have been selected and arranged in such a way as to form a self-contained, graduate level textbook. (orig.)
Fundamentals of klystron testing
Caldwell, J.W. Jr.
1978-08-01
Fundamentals of klystron testing is a text primarily intended for the indoctrination of new klystron group test stand operators. It should significantly reduce the familiarization time of a new operator, making him an asset to the group sooner than has been experienced in the past. The new employee must appreciate the mission of SLAC before he can rightfully be expected to make a meaningful contribution to the group's effort. Thus, the introductory section acquaints the reader with basic concepts of accelerators in general, then briefly describes major physical aspects of the Stanford Linear Accelerator. Only then is his attention directed to the klystron, with its auxiliary systems, and the rudiments of klystron tube performance checks. It is presumed that the reader is acquainted with basic principles of electronics and scientific notation. However, to preserve the integrity of an indoctrination guide, tedious technical discussions and mathematical analysis have been studiously avoided. It is hoped that the new operator will continue to use the text for reference long after his indoctrination period is completed. Even the more experienced operator should find that particular sections will refresh his understanding of basic principles of klystron testing.
Wollaber, Allan Benton [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
2016-06-16
This is a powerpoint which serves as lecture material for the Parallel Computing summer school. It goes over the fundamentals of Monte Carlo. Welcome to Los Alamos, the birthplace of “Monte Carlo” for computational physics. Stanislaw Ulam, John von Neumann, and Nicholas Metropolis are credited as the founders of modern Monte Carlo methods. The name “Monte Carlo” was chosen in reference to the Monte Carlo Casino in Monaco (purportedly a place where Ulam’s uncle went to gamble). The central idea (for us) – to use computer-generated “random” numbers to determine expected values or estimate equation solutions – has since spread to many fields. "The first thoughts and attempts I made to practice [the Monte Carlo Method] were suggested by a question which occurred to me in 1946 as I was convalescing from an illness and playing solitaires. The question was what are the chances that a Canfield solitaire laid out with 52 cards will come out successfully? After spending a lot of time trying to estimate them by pure combinatorial calculations, I wondered whether a more practical method than “abstract thinking” might not be to lay it out say one hundred times and simply observe and count the number of successful plays... Later [in 1946], I described the idea to John von Neumann, and we began to plan actual calculations." - Stanislaw Ulam.
Revisiting energy efficiency fundamentals
Perez-Lombard, L.; Velazquez, D. [Grupo de Termotecnia, Escuela Superior de Ingenieros, Universidad de Sevilla, Camino de los Descubrimientos s/n, 41092 Seville (Spain); Ortiz, J. [Building Research Establishment (BRE), Garston, Watford, WD25 9XX (United Kingdom)
2013-05-15
Energy efficiency is a central target for energy policy and a keystone to mitigate climate change and to achieve a sustainable development. Although great efforts have been carried out during the last four decades to investigate the issue, focusing into measuring energy efficiency, understanding its trends and impacts on energy consumption and to design effective energy efficiency policies, many energy efficiency-related concepts, some methodological problems for the construction of energy efficiency indicators (EEI) and even some of the energy efficiency potential gains are often ignored or misunderstood, causing no little confusion and controversy not only for laymen but even for specialists. This paper aims to revisit, analyse and discuss some efficiency fundamental topics that could improve understanding and critical judgement of efficiency stakeholders and that could help in avoiding unfounded judgements and misleading statements. Firstly, we address the problem of measuring energy efficiency both in qualitative and quantitative terms. Secondly, main methodological problems standing in the way of the construction of EEI are discussed, and a sequence of actions is proposed to tackle them in an ordered fashion. Finally, two key topics are discussed in detail: the links between energy efficiency and energy savings, and the border between energy efficiency improvement and renewable sources promotion.
