WorldWideScience

Sample records for materials computational studies

  1. Computational Materials Science | Materials Science | NREL

    Science.gov (United States)

    Computational Materials Science Computational Materials Science An image of interconnecting, sphere science capabilities span many research fields and interests. Electronic, Optical, and Transport Properties of Photovoltaic Materials Material properties and defect physics of Si, CdTe, III-V, CIGS, CZTS

  2. A portable grid-enabled computing system for a nuclear material study

    International Nuclear Information System (INIS)

    Tsujita, Yuichi; Arima, Tatsumi; Takekawa, Takayuki; Suzuki, Yoshio

    2010-01-01

    We have built a portable grid-enabled computing system specialized for our molecular dynamics (MD) simulation program to study Pu material easily. Experimental approach to reveal properties of Pu materials is often accompanied by some difficulties such as radiotoxicity of actinides. Since a computational approach reveals new aspects to researchers without such radioactive facilities, we address an MD computation. In order to have more realistic results about e.g., melting point or thermal conductivity, we need a large scale of parallel computations. Most of application users who don't have supercomputers in their institutes should use a remote supercomputer. For such users, we have developed the portable and secured grid-enabled computing system to utilize a grid computing infrastructure provided by Information Technology Based Laboratory (ITBL). This system enables us to access remote supercomputers in the ITBL system seamlessly from a client PC through its graphical user interface (GUI). Typically it enables seamless file accesses on the GUI. Furthermore monitoring of standard output or standard error is available to see progress of an executed program. Since the system provides fruitful functionalities which are useful for parallel computing on a remote supercomputer, application users can concentrate on their researches. (author)

  3. Computational materials design

    International Nuclear Information System (INIS)

    Snyder, R.L.

    1999-01-01

    Full text: Trial and error experimentation is an extremely expensive route to the development of new materials. The coming age of reduced defense funding will dramatically alter the way in which advanced materials have developed. In the absence of large funding we must concentrate on reducing the time and expense that the R and D of a new material consumes. This may be accomplished through the development of computational materials science. Materials are selected today by comparing the technical requirements to the materials databases. When existing materials cannot meet the requirements we explore new systems to develop a new material using experimental databases like the PDF. After proof of concept, the scaling of the new material to manufacture requires evaluating millions of parameter combinations to optimize the performance of the new device. Historically this process takes 10 to 20 years and requires hundreds of millions of dollars. The development of a focused set of computational tools to predict the final properties of new materials will permit the exploration of new materials systems with only a limited amount of materials characterization. However, to bound computational extrapolations, the experimental formulations and characterization will need to be tightly coupled to the computational tasks. The required experimental data must be obtained by dynamic, in-situ, very rapid characterization. Finally, to evaluate the optimization matrix required to manufacture the new material, very rapid in situ analysis techniques will be essential to intelligently monitor and optimize the formation of a desired microstructure. Techniques and examples for the rapid real-time application of XRPD and optical microscopy will be shown. Recent developments in the cross linking of the world's structural and diffraction databases will be presented as the basis for the future Total Pattern Analysis by XRPD. Copyright (1999) Australian X-ray Analytical Association Inc

  4. Computational materials chemistry for carbon capture using porous materials

    International Nuclear Information System (INIS)

    Sharma, Abhishek; Malani, Ateeque; Huang, Runhong; Babarao, Ravichandar

    2017-01-01

    Control over carbon dioxide (CO 2 ) release is extremely important to decrease its hazardous effects on the environment such as global warming, ocean acidification, etc. For CO 2 capture and storage at industrial point sources, nanoporous materials offer an energetically viable and economically feasible approach compared to chemisorption in amines. There is a growing need to design and synthesize new nanoporous materials with enhanced capability for carbon capture. Computational materials chemistry offers tools to screen and design cost-effective materials for CO 2 separation and storage, and it is less time consuming compared to trial and error experimental synthesis. It also provides a guide to synthesize new materials with better properties for real world applications. In this review, we briefly highlight the various carbon capture technologies and the need of computational materials design for carbon capture. This review discusses the commonly used computational chemistry-based simulation methods for structural characterization and prediction of thermodynamic properties of adsorbed gases in porous materials. Finally, simulation studies reported on various potential porous materials, such as zeolites, porous carbon, metal organic frameworks (MOFs) and covalent organic frameworks (COFs), for CO 2 capture are discussed. (topical review)

  5. The Computational Materials Repository

    DEFF Research Database (Denmark)

    Landis, David D.; Hummelshøj, Jens S.; Nestorov, Svetlozar

    2012-01-01

    The possibilities for designing new materials based on quantum physics calculations are rapidly growing, but these design efforts lead to a significant increase in the amount of computational data created. The Computational Materials Repository (CMR) addresses this data challenge and provides...

  6. Crystal growth and computational materials science

    International Nuclear Information System (INIS)

    Jayakumar, S.; Ravindran, P.; Arun Kumar, R.; Sudarshan, C.

    2012-01-01

    The proceedings of the international conference on advanced materials discusses the advances being made in the area of single crystals, their preparation and device development from these crystals and details of the progress that is taking place in the computational field relating to materials science. Computational materials science makes use of advanced simulation tools and computer interfaces to develop a virtual platform which can provide a model for real-time experiments. This book includes selected papers in topics of crystal growth and computational materials science. We are confident that the new concepts and results presented will stimulate and enhance progress of research on crystal growth and computational materials science. Papers relevant to INIS are indexed separately

  7. Computational approaches to energy materials

    CERN Document Server

    Catlow, Richard; Walsh, Aron

    2013-01-01

    The development of materials for clean and efficient energy generation and storage is one of the most rapidly developing, multi-disciplinary areas of contemporary science, driven primarily by concerns over global warming, diminishing fossil-fuel reserves, the need for energy security, and increasing consumer demand for portable electronics. Computational methods are now an integral and indispensable part of the materials characterisation and development process.   Computational Approaches to Energy Materials presents a detailed survey of current computational techniques for the

  8. Study of Material Flow of End-of-Life Computer Equipment (e-wastes ...

    African Journals Online (AJOL)

    In this study, a material flow model for the analysis of e-waste generation from computer equipment in Kaduna and Abuja in Nigeria has been developed and compared with that of Lagos which has been studied earlier. Data used to develop the models are the sales data from major distributors of electronics in the study ...

  9. Introduction Of Computational Materials Science

    International Nuclear Information System (INIS)

    Lee, Jun Geun

    2006-08-01

    This book gives, descriptions of computer simulation, computational materials science, typical three ways of computational materials science, empirical methods ; molecular dynamics such as potential energy, Newton's equation of motion, data production and analysis of results, quantum mechanical methods like wave equation, approximation, Hartree method, and density functional theory, dealing of solid such as pseudopotential method, tight-binding methods embedded atom method, Car-Parrinello method and combination simulation.

  10. Materials Frontiers to Empower Quantum Computing

    Energy Technology Data Exchange (ETDEWEB)

    Taylor, Antoinette Jane [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Sarrao, John Louis [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Richardson, Christopher [Laboratory for Physical Sciences, College Park, MD (United States)

    2015-06-11

    This is an exciting time at the nexus of quantum computing and materials research. The materials frontiers described in this report represent a significant advance in electronic materials and our understanding of the interactions between the local material and a manufactured quantum state. Simultaneously, directed efforts to solve materials issues related to quantum computing provide an opportunity to control and probe the fundamental arrangement of matter that will impact all electronic materials. An opportunity exists to extend our understanding of materials functionality from electronic-grade to quantum-grade by achieving a predictive understanding of noise and decoherence in qubits and their origins in materials defects and environmental coupling. Realizing this vision systematically and predictively will be transformative for quantum computing and will represent a qualitative step forward in materials prediction and control.