This work presents a summary of the IAEA Safety Standards Series publication No. SF-1 entitled FUDAMENTAL Safety PRINCIPLESpublished on 2006. This publication states the fundamental safety objective and ten associated safety principles, and briefly describes their intent and purposes. Safety measures and security measures have in common the aim of protecting human life and health and the environment. These safety principles are: 1) Responsibility for safety, 2) Role of the government, 3) Leadership and management for safety, 4) Justification of facilities and activities, 5) Optimization of protection, 6) Limitation of risks to individuals, 7) Protection of present and future generations, 8) Prevention of accidents, 9)Emergency preparedness and response and 10) Protective action to reduce existing or unregulated radiation risks. The safety principles concern the security of facilities and activities to the extent that they apply to measures that contribute to both safety and security. Safety measures and security measures must be designed and implemented in an integrated manner so that security measures do not compromise safety and safety measures do not compromise security.
Fundamentals of Quantum Mechanics
Tang, C. L.
2005-06-01
Quantum mechanics has evolved from a subject of study in pure physics to one with a wide range of applications in many diverse fields. The basic concepts of quantum mechanics are explained in this book in a concise and easy-to-read manner emphasising applications in solid state electronics and modern optics. Following a logical sequence, the book is focused on the key ideas and is conceptually and mathematically self-contained. The fundamental principles of quantum mechanics are illustrated by showing their application to systems such as the hydrogen atom, multi-electron ions and atoms, the formation of simple organic molecules and crystalline solids of practical importance. It leads on from these basic concepts to discuss some of the most important applications in modern semiconductor electronics and optics. Containing many homework problems and worked examples, the book is suitable for senior-level undergraduate and graduate level students in electrical engineering, materials science and applied physics. Clear exposition of quantum mechanics written in a concise and accessible style Precise physical interpretation of the mathematical foundations of quantum mechanics Illustrates the important concepts and results by reference to real-world examples in electronics and optoelectronics Contains homeworks and worked examples, with solutions available for instructors
Fundamentals of klystron testing
Fundamentals of klystron testing is a text primarily intended for the indoctrination of new klystron group test stand operators. It should significantly reduce the familiarization time of a new operator, making him an asset to the group sooner than has been experienced in the past. The new employee must appreciate the mission of SLAC before he can rightfully be expected to make a meaningful contribution to the group's effort. Thus, the introductory section acquaints the reader with basic concepts of accelerators in general, then briefly describes major physical aspects of the Stanford Linear Accelerator. Only then is his attention directed to the klystron, with its auxiliary systems, and the rudiments of klystron tube performance checks. It is presumed that the reader is acquainted with basic principles of electronics and scientific notation. However, to preserve the integrity of an indoctrination guide, tedious technical discussions and mathematical analysis have been studiously avoided. It is hoped that the new operator will continue to use the text for reference long after his indoctrination period is completed. Even the more experienced operator should find that particular sections will refresh his understanding of basic principles of klystron testing
Fundamental Limits of Cooperation
Lozano, Angel; Andrews, Jeffrey G
2012-01-01
Cooperation is viewed as a key ingredient for interference management in wireless systems. This paper shows that cooperation has fundamental limitations. The main result is that even full cooperation between transmitters cannot in general change an interference-limited network to a noise-limited network. The key idea is that there exists a spectral efficiency upper bound that is independent of the transmit power. First, a spectral efficiency upper bound is established for systems that rely on pilot-assisted channel estimation; in this framework, cooperation is shown to be possible only within clusters of limited size, which are subject to out-of-cluster interference whose power scales with that of the in-cluster signals. Second, an upper bound is also shown to exist when cooperation is through noncoherent communication; thus, the spectral efficiency limitation is not a by-product of the reliance on pilot-assisted channel estimation. Consequently, existing literature that routinely assumes the high-power spect...
Peridynamics as a rigorous coarse-graining of atomistics for multiscale materials design.
Lehoucq, Richard B.; Aidun, John Bahram; Silling, Stewart Andrew; Sears, Mark P.; Kamm, James R.; Parks, Michael L.