  11. A Comparative Study of Multi-material Data Structures for Computational Physics Applications

    Energy Technology Data Exchange (ETDEWEB)

    Garimella, Rao Veerabhadra [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Robey, Robert W. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2017-01-31

    The data structures used to represent the multi-material state of a computational physics application can have a drastic impact on the performance of the application. We look at efficient data structures for sparse applications where there may be many materials, but only one or few in most computational cells. We develop simple performance models for use in selecting possible data structures and programming patterns. We verify the analytic models of performance through a small test program of the representative cases.

  12. Materials science. Materials that couple sensing, actuation, computation, and communication.

    Science.gov (United States)

    McEvoy, M A; Correll, N

    2015-03-20

    Tightly integrating sensing, actuation, and computation into composites could enable a new generation of truly smart material systems that can change their appearance and shape autonomously. Applications for such materials include airfoils that change their aerodynamic profile, vehicles with camouflage abilities, bridges that detect and repair damage, or robotic skins and prosthetics with a realistic sense of touch. Although integrating sensors and actuators into composites is becoming increasingly common, the opportunities afforded by embedded computation have only been marginally explored. Here, the key challenge is the gap between the continuous physics of materials and the discrete mathematics of computation. Bridging this gap requires a fundamental understanding of the constituents of such robotic materials and the distributed algorithms and controls that make these structures smart. Copyright © 2015, American Association for the Advancement of Science.

  13. Computational simulation of coupled material degradation processes for probabilistic lifetime strength of aerospace materials

    Science.gov (United States)

    Boyce, Lola; Bast, Callie C.

    1992-01-01

    The research included ongoing development of methodology that provides probabilistic lifetime strength of aerospace materials via computational simulation. A probabilistic material strength degradation model, in the form of a randomized multifactor interaction equation, is postulated for strength degradation of structural components of aerospace propulsion systems subjected to a number of effects or primative variables. These primative variable may include high temperature, fatigue or creep. In most cases, strength is reduced as a result of the action of a variable. This multifactor interaction strength degradation equation has been randomized and is included in the computer program, PROMISS. Also included in the research is the development of methodology to calibrate the above described constitutive equation using actual experimental materials data together with linear regression of that data, thereby predicting values for the empirical material constraints for each effect or primative variable. This regression methodology is included in the computer program, PROMISC. Actual experimental materials data were obtained from the open literature for materials typically of interest to those studying aerospace propulsion system components. Material data for Inconel 718 was analyzed using the developed methodology.

  14. Computational Materials Repository

    DEFF Research Database (Denmark)

    Landis, David

    , different abstraction levels and enables users to analyze their own results, and allows to share data with collaborators. The approach of the Computational Materials Repository (CMR) is to convert data to an internal format that maintains the original variable names without insisting on any semantics...

  15. Continuum mechanical and computational aspects of material behavior

    Energy Technology Data Exchange (ETDEWEB)

    Fried, Eliot; Gurtin, Morton E.

    2000-02-10

    The focus of the work is the application of continuum mechanics to materials science, specifically to the macroscopic characterization of material behavior at small length scales. The long-term goals are a continuum-mechanical framework for the study of materials that provides a basis for general theories and leads to boundary-value problems of physical relevance, and computational methods appropriate to these problems supplemented by physically meaningful regularizations to aid in their solution. Specific studies include the following: the development of a theory of polycrystalline plasticity that incorporates free energy associated with lattice mismatch between grains; the development of a theory of geometrically necessary dislocations within the context of finite-strain plasticity; the development of a gradient theory for single-crystal plasticity with geometrically necessary dislocations; simulations of dynamical fracture using a theory that allows for the kinking and branching of cracks; computation of segregation and compaction in flowing granular materials.

  16. Terahertz Computed Tomography of NASA Thermal Protection System Materials

    Science.gov (United States)

    Roth, D. J.; Reyes-Rodriguez, S.; Zimdars, D. A.; Rauser, R. W.; Ussery, W. W.

    2011-01-01

    A terahertz axial computed tomography system has been developed that uses time domain measurements in order to form cross-sectional image slices and three-dimensional volume renderings of terahertz-transparent materials. The system can inspect samples as large as 0.0283 cubic meters (1 cubic foot) with no safety concerns as for x-ray computed tomography. In this study, the system is evaluated for its ability to detect and characterize flat bottom holes, drilled holes, and embedded voids in foam materials utilized as thermal protection on the external fuel tanks for the Space Shuttle. X-ray micro-computed tomography was also performed on the samples to compare against the terahertz computed tomography results and better define embedded voids. Limits of detectability based on depth and size for the samples used in this study are loosely defined. Image sharpness and morphology characterization ability for terahertz computed tomography are qualitatively described.

  17. Computer aided materials design; Keisanki zairyo sekkei

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1997-03-01

    The questionnaire survey on the computer aided materials design (CAMD), and the survey of current domestic and overseas software concerned were carried out to clarify developmental issues. The current elementary technology of CAMD was also surveyed to study its several problems caused with a progress of material design technology due to drastic diffusion of CAMD. This project aims at establishment of a new demanded software, computer chemistry, focusing attention on functional materials such as catalyst, polymer and non-linear electronic materials. Microscopic simulation technology was mainly surveyed in fiscal 1996. Although some fruitful results have been obtained in the fields of medical and agricultural chemicals, organic compounds, proteins, catalysts and electronic materials, such some problems are pointed out as `CAMD cannot handle an actual size of the target system` and `commercially available software are very expensive.` Reliable tool development as elementary technology, and the verification of its applications are thus required. Meso-dynamics, polymers, surface reaction and integrated technological environment attract users` attention. 27 refs., 16 figs., 2 tabs.

  18. Proceedings of computational methods in materials science

    International Nuclear Information System (INIS)

    Mark, J.E. Glicksman, M.E.; Marsh, S.P.

    1992-01-01

    The Symposium on which this volume is based was conceived as a timely expression of some of the fast-paced developments occurring throughout materials science and engineering. It focuses particularly on those involving modern computational methods applied to model and predict the response of materials under a diverse range of physico-chemical conditions. The current easy access of many materials scientists in industry, government laboratories, and academe to high-performance computers has opened many new vistas for predicting the behavior of complex materials under realistic conditions. Some have even argued that modern computational methods in materials science and engineering are literally redefining the bounds of our knowledge from which we predict structure-property relationships, perhaps forever changing the historically descriptive character of the science and much of the engineering

  19. Computational Amphiphilic Materials for Drug Delivery

    Directory of Open Access Journals (Sweden)

    Naresh eThota

    2015-10-01

    Full Text Available Amphiphilic materials can assemble into a wide variety of morphologies and have emerged as a novel class of candidates for drug delivery. Along with a large number of experiments reported, computational studies have been also conducted in this field. At an atomistic/molecular level, computations can facilitate quantitative understanding of experimental observations and secure fundamental interpretation of underlying phenomena. This review summarizes the recent computational efforts on amphiphilic copolymers and peptides for drug delivery. Atom-resolution and time-resolved insights are provided from bottom-up to microscopically elucidate the mechanisms of drug loading/release, which are indispensable in the rational screening and design of new amphiphiles for high-efficacy drug delivery.