2010-09-01
This report summarizes activities undertaken during FY08-FY10 for the LDRD Peridynamics as a Rigorous Coarse-Graining of Atomistics for Multiscale Materials Design. The goal of our project was to develop a coarse-graining of finite temperature molecular dynamics (MD) that successfully transitions from statistical mechanics to continuum mechanics. The goal of our project is to develop a coarse-graining of finite temperature molecular dynamics (MD) that successfully transitions from statistical mechanics to continuum mechanics. Our coarse-graining overcomes the intrinsic limitation of coupling atomistics with classical continuum mechanics via the FEM (finite element method), SPH (smoothed particle hydrodynamics), or MPM (material point method); namely, that classical continuum mechanics assumes a local force interaction that is incompatible with the nonlocal force model of atomistic methods. Therefore FEM, SPH, and MPM inherit this limitation. This seemingly innocuous dichotomy has far reaching consequences; for example, classical continuum mechanics cannot resolve the short wavelength behavior associated with atomistics. Other consequences include spurious forces, invalid phonon dispersion relationships, and irreconcilable descriptions/treatments of temperature. We propose a statistically based coarse-graining of atomistics via peridynamics and so develop a first of a kind mesoscopic capability to enable consistent, thermodynamically sound, atomistic-to-continuum (AtC) multiscale material simulation. Peridynamics (PD) is a microcontinuum theory that assumes nonlocal forces for describing long-range material interaction. The force interactions occurring at finite distances are naturally accounted for in PD. Moreover, PDs nonlocal force model is entirely consistent with those used by atomistics methods, in stark contrast to classical continuum mechanics. Hence, PD can be employed for mesoscopic phenomena that are beyond the realms of classical continuum mechanics and
F. TopsÃƒÂ¸e
2001-09-01
Full Text Available Abstract: In its modern formulation, the Maximum Entropy Principle was promoted by E.T. Jaynes, starting in the mid-fifties. The principle dictates that one should look for a distribution, consistent with available information, which maximizes the entropy. However, this principle focuses only on distributions and it appears advantageous to bring information theoretical thinking more prominently into play by also focusing on the "observer" and on coding. This view was brought forward by the second named author in the late seventies and is the view we will follow-up on here. It leads to the consideration of a certain game, the Code Length Game and, via standard game theoretical thinking, to a principle of Game Theoretical Equilibrium. This principle is more basic than the Maximum Entropy Principle in the sense that the search for one type of optimal strategies in the Code Length Game translates directly into the search for distributions with maximum entropy. In the present paper we offer a self-contained and comprehensive treatment of fundamentals of both principles mentioned, based on a study of the Code Length Game. Though new concepts and results are presented, the reading should be instructional and accessible to a rather wide audience, at least if certain mathematical details are left aside at a rst reading. The most frequently studied instance of entropy maximization pertains to the Mean Energy Model which involves a moment constraint related to a given function, here taken to represent "energy". This type of application is very well known from the literature with hundreds of applications pertaining to several different elds and will also here serve as important illustration of the theory. But our approach reaches further, especially regarding the study of continuity properties of the entropy function, and this leads to new results which allow a discussion of models with so-called entropy loss. These results have tempted us to speculate over
Bjørnskov, Christian
Foreign aid is given for many purposes and different intentions, yet most studies treat aid flows as a unitary concept. This paper uses factor analysis to separate aid flows into different types. The main types can be interpreted as aid for economic purposes, social purposes, and reconstruction; a...... residual category captures remaining purposes. Estimating the growth effects of separable types of aid suggests that most aid has no effects while reconstruction aid has direct positive effects. Although this type only applies in special circumstances, it has become more prevalent in more recent years....