  20. Application of cluster computing in materials science

    International Nuclear Information System (INIS)

    Kuzmin, A.

    2006-01-01

    Solution of many problems in materials science requires that high performance computing (HPC) be used. Therefore, a cluster computer, Latvian Super-cluster (LASC), was constructed at the Institute of Solid State Physics of the University of Latvia in 2002. The LASC is used for advanced research in the fields of quantum chemistry, solid state physics and nano materials. In this work we overview currently available computational technologies and exemplify their application by interpretation of x-ray absorption spectra for nano-sized ZnO. (author)

  1. Computational Materials Program for Alloy Design

    Science.gov (United States)

    Bozzolo, Guillermo

    2005-01-01

    The research program sponsored by this grant, "Computational Materials Program for Alloy Design", covers a period of time of enormous change in the emerging field of computational materials science. The computational materials program started with the development of the BFS method for alloys, a quantum approximate method for atomistic analysis of alloys specifically tailored to effectively deal with the current challenges in the area of atomistic modeling and to support modern experimental programs. During the grant period, the program benefited from steady growth which, as detailed below, far exceeds its original set of goals and objectives. Not surprisingly, by the end of this grant, the methodology and the computational materials program became an established force in the materials communitiy, with substantial impact in several areas. Major achievements during the duration of the grant include the completion of a Level 1 Milestone for the HITEMP program at NASA Glenn, consisting of the planning, development and organization of an international conference held at the Ohio Aerospace Institute in August of 2002, finalizing a period of rapid insertion of the methodology in the research community worlwide. The conference, attended by citizens of 17 countries representing various fields of the research community, resulted in a special issue of the leading journal in the area of applied surface science. Another element of the Level 1 Milestone was the presentation of the first version of the Alloy Design Workbench software package, currently known as "adwTools". This software package constitutes the first PC-based piece of software for atomistic simulations for both solid alloys and surfaces in the market.Dissemination of results and insertion in the materials community worldwide was a primary focus during this period. As a result, the P.I. was responsible for presenting 37 contributed talks, 19 invited talks, and publishing 71 articles in peer-reviewed journals, as

  2. The establishment of computer system for nuclear material accounting

    International Nuclear Information System (INIS)

    Hong, Jong Sook; Lee, Byung Doo; Park, Ho Joon

    1988-01-01

    Computer based nuclear material accountancy system will not only increase the credibility of KOREA-IAEA safeguards agreement and bilateral agreements but also decrease the man-power needed to carry out the inspection activity at state level and at facility level. Computer software for nuclear material accounting for and control has been materialized the application to both item and bulk facilities and software for database at state level has been also established to maintain up -to-date status of nation-wide nuclear material inventory. Computer recordings and reporting have been realized to fulfill the national and international commitments to nuclear material accounting for and control. The exchange of information related to nuclear material accounting for has become possible by PC diskettes. (Author)

  3. Neuromorphic Computing – From Materials Research to Systems Architecture Roundtable

    Energy Technology Data Exchange (ETDEWEB)

    Schuller, Ivan K. [Univ. of California, San Diego, CA (United States); Stevens, Rick [Argonne National Lab. (ANL), Argonne, IL (United States); Univ. of Chicago, IL (United States); Pino, Robinson [Dept. of Energy (DOE) Office of Science, Washington, DC (United States); Pechan, Michael [Dept. of Energy (DOE) Office of Science, Washington, DC (United States)

    2015-10-29

    Computation in its many forms is the engine that fuels our modern civilization. Modern computation—based on the von Neumann architecture—has allowed, until now, the development of continuous improvements, as predicted by Moore’s law. However, computation using current architectures and materials will inevitably—within the next 10 years—reach a limit because of fundamental scientific reasons. DOE convened a roundtable of experts in neuromorphic computing systems, materials science, and computer science in Washington on October 29-30, 2015 to address the following basic questions: Can brain-like (“neuromorphic”) computing devices based on new material concepts and systems be developed to dramatically outperform conventional CMOS based technology? If so, what are the basic research challenges for materials sicence and computing? The overarching answer that emerged was: The development of novel functional materials and devices incorporated into unique architectures will allow a revolutionary technological leap toward the implementation of a fully “neuromorphic” computer. To address this challenge, the following issues were considered: The main differences between neuromorphic and conventional computing as related to: signaling models, timing/clock, non-volatile memory, architecture, fault tolerance, integrated memory and compute, noise tolerance, analog vs. digital, and in situ learning New neuromorphic architectures needed to: produce lower energy consumption, potential novel nanostructured materials, and enhanced computation Device and materials properties needed to implement functions such as: hysteresis, stability, and fault tolerance Comparisons of different implementations: spin torque, memristors, resistive switching, phase change, and optical schemes for enhanced breakthroughs in performance, cost, fault tolerance, and/or manufacturability.

  4. Computational 2D Materials Database

    DEFF Research Database (Denmark)

    Rasmussen, Filip Anselm; Thygesen, Kristian Sommer

    2015-01-01

    We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition-metal dichalcogenides and -oxides in the 2H and 1T hexagonal phases. The quasiparticle (QP) band structures with spin-orbit coupling are calculated in the G(0)W(0) approximation...... and used as input to a 2D hydrogenic model to estimate exciton binding energies. Throughout the paper we focus on trends and correlations in the electronic structure rather than detailed analysis of specific materials. All the computed data is available in an open database......., and comparison is made with different density functional theory descriptions. Pitfalls related to the convergence of GW calculations for two-dimensional (2D) materials are discussed together with possible solutions. The monolayer band edge positions relative to vacuum are used to estimate the band alignment...

  5. Materials-by-design: computation, synthesis, and characterization from atoms to structures

    Science.gov (United States)

    Yeo, Jingjie; Jung, Gang Seob; Martín-Martínez, Francisco J.; Ling, Shengjie; Gu, Grace X.; Qin, Zhao; Buehler, Markus J.

    2018-05-01

    In the 50 years that succeeded Richard Feynman’s exposition of the idea that there is ‘plenty of room at the bottom’ for manipulating individual atoms for the synthesis and manufacturing processing of materials, the materials-by-design paradigm is being developed gradually through synergistic integration of experimental material synthesis and characterization with predictive computational modeling and optimization. This paper reviews how this paradigm creates the possibility to develop materials according to specific, rational designs from the molecular to the macroscopic scale. We discuss promising techniques in experimental small-scale material synthesis and large-scale fabrication methods to manipulate atomistic or macroscale structures, which can be designed by computational modeling. These include recombinant protein technology to produce peptides and proteins with tailored sequences encoded by recombinant DNA, self-assembly processes induced by conformational transition of proteins, additive manufacturing for designing complex structures, and qualitative and quantitative characterization of materials at different length scales. We describe important material characterization techniques using numerous methods of spectroscopy and microscopy. We detail numerous multi-scale computational modeling techniques that complements these experimental techniques: DFT at the atomistic scale; fully atomistic and coarse-grain molecular dynamics at the molecular to mesoscale; continuum modeling at the macroscale. Additionally, we present case studies that utilize experimental and computational approaches in an integrated manner to broaden our understanding of the properties of two-dimensional materials and materials based on silk and silk-elastin-like proteins.