Atomistic theory of transport in organic and inorganic nanostructures
As the size of modern electronic and optoelectronic devices is scaling down at a steady pace, atomistic simulations become necessary for an accurate modelling of their structural, electronic, optical and transport properties. Such microscopic approaches are important in order to account correctly for quantum-mechanical phenomena affecting both electronic and transport properties of nanodevices. Effective bulk parameters cannot be used for the description of the electronic states since interfacial properties play a crucial role and semiclassical methods for transport calculations are not suitable at the typical scales where the device behaviour is characterized by coherent tunnelling. Quantum-mechanical computations with atomic resolution can be achieved using localized basis sets for the description of the system Hamiltonian. Such methods have been extensively used to predict optical and electronic properties of molecules and mesoscopic systems. The most important approaches formulated in terms of localized basis sets, from empirical tight-binding (TB) to first principles methods, are here reviewed. Being a full band approach, even the simplest TB overcomes the limitations of envelope function approximations, such as the well-known k · p, and allows to retain atomic details and realistic band structures. First principles calculations, on the other hand, can give a very accurate description of the electronic and structural properties. Transport in nanoscale devices cannot neglect quantum effects such as coherent tunnelling. In this context, localized basis sets are well-suited for the formal treatment of quantum transport since they provide a simple mathematical framework to treat open-boundary conditions, typically encountered when the system eigenstates carry a steady-state current. We review the principal methods used to formulate quantum transport based on local orbital sets via transfer matrix and Green's function (GF) techniques. We start from a general
Atomistic theory of transport in organic and inorganic nanostructures
Pecchia, Alessandro; Di Carlo, Aldo
2004-08-01
As the size of modern electronic and optoelectronic devices is scaling down at a steady pace, atomistic simulations become necessary for an accurate modelling of their structural, electronic, optical and transport properties. Such microscopic approaches are important in order to account correctly for quantum-mechanical phenomena affecting both electronic and transport properties of nanodevices. Effective bulk parameters cannot be used for the description of the electronic states since interfacial properties play a crucial role and semiclassical methods for transport calculations are not suitable at the typical scales where the device behaviour is characterized by coherent tunnelling. Quantum-mechanical computations with atomic resolution can be achieved using localized basis sets for the description of the system Hamiltonian. Such methods have been extensively used to predict optical and electronic properties of molecules and mesoscopic systems. The most important approaches formulated in terms of localized basis sets, from empirical tight-binding (TB) to first principles methods, are here reviewed. Being a full band approach, even the simplest TB overcomes the limitations of envelope function approximations, such as the well-known k · p, and allows to retain atomic details and realistic band structures. First principles calculations, on the other hand, can give a very accurate description of the electronic and structural properties. Transport in nanoscale devices cannot neglect quantum effects such as coherent tunnelling. In this context, localized basis sets are well-suited for the formal treatment of quantum transport since they provide a simple mathematical framework to treat open-boundary conditions, typically encountered when the system eigenstates carry a steady-state current. We review the principal methods used to formulate quantum transport based on local orbital sets via transfer matrix and Green's function (GF) techniques. We start from a general
A fully atomistic model of the Cx32 connexon.
Sergio Pantano
Full Text Available Connexins are plasma membrane proteins that associate in hexameric complexes to form channels named connexons. Two connexons in neighboring cells may dock to form a "gap junction" channel, i.e. an intercellular conduit that permits the direct exchange of solutes between the cytoplasm of adjacent cells and thus mediate cell-cell ion and metabolic signaling. The lack of high resolution data for connexon structures has hampered so far the study of the structure-function relationships that link molecular effects of disease-causing mutations with their observed phenotypes. Here we present a combination of modeling techniques and molecular dynamics (MD to infer side chain positions starting from low resolution structures containing only C alpha atoms. We validated this procedure on the structure of the KcsA potassium channel, which is solved at atomic resolution. We then produced a fully atomistic model of a homotypic Cx32 connexon starting from a published model of the C alpha carbons arrangement for the connexin transmembrane helices, to which we added extracellular and cytoplasmic loops. To achieve structural relaxation within a realistic environment, we used MD simulations inserted in an explicit solvent-membrane context and we subsequently checked predictions of putative side chain positions and interactions in the Cx32 connexon against a vast body of experimental reports. Our results provide new mechanistic insights into the effects of numerous spontaneous mutations and their implication in connexin-related pathologies. This model constitutes a step forward towards a structurally detailed description of the gap junction architecture and provides a structural platform to plan new biochemical and biophysical experiments aimed at elucidating the structure of connexin channels and hemichannels.
Thinking about Aid Predictability
Andrews, Matthew; Wilhelm, Vera
2008-01-01
Researchers are giving more attention to aid predictability. In part, this is because of increases in the number of aid agencies and aid dollars and the growing complexity of the aid community. A growing body of research is examining key questions: Is aid unpredictable? What causes unpredictability? What can be done about it? This note draws from a selection of recent literature to bring s...
... Consumer Products Hearing Aids How to get Hearing Aids Share Tweet Linkedin Pin it More sharing options ... my hearing aids? How do I get hearing aids? To get hearing aids, you should first have ...
Communication technology update and fundamentals
Grant, August E
2010-01-01
New communication technologies are being introduced at an astonishing rate. Making sense of these technologies is increasingly difficult. Communication Technology Update and Fundamentals is the single best source for the latest developments, trends, and issues in communication technology. Featuring the fundamental framework along with the history and background of communication technologies, Communication Technology Update and Fundamentals, 12th edition helps you stay ahead of these ever-changing and emerging technologies.As always, every chapter ha
A Note on Automatic Kernel Carpentry for Atomistic Support of Continuum Stress
Ulz, Manfred H
2015-01-01
Research within the field of multiscale modelling seeks, amongst other questions, to reconcile atomistic scale interactions with thermodynamical quantities (such as stress) on the continuum scale. The estimation of stress at a continuum point on the atomistic scale requires a pre-defined kernel function. This kernel function derives the stress at a continuum point by averaging the contribution from atoms within a region surrounding the continuum point. Commonly the kernel weight assignment is isotropic: an identical weight is assigned to atoms at the same spatial distance, which is tantamount to a local constant regression model. In this paper we employ a local linear regression model and leverage the mechanism of automatic kernel carpentry to allow for spatial averaging adaptive to the local distribution of atoms. As a result, different weights may be assigned to atoms at the same spatial distance. This is of interest for determining atomistic stress at stacking faults, interfaces or surfaces. It is shown in...
Accelerating a hybrid continuum-atomistic fluidic model with on-the-fly machine learning
Stephenson, David; Lockerby, Duncan A
2016-01-01
We present a hybrid continuum-atomistic scheme which combines molecular dynamics (MD) simulations with on-the-fly machine learning techniques for the accurate and efficient prediction of multiscale fluidic systems. By using a Gaussian process as a surrogate model for the computationally expensive MD simulations, we use Bayesian inference to predict the system behaviour at the atomistic scale, purely by consideration of the macroscopic inputs and outputs. Whenever the uncertainty of this prediction is greater than a predetermined acceptable threshold, a new MD simulation is performed to continually augment the database, which is never required to be complete. This provides a substantial enhancement to the current generation of hybrid methods, which often require many similar atomistic simulations to be performed, discarding information after it is used once. We apply our hybrid scheme to nano-confined unsteady flow through a high-aspect-ratio converging-diverging channel, and make comparisons between the new s...
Limitations of reactive atomistic potentials in describing defect structures in oxides
Hynninen, Teemu; Musso, Tiziana; Foster, Adam S.
2016-03-01
It is difficult to achieve low expense and high accuracy in computational methods, yet it remains a key objective in atomistic approaches. In solid state physics, advanced atomistic potentials using reactive force fields have shown promise in delivering both. However, these methods have not been applied widely beyond their development environment and thus their strengths and weaknesses are not fully understood. In this work we present benchmark calculations on silica (SiO2) and hafnia (HfO2) structures, comparing a leading charge optimized many-body potential to a more advanced density functional calculation. We find that although the atomistic potential gives excellent results for bulk structures, it has severe shortcomings when applied to small systems with low coordinated atoms. We also establish clearly the components of the many-body potential and how these relate to predicted physical properties.