  6. Computational Modelling of Materials for Wind Turbine Blades: Selected DTU Wind Energy Activities.

    Science.gov (United States)

    Mikkelsen, Lars Pilgaard; Mishnaevsky, Leon

    2017-11-08

    Computational and analytical studies of degradation of wind turbine blade materials at the macro-, micro-, and nanoscale carried out by the modelling team of the Section Composites and Materials Mechanics, Department of Wind Energy, DTU, are reviewed. Examples of the analysis of the microstructural effects on the strength and fatigue life of composites are shown. Computational studies of degradation mechanisms of wind blade composites under tensile and compressive loading are presented. The effect of hybrid and nanoengineered structures on the performance of the composite was studied in computational experiments as well.

  7. Computational research on lithium ion battery materials

    Science.gov (United States)

    Tang, Ping

    Crystals of LiFePO4 and related materials have recently received a lot of attention due to their very promising use as cathodes in rechargeable lithium ion batteries. This thesis studied the electronic structures of FePO 4 and LiMPO4, where M=Mn, Fe, Co and Ni within the framework of density-functional theory. The first study compared the electronic structures of the LiMPO 4 and FePO4 materials in their electrochemically active olivine form, using the LAPW (linear augmented plane wave) method [1]. A comparison of results for various spin configurations suggested that the ferromagnetic configuration can serve as a useful approximation for studying general features of these systems. The partial densities of states for the LiMPO4 materials are remarkably similar to each other, showing the transition metal 3d states forming narrow bands above the O 2p band. By contrast, in absence of Li, the majority spin transition metal 3d states are well-hybridized with the O 2p band in FePO4. The second study compared the electronic structures of FePO4 in several crystal structures including an olivine, monoclinic, quartz-like, and CrVO4-like form [2,3]. For this work, in addition to the LAPW method, PAW (Projector Augmented Wave) [4], and PWscf (plane-wave pseudopotential) [5] methods were used. By carefully adjusting the computational parameters, very similar results were achieved for the three independent computational methods. Results for the relative stability of the four crystal structures are reported. In addition, partial densities of state analyses show qualitative information about the crystal field splittings and bond hybridizations and help rationalize the understanding of the electrochemical and stability properties of these materials.

  8. Computational Modelling of Materials for Wind Turbine Blades: Selected DTUWind Energy Activities

    DEFF Research Database (Denmark)

    Mikkelsen, Lars Pilgaard; Mishnaevsky, Leon

    2017-01-01

    Computational and analytical studies of degradation of wind turbine blade materials at the macro-, micro-, and nanoscale carried out by the modelling team of the Section Composites and Materials Mechanics, Department of Wind Energy, DTU, are reviewed. Examples of the analysis of the microstructural...... effects on the strength and fatigue life of composites are shown. Computational studies of degradation mechanisms of wind blade composites under tensile and compressive loading are presented. The effect of hybrid and nanoengineered structures on the performance of the composite was studied...

  9. The Effectiveness of Interactive Computer Assisted Modeling in Teaching Study Strategies and Concept Mapping of College Textbook Material.

    Science.gov (United States)

    Mikulecky, Larry

    A study evaluated the effectiveness of a series of print materials and interactive computer-guided study programs designed to lead undergraduate students to apply basic textbook reading and concept mapping strategies to the study of science and social science textbooks. Following field testing with 25 learning skills students, 50 freshman biology…

  10. Improved materials management through client/server computing

    International Nuclear Information System (INIS)

    Brooks, D.; Neilsen, E.; Reagan, R.; Simmons, D.

    1992-01-01

    This paper reports that materials management and procurement impacts every organization within an electric utility from power generation to customer service. An efficient material management and procurement system can help improve productivity and minimize operating costs. It is no longer sufficient to simply automate materials management using inventory control systems. Smart companies are building centralized data warehouses and use the client/server style of computing to provide real time data access. This paper describes how Alabama Power Company, Southern Company Services and Digital Equipment Corporation transformed two existing applications, a purchase order application within DEC's ALL-IN-1 environment and a materials management application within an IBM CICS environment, into a data warehouse - client/server application. An application server is used to overcome incompatibilities between computing environments and provide easy, real-time access to information residing in multi-vendor environments

  11. Computational Nanotechnology Molecular Electronics, Materials and Machines

    Science.gov (United States)

    Srivastava, Deepak; Biegel, Bryan A. (Technical Monitor)

    2002-01-01

    This presentation covers research being performed on computational nanotechnology, carbon nanotubes and fullerenes at the NASA Ames Research Center. Topics cover include: nanomechanics of nanomaterials, nanotubes and composite materials, molecular electronics with nanotube junctions, kinky chemistry, and nanotechnology for solid-state quantum computers using fullerenes.

  12. Computational methods for 2D materials: discovery, property characterization, and application design.

    Science.gov (United States)

    Paul, J T; Singh, A K; Dong, Z; Zhuang, H; Revard, B C; Rijal, B; Ashton, M; Linscheid, A; Blonsky, M; Gluhovic, D; Guo, J; Hennig, R G

    2017-11-29

    The discovery of two-dimensional (2D) materials comes at a time when computational methods are mature and can predict novel 2D materials, characterize their properties, and guide the design of 2D materials for applications. This article reviews the recent progress in computational approaches for 2D materials research. We discuss the computational techniques and provide an overview of the ongoing research in the field. We begin with an overview of known 2D materials, common computational methods, and available cyber infrastructures. We then move onto the discovery of novel 2D materials, discussing the stability criteria for 2D materials, computational methods for structure prediction, and interactions of monolayers with electrochemical and gaseous environments. Next, we describe the computational characterization of the 2D materials' electronic, optical, magnetic, and superconducting properties and the response of the properties under applied mechanical strain and electrical fields. From there, we move on to discuss the structure and properties of defects in 2D materials, and describe methods for 2D materials device simulations. We conclude by providing an outlook on the needs and challenges for future developments in the field of computational research for 2D materials.

  13. Computational Discovery of Materials Using the Firefly Algorithm

    Science.gov (United States)

    Avendaño-Franco, Guillermo; Romero, Aldo

    Our current ability to model physical phenomena accurately, the increase computational power and better algorithms are the driving forces behind the computational discovery and design of novel materials, allowing for virtual characterization before their realization in the laboratory. We present the implementation of a novel firefly algorithm, a population-based algorithm for global optimization for searching the structure/composition space. This novel computation-intensive approach naturally take advantage of concurrency, targeted exploration and still keeping enough diversity. We apply the new method in both periodic and non-periodic structures and we present the implementation challenges and solutions to improve efficiency. The implementation makes use of computational materials databases and network analysis to optimize the search and get insights about the geometric structure of local minima on the energy landscape. The method has been implemented in our software PyChemia, an open-source package for materials discovery. We acknowledge the support of DMREF-NSF 1434897 and the Donors of the American Chemical Society Petroleum Research Fund for partial support of this research under Contract 54075-ND10.

  14. FOREWORD: Computational methodologies for designing materials Computational methodologies for designing materials

    Science.gov (United States)

    Rahman, Talat S.

    2009-02-01

    study dislocation mobility in a covalent material, which can be a very challenging task for a complex material. Trushin et al [11] present a related procedure for understanding atomistic mechanisms and energetics of strain relaxation in heteroepitaxial systems and transitions from the coherent epitaxial (defect free) state to the state containing an isolated defect (localized or extended). To facilitate the simulation of rare events, Fichthorn et al [12] elaborate on the adoption of the bond-boost method for accelerated molecular dynamics (MD) simulation and its application to kinetic phenomena relevant to thin-film growth. They also present the state-bridging bond-boost method to address the dynamics of systems residing in a group of states connected by small energy barriers and separated from the rest of phase space by large barriers. In the genre of accelerated schemes which also seek to address the issue of completeness in the determination of reaction rates we include here the 'off-lattice' self-learning kinetic Monto Carlo method presented by Kara and co-workers [13] and its application to atomic cluster diffusion on fcc(111) surfaces. Further ramifications of the self-learning kinetic Monte Carlo method are presented in the paper by Nandipati et al [14] , who apply the recently developed optimistic synchronous relaxation (OSR) algorithm as well as the semi-rigorous synchronous sublattice (SL) algorithm for parallel computation of the coarsening of islands on fcc(111) surfaces. The above and related methods also lend themselves to the examination of morphological evolution of functional materials. The contribution by Hamouda et al [15] summarizes the effect of impurities on epitaxial growth and on shape evolution of systems. Similarly, using an atomistic lattice-gas model Li et al [16] describes the key features of the complex mounded morphologies which develop during deposition of Ag films on Ag(111) surfaces. Also, using a combination of a Monte Carlo method and

  15. Multiscale paradigms in integrated computational materials science and engineering materials theory, modeling, and simulation for predictive design

    CERN Document Server

    Runge, Keith; Muralidharan, Krishna

    2016-01-01

    This book presents cutting-edge concepts, paradigms, and research highlights in the field of computational materials science and engineering, and provides a fresh, up-to-date perspective on solving present and future materials challenges. The chapters are written by not only pioneers in the fields of computational materials chemistry and materials science, but also experts in multi-scale modeling and simulation as applied to materials engineering. Pedagogical introductions to the different topics and continuity between the chapters are provided to ensure the appeal to a broad audience and to address the applicability of integrated computational materials science and engineering for solving real-world problems.

  16. Design and computation of modern engineering materials

    CERN Document Server

    Altenbach, Holm

    2014-01-01

     The idea of this monograph is to present the latest results related to design and computation of engineering materials and structures. The contributions cover the classical fields of mechanical, civil and materials engineering up to biomechanics and advanced materials processing and optimization. The materials and structures covered can be categorized into modern steels and titanium alloys, composite materials, biological and natural materials, material hybrids and modern joining technologies. Analytical modelling, numerical simulation, the application of state-of-the-art design tools and sophisticated experimental techniques are applied to characterize the performance of materials and to design and optimize structures in different fields of engineering applications.

  17. Radiation Shielding Materials Containing Hydrogen, Boron, and Nitrogen: Systematic Computational and Experimental Study. Phase I

    Science.gov (United States)

    Thibeault, Sheila A.; Fay, Catharine C.; Lowther, Sharon E.; Earle, Kevin D.; Sauti, Godfrey; Kang, Jin Ho; Park, Cheol; McMullen, Amelia M.

    2012-01-01

    The key objectives of this study are to investigate, both computationally and experimentally, which forms, compositions, and layerings of hydrogen, boron, and nitrogen containing materials will offer the greatest shielding in the most structurally robust combination against galactic cosmic radiation (GCR), secondary neutrons, and solar energetic particles (SEP). The objectives and expected significance of this research are to develop a space radiation shielding materials system that has high efficacy for shielding radiation and that also has high strength for load bearing primary structures. Such a materials system does not yet exist. The boron nitride nanotube (BNNT) can theoretically be processed into structural BNNT and used for load bearing structures. Furthermore, the BNNT can be incorporated into high hydrogen polymers and the combination used as matrix reinforcement for structural composites. BNNT's molecular structure is attractive for hydrogen storage and hydrogenation. There are two methods or techniques for introducing hydrogen into BNNT: (1) hydrogen storage in BNNT, and (2) hydrogenation of BNNT (hydrogenated BNNT). In the hydrogen storage method, nanotubes are favored to store hydrogen over particles and sheets because they have much larger surface areas and higher hydrogen binding energy. The carbon nanotube (CNT) and BNNT have been studied as potentially outstanding hydrogen storage materials since 1997. Our study of hydrogen storage in BNNT - as a function of temperature, pressure, and hydrogen gas concentration - will be performed with a hydrogen storage chamber equipped with a hydrogen generator. The second method of introducing hydrogen into BNNT is hydrogenation of BNNT, where hydrogen is covalently bonded onto boron, nitrogen, or both. Hydrogenation of BN and BNNT has been studied theoretically. Hyper-hydrogenated BNNT has been theoretically predicted with hydrogen coverage up to 100% of the individual atoms. This is a higher hydrogen content

  18. Adhesive Bonding to Computer-aided Design/ Computer-aided Manufacturing Esthetic Dental Materials: An Overview.

    Science.gov (United States)

    Awad, Mohamed Moustafa; Alqahtani, H; Al-Mudahi, A; Murayshed, M S; Alrahlah, A; Bhandi, Shilpa H

    2017-07-01

    To review the adhesive bonding to different computer-aided design/computer-aided manufacturing (CAD/CAM) esthetic restorative materials. The use of CAD/CAM esthetic restorative materials has gained popularity in recent years. Several CAD/ CAM esthetic restorative materials are commercially available. Adhesive bonding is a major determinant of success of CAD/ CAM restorations. Review result: An account of the currently available bonding strategies are discussed with their rationale in various CAD/ CAM materials. Different surface treatment methods as well as adhesion promoters can be used to achieve reliable bonding of CAD/CAM restorative materials. Selection of bonding strategy to such material is determined based on its composition. Further evidence is required to evaluate the effect of new surface treatment methods, such as nonthermal atmospheric plasma and self-etching ceramic primer on bonding to different dental ceramics. An understanding of the currently available bonding strategies to CA/CAM materials can help the clinician to select the most indicated system for each category of materials.

  19. Optimizing a reconfigurable material via evolutionary computation

    Science.gov (United States)

    Wilken, Sam; Miskin, Marc Z.; Jaeger, Heinrich M.

    2015-08-01

    Rapid prototyping by combining evolutionary computation with simulations is becoming a powerful tool for solving complex design problems in materials science. This method of optimization operates in a virtual design space that simulates potential material behaviors and after completion needs to be validated by experiment. However, in principle an evolutionary optimizer can also operate on an actual physical structure or laboratory experiment directly, provided the relevant material parameters can be accessed by the optimizer and information about the material's performance can be updated by direct measurements. Here we provide a proof of concept of such direct, physical optimization by showing how a reconfigurable, highly nonlinear material can be tuned to respond to impact. We report on an entirely computer controlled laboratory experiment in which a 6 ×6 grid of electromagnets creates a magnetic field pattern that tunes the local rigidity of a concentrated suspension of ferrofluid and iron filings. A genetic algorithm is implemented and tasked to find field patterns that minimize the force transmitted through the suspension. Searching within a space of roughly 1010 possible configurations, after testing only 1500 independent trials the algorithm identifies an optimized configuration of layered rigid and compliant regions.

  20. Editorial: Modelling and computational challenges in granular materials

    OpenAIRE

    Weinhart, Thomas; Thornton, Anthony Richard; Einav, Itai

    2015-01-01

    This is the editorial for the special issue on “Modelling and computational challenges in granular materials” in the journal on Computational Particle Mechanics (CPM). The issue aims to provide an opportunity for physicists, engineers, applied mathematicians and computational scientists to discuss the current progress and latest advancements in the field of advanced numerical methods and modelling of granular materials. The focus will be on computational methods, improved algorithms and the m...

  1. Advances in Integrated Computational Materials Engineering "ICME"

    Science.gov (United States)

    Hirsch, Jürgen

    The methods of Integrated Computational Materials Engineering that were developed and successfully applied for Aluminium have been constantly improved. The main aspects and recent advances of integrated material and process modeling are simulations of material properties like strength and forming properties and for the specific microstructure evolution during processing (rolling, extrusion, annealing) under the influence of material constitution and process variations through the production process down to the final application. Examples are discussed for the through-process simulation of microstructures and related properties of Aluminium sheet, including DC ingot casting, pre-heating and homogenization, hot and cold rolling, final annealing. New results are included of simulation solution annealing and age hardening of 6xxx alloys for automotive applications. Physically based quantitative descriptions and computer assisted evaluation methods are new ICME methods of integrating new simulation tools also for customer applications, like heat affected zones in welding of age hardening alloys. The aspects of estimating the effect of specific elements due to growing recycling volumes requested also for high end Aluminium products are also discussed, being of special interest in the Aluminium producing industries.

  2. Integrated Computational study of Material Lifetime in a Fusion Reactor Environment

    Energy Technology Data Exchange (ETDEWEB)

    Gilbert, M.; Dudarev, S.; Packer, L.; Zheng, S.; Sublet, J.-C., E-mail: mark.gilbert@ccfe.ac.uk [EURATOM/CCFE Fusion Association, Culham Centre for Fusion Energy, Abingdon (United Kingdom)

    2012-09-15

    Full text: The high-energy, high-intensity neutron fluxes produced by the fusion plasma will have a significant life-limiting impact on reactor components in both experimental and commercial fusion devices. Not only do the neutrons bombarding the materials induce atomic displacement cascades, leading to the accumulation of structural defects, but they also initiate nuclear reactions, which cause transmutation of the elemental atoms. Understanding the implications associated with the resulting compositional changes is one of the key outstanding issues related to fusion energy research. Several complimentary computational techniques have been used to investigate the problem. Firstly, neutron-transport simulations, performed on a reference design for the demonstration fusion power plant (DEMO), quantify the variation in neutron irradiation conditions as a function of geometry. The resulting neutron fluxes and spectra are then used as input into inventory calculations, which allow for the compositional changes of a material to be tracked in time. These calculations reveal that the production of helium (He) gas atoms, whose presence in a material is of particular concern because it can accumulate and cause swelling and embrittlement, will vary significantly, even within the same component of a reactor. Lastly, a density-functional-based model for He-induced grain-boundary embrittlement has been developed to predict the life-limiting consequences associated with relatively low concentrations of He in materials situated at various locations in the DEMO structure. The results suggest that some important fusion materials may be significantly more susceptible to this type of failure than others. (author)

  3. [INVITED] Computational intelligence for smart laser materials processing

    Science.gov (United States)

    Casalino, Giuseppe

    2018-03-01

    Computational intelligence (CI) involves using a computer algorithm to capture hidden knowledge from data and to use them for training ;intelligent machine; to make complex decisions without human intervention. As simulation is becoming more prevalent from design and planning to manufacturing and operations, laser material processing can also benefit from computer generating knowledge through soft computing. This work is a review of the state-of-the-art on the methodology and applications of CI in laser materials processing (LMP), which is nowadays receiving increasing interest from world class manufacturers and 4.0 industry. The focus is on the methods that have been proven effective and robust in solving several problems in welding, cutting, drilling, surface treating and additive manufacturing using the laser beam. After a basic description of the most common computational intelligences employed in manufacturing, four sections, namely, laser joining, machining, surface, and additive covered the most recent applications in the already extensive literature regarding the CI in LMP. Eventually, emerging trends and future challenges were identified and discussed.

  4. Investigational research on the design of computational materials; Keisanki zairyo sekkei no chosa kenkyu

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1998-03-01

    Computer chemistry was investigationally studied. The advance of theoretical chemistry is indispensable to the design of materials, and the theory and high speed computational method are expected which can simulate the real system with more accuracy. It is basic to simulate structures and physical properties of structural molecules and the aggregate, but the meso region, the intermedium region between structural molecules and the aggregate, has became regarded as important. Rough visualization models in high polymer materials and the progress of computational software/hardware of quantum chemistry/molecular dynamics such as catalyst become necessary. Seamless zooming is proposed as a concept of the software which simulates materials from micro/macro/meso viewpoints. Moreover, to make the most of computer chemistry, an integrated system is necessary which generally handles computational software, database, etc. For the development of software, indispensable is the demonstrative verification by a combination of experiments and researchers. Under a commission from NEDO, the investigational research was conducted as a leading study during fiscal 1996 and 1997 to view the course of the research. 17 refs., 37 figs., 5 tabs.

  5. International Conference: Computer-Aided Design of High-Temperature Materials

    National Research Council Canada - National Science Library

    Kalia, Rajiv

    1998-01-01

    .... The conference was attended by experimental and computational materials scientists, and experts in high performance computing and communications from universities, government laboratories, and industries in the U.S., Europe, and Japan...

  6. The microstructure of capsule containing self-healing materials: A micro-computed tomography study

    Energy Technology Data Exchange (ETDEWEB)

    Van Stappen, Jeroen, E-mail: Jeroen.Vanstappen@ugent.be [UGCT/PProGRess, Dept. of Geology, Ghent University, Krijgslaan 281 S8, B-9000 Ghent (Belgium); SIM vzw, Technologiepark 935, B-9052 Zwijnaarde (Belgium); Bultreys, Tom [UGCT/PProGRess, Dept. of Geology, Ghent University, Krijgslaan 281 S8, B-9000 Ghent (Belgium); Gilabert, Francisco A. [Mechanics of Materials and Structures, Dept. of Materials Science and Engineering, Ghent University, Technologiepark Zwijnaarde 903, B-9052 Zwijnaarde (Belgium); SIM vzw, Technologiepark 935, B-9052 Zwijnaarde (Belgium); Hillewaere, Xander K.D. [Polymer Chemistry Research Group, Dept. of Organic and Macromolecular Chemistry, Ghent University, Krijgslaan 281 S4-bis, B-9000 Ghent (Belgium); SIM vzw, Technologiepark 935, B-9052 Zwijnaarde (Belgium); Gómez, David Garoz [Mechanics of Materials and Structures, Dept. of Materials Science and Engineering, Ghent University, Technologiepark Zwijnaarde 903, B-9052 Zwijnaarde (Belgium); SIM vzw, Technologiepark 935, B-9052 Zwijnaarde (Belgium); Van Tittelboom, Kim [Magnel Laboratory for Concrete Research, Dept. of Structural Engineering, Ghent University, Technologiepark Zwijnaarde 904, B-9052 Ghent (Belgium); Dhaene, Jelle [UGCT/Radiation Physics, Dept. of Physics and Astronomy, Ghent University, Proeftuinstraat 86, B-9000 Ghent (Belgium); De Belie, Nele [Magnel Laboratory for Concrete Research, Dept. of Structural Engineering, Ghent University, Technologiepark Zwijnaarde 904, B-9052 Ghent (Belgium); Van Paepegem, Wim [Mechanics of Materials and Structures, Dept. of Materials Science and Engineering, Ghent University, Technologiepark Zwijnaarde 903, B-9052 Zwijnaarde (Belgium); Du Prez, Filip E. [Polymer Chemistry Research Group, Dept. of Organic and Macromolecular Chemistry, Ghent University, Krijgslaan 281 S4-bis, B-9000 Ghent (Belgium); Cnudde, Veerle [UGCT/PProGRess, Dept. of Geology, Ghent University, Krijgslaan 281 S8, B-9000 Ghent (Belgium)

    2016-09-15

    Autonomic self-healing materials are materials with built-in (micro-) capsules or vessels, which upon fracturing release healing agents in order to recover the material's physical and mechanical properties. In order to better understand and engineer these materials, a thorough characterization of the material's microstructural behavior is essential and often overlooked. In this context, micro-computed tomography (μCT) can be used to investigate the three dimensional distribution and (de)bonding of (micro-) capsules in their native state in a polymer system with self-healing properties. Furthermore, in-situ μCT experiments in a self-healing polymer and a self-healing concrete system can elucidate the breakage and leakage behavior of (micro-) capsules at the micrometer scale. While challenges related to image resolution and contrast complicate the characterization in specific cases, non-destructive 3D imaging with μCT is shown to contribute to the understanding of the link between the microstructure and the self-healing behavior of these complex materials. - Highlights: • μCT imaging allows for the analysis of microcapsule distribution patterns in self-healing materials. • μCT allows for qualitative and quantitative measurements of healing agent release from carriers in self-healing materials. • Experimental set-ups can be optimized by changing chemical compounds in the system to ensure maximum quality imaging.

  7. Nanocrystalline material in toroidal cores for current transformer: analytical study and computational simulations

    Directory of Open Access Journals (Sweden)

    Benedito Antonio Luciano

    2005-12-01

    Full Text Available Based on electrical and magnetic properties, such as saturation magnetization, initial permeability, and coercivity, in this work are presented some considerations about the possibilities of applications of nanocrystalline alloys in toroidal cores for current transformers. It is discussed how the magnetic characteristics of the core material affect the performance of the current transformer. From the magnetic characterization and the computational simulations, using the finite element method (FEM, it has been verified that, at the typical CT operation value of flux density, the nanocrystalline alloys properties reinforce the hypothesis that the use of these materials in measurement CT cores can reduce the ratio and phase errors and can also improve its accuracy class.

  8. Soft computing in design and manufacturing of advanced materials

    Science.gov (United States)

    Cios, Krzysztof J.; Baaklini, George Y; Vary, Alex

    1993-01-01

    The potential of fuzzy sets and neural networks, often referred to as soft computing, for aiding in all aspects of manufacturing of advanced materials like ceramics is addressed. In design and manufacturing of advanced materials, it is desirable to find which of the many processing variables contribute most to the desired properties of the material. There is also interest in real time quality control of parameters that govern material properties during processing stages. The concepts of fuzzy sets and neural networks are briefly introduced and it is shown how they can be used in the design and manufacturing processes. These two computational methods are alternatives to other methods such as the Taguchi method. The two methods are demonstrated by using data collected at NASA Lewis Research Center. Future research directions are also discussed.

  9. A high performance scientific cloud computing environment for materials simulations

    Science.gov (United States)

    Jorissen, K.; Vila, F. D.; Rehr, J. J.

    2012-09-01

    We describe the development of a scientific cloud computing (SCC) platform that offers high performance computation capability. The platform consists of a scientific virtual machine prototype containing a UNIX operating system and several materials science codes, together with essential interface tools (an SCC toolset) that offers functionality comparable to local compute clusters. In particular, our SCC toolset provides automatic creation of virtual clusters for parallel computing, including tools for execution and monitoring performance, as well as efficient I/O utilities that enable seamless connections to and from the cloud. Our SCC platform is optimized for the Amazon Elastic Compute Cloud (EC2). We present benchmarks for prototypical scientific applications and demonstrate performance comparable to local compute clusters. To facilitate code execution and provide user-friendly access, we have also integrated cloud computing capability in a JAVA-based GUI. Our SCC platform may be an alternative to traditional HPC resources for materials science or quantum chemistry applications.

  10. Computational methods for coupling microstructural and micromechanical materials response simulations

    Energy Technology Data Exchange (ETDEWEB)

    HOLM,ELIZABETH A.; BATTAILE,CORBETT C.; BUCHHEIT,THOMAS E.; FANG,HUEI ELIOT; RINTOUL,MARK DANIEL; VEDULA,VENKATA R.; GLASS,S. JILL; KNOROVSKY,GERALD A.; NEILSEN,MICHAEL K.; WELLMAN,GERALD W.; SULSKY,DEBORAH; SHEN,YU-LIN; SCHREYER,H. BUCK

    2000-04-01

    Computational materials simulations have traditionally focused on individual phenomena: grain growth, crack propagation, plastic flow, etc. However, real materials behavior results from a complex interplay between phenomena. In this project, the authors explored methods for coupling mesoscale simulations of microstructural evolution and micromechanical response. In one case, massively parallel (MP) simulations for grain evolution and microcracking in alumina stronglink materials were dynamically coupled. In the other, codes for domain coarsening and plastic deformation in CuSi braze alloys were iteratively linked. this program provided the first comparison of two promising ways to integrate mesoscale computer codes. Coupled microstructural/micromechanical codes were applied to experimentally observed microstructures for the first time. In addition to the coupled codes, this project developed a suite of new computational capabilities (PARGRAIN, GLAD, OOF, MPM, polycrystal plasticity, front tracking). The problem of plasticity length scale in continuum calculations was recognized and a solution strategy was developed. The simulations were experimentally validated on stockpile materials.

  11. Continuous Materiality: Through a Hierarchy of Computational Codes

    Directory of Open Access Journals (Sweden)

    Jichen Zhu

    2008-01-01

    Full Text Available The legacy of Cartesian dualism inherent in linguistic theory deeply influences current views on the relation between natural language, computer code, and the physical world. However, the oversimplified distinction between mind and body falls short of capturing the complex interaction between the material and the immaterial. In this paper, we posit a hierarchy of codes to delineate a wide spectrum of continuous materiality. Our research suggests that diagrams in architecture provide a valuable analog for approaching computer code in emergent digital systems. After commenting on ways that Cartesian dualism continues to haunt discussions of code, we turn our attention to diagrams and design morphology. Finally we notice the implications a material understanding of code bears for further research on the relation between human cognition and digital code. Our discussion concludes by noticing several areas that we have projected for ongoing research.

  12. Computed tomography of radioactive objects and materials

    International Nuclear Information System (INIS)

    Sawicka, B.D.; Murphy, R.V.; Tosello, G.; Reynolds, P.W.; Romaniszyn, T.

    1990-01-01

    Computed tomography (CT) has been performed on a number of radioactive objects and materials. Several unique technical problems are associated with CT of radioactive specimens. These include general safety considerations, techniques to reduce background-radiation effects on CT images and selection criteria for the CT source to permit object penetration and to reveal accurate values of material density. In the present paper, three groups of experiments will be described, for objects with low, medium and high levels of radioactivity. CT studies on radioactive specimens will be presented. They include the following: (1) examination of individual ceramic reactor-fuel (uranium dioxide) pellets, (2) examination of fuel samples from the Three Mile Island reactor, (3) examination of a CANDU (CANada Deuterium Uranium: registered trademark) nuclear-fuel bundle which underwent a simulated loss-of-coolant accident resulting in high-temperature damage and (4) examination of a PWR nuclear-reactor fuel assembly. (orig.)

  13. A high performance scientific cloud computing environment for materials simulations

    OpenAIRE

    Jorissen, Kevin; Vila, Fernando D.; Rehr, John J.

    2011-01-01

    We describe the development of a scientific cloud computing (SCC) platform that offers high performance computation capability. The platform consists of a scientific virtual machine prototype containing a UNIX operating system and several materials science codes, together with essential interface tools (an SCC toolset) that offers functionality comparable to local compute clusters. In particular, our SCC toolset provides automatic creation of virtual clusters for parallel computing, including...

  14. Computational Quantum Mechanics for Materials Engineers The EMTO Method and Applications

    CERN Document Server

    Vitos, L

    2007-01-01

    Traditionally, new materials have been developed by empirically correlating their chemical composition, and the manufacturing processes used to form them, with their properties. Until recently, metallurgists have not used quantum theory for practical purposes. However, the development of modern density functional methods means that today, computational quantum mechanics can help engineers to identify and develop novel materials. Computational Quantum Mechanics for Materials Engineers describes new approaches to the modelling of disordered alloys that combine the most efficient quantum-level th

  15. Computer-aided analysis of cutting processes for brittle materials

    Science.gov (United States)

    Ogorodnikov, A. I.; Tikhonov, I. N.

    2017-12-01

    This paper is focused on 3D computer simulation of cutting processes for brittle materials and silicon wafers. Computer-aided analysis of wafer scribing and dicing is carried out with the use of the ANSYS CAE (computer-aided engineering) software, and a parametric model of the processes is created by means of the internal ANSYS APDL programming language. Different types of tool tip geometry are analyzed to obtain internal stresses, such as a four-sided pyramid with an included angle of 120° and a tool inclination angle to the normal axis of 15°. The quality of the workpieces after cutting is studied by optical microscopy to verify the FE (finite-element) model. The disruption of the material structure during scribing occurs near the scratch and propagates into the wafer or over its surface at a short range. The deformation area along the scratch looks like a ragged band, but the stress width is rather low. The theory of cutting brittle semiconductor and optical materials is developed on the basis of the advanced theory of metal turning. The fall of stress intensity along the normal on the way from the tip point to the scribe line can be predicted using the developed theory and with the verified FE model. The crystal quality and dimensions of defects are determined by the mechanics of scratching, which depends on the shape of the diamond tip, the scratching direction, the velocity of the cutting tool and applied force loads. The disunity is a rate-sensitive process, and it depends on the cutting thickness. The application of numerical techniques, such as FE analysis, to cutting problems enhances understanding and promotes the further development of existing machining technologies.

  16. Computer simulation of multi-elemental fusion reactor materials

    International Nuclear Information System (INIS)

    Voertler, K.

    2011-01-01

    Thermonuclear fusion is a sustainable energy solution, in which energy is produced using similar processes as in the sun. In this technology hydrogen isotopes are fused to gain energy and consequently to produce electricity. In a fusion reactor hydrogen isotopes are confined by magnetic fields as ionized gas, the plasma. Since the core plasma is millions of degrees hot, there are special needs for the plasma-facing materials. Moreover, in the plasma the fusion of hydrogen isotopes leads to the production of high energetic neutrons which sets demanding abilities for the structural materials of the reactor. This thesis investigates the irradiation response of materials to be used in future fusion reactors. Interactions of the plasma with the reactor wall leads to the removal of surface atoms, migration of them, and formation of co-deposited layers such as tungsten carbide. Sputtering of tungsten carbide and deuterium trapping in tungsten carbide was investigated in this thesis. As the second topic the primary interaction of the neutrons in the structural material steel was examined. As model materials for steel iron chromium and iron nickel were used. This study was performed theoretically by the means of computer simulations on the atomic level. In contrast to previous studies in the field, in which simulations were limited to pure elements, in this work more complex materials were used, i.e. they were multi-elemental including two or more atom species. The results of this thesis are in the microscale. One of the results is a catalogue of atom species, which were removed from tungsten carbide by the plasma. Another result is e.g. the atomic distributions of defects in iron chromium caused by the energetic neutrons. These microscopic results are used in data bases for multiscale modelling of fusion reactor materials, which has the aim to explain the macroscopic degradation in the materials. This thesis is therefore a relevant contribution to investigate the

  17. Computational simulation of heat transfer in laser melted material flow

    International Nuclear Information System (INIS)

    Shankar, V.; Gnanamuthu, D.

    1986-01-01

    A computational procedure has been developed to study the heat transfer process in laser-melted material flow associated with surface heat treatment of metallic alloys to improve wear-and-tear and corrosion resistance. The time-dependent incompressible Navier-Stokes equations are solved, accounting for both convective and conductive heat transfer processes. The convection, induced by surface tension and high surface temperature gradients, sets up a counterrotating vortex flow within the molten pool. This recirculating material flow is responsible for determining the molten pool shape and the associated cooling rates which affect the solidifying material composition. The numerical method involves an implicit triple-approximate factorization scheme for the energy equation, and an explicit treatment for the momentum and the continuity equations. An experimental setup, using a continuous wave CO 2 laser beam as a heat source, has been carried out to generate data for validation of the computational model. Results in terms of the depth, width, and shape of the molten pool and the heat-affected zone for various power settings and shapes of the laser, and for various travel speeds of the workpiece, compare very well with experimental data. The presence of the surface tension-induced vortex flow is demonstrated

  18. Computational studies on energetic properties of nitrogen-rich ...

    Indian Academy of Sciences (India)

    Computational studies on energetic properties of nitrogen-rich energetic materials with ditetrazoles. LI XIAO-HONGa,b,∗ and ZHANG RUI-ZHOUa. aCollege of Physics and Engineering, Henan University of Science and Technology, Luoyang 471 003, China. bLuoyang Key Laboratory of Photoelectric Functional Materials, ...

  19. Research Update: Computational materials discovery in soft matter

    Directory of Open Access Journals (Sweden)

    Tristan Bereau

    2016-05-01

    Full Text Available Soft matter embodies a wide range of materials, which all share the common characteristics of weak interaction energies determining their supramolecular structure. This complicates structure-property predictions and hampers the direct application of data-driven approaches to their modeling. We present several aspects in which these methods play a role in designing soft-matter materials: drug design as well as information-driven computer simulations, e.g., histogram reweighting. We also discuss recent examples of rational design of soft-matter materials fostered by physical insight and assisted by data-driven approaches. We foresee the combination of data-driven and physical approaches a promising strategy to move the field forward.

  20. Segmentation and quantification of materials with energy discriminating