[Aged woman's vulnerability related to AIDS].
Silva, Carla Marins; Lopes, Fernanda Maria do Valle Martins; Vargens, Octavio Muniz da Costa
2010-09-01
This article is a systhematic literature review including the period from 1994 to 2009, whose objective was to discuss the aged woman's vulnerability in relation to Acquired Imunodeficiency Syndrome (Aids). The search for scientific texts was accomplished in the following databases: Biblioteca Virtual em Saúde, Scientific Eletronic Library Online (SciELO), Literatura Latino-Americana e do Caribe em Ciências da Saúde (LILACS) and Medical Literature Analysis and Retrieval System Online (MEDLINE). The descriptors used were vulnerability, woman and Aids. Eighteen texts were analyzed, including articles in scientific journals, thesis and dissertations. As a conclusion, it was noted that aged women and vulnerability to Aids are directly related, through gender characteristics including submission and that were built historical and socially. We consider as fundamental the development of studies which may generate publications accessible to women, in order to help them see themselves as persons vulnerable to Aids contagion just for being women. PMID:21574329
First principles view on chemical compound space: Towards atomistic control of molecular properties
von Lilienfeld, O A
2012-01-01
A well-defined notion of chemical space is essential for gaining rigorous control of properties through variation of elemental composition and atomic configurations. Here, we revisit the atomistic first principles perspective on chemical compound space. First, we review chemical space in terms of conceptual density functional and molecular grand-canonical ensemble theory. Subsequently, compound-pairs, "alchemical" interpolation and reference compounds, and the relevance of property non-linearity are discussed. Thereafter, we will focus on recent contributions for accelerating atomistic simulations based on modern statistical data analysis methods (artificial intelligence). The crucial role of good descriptors for chemical compounds will be addressed.
Atomistic modeling of BN nanofillers for mechanical and thermal properties: a review
Kumar, Rajesh; Parashar, Avinash
2015-12-01
Due to their exceptional mechanical properties, thermal conductivity and a wide band gap (5-6 eV), boron nitride nanotubes and nanosheets have promising applications in the field of engineering and biomedical science. Accurate modeling of failure or fracture in a nanomaterial inherently involves coupling of atomic domains of cracks and voids as well as a deformation mechanism originating from grain boundaries. This review highlights the recent progress made in the atomistic modeling of boron nitride nanofillers. Continuous improvements in computational power have made it possible to study the structural properties of these nanofillers at the atomistic scale.
Turneaure, Stefan J; Sinclair, N; Gupta, Y M
2016-07-22
The experimental determination of atomistic mechanisms linking crystal structures during a compression-driven solid-solid phase transformation is a long-standing and challenging scientific objective. Using new capabilities at the Dynamic Compression Sector at the Advanced Photon Source, the structure of shocked Si at 19 GPa was identified as simple hexagonal, and the lattice orientations between ambient cubic diamond and simple hexagonal structures were related. The approach is general and provides a powerful new method for examining atomistic mechanisms during stress-induced structural changes. PMID:27494481
Turneaure, Stefan J.; Sinclair, N.; Gupta, Y. M.
2016-07-01
The experimental determination of atomistic mechanisms linking crystal structures during a compression-driven solid-solid phase transformation is a long-standing and challenging scientific objective. Using new capabilities at the Dynamic Compression Sector at the Advanced Photon Source, the structure of shocked Si at 19 GPa was identified as simple hexagonal, and the lattice orientations between ambient cubic diamond and simple hexagonal structures were related. The approach is general and provides a powerful new method for examining atomistic mechanisms during stress-induced structural changes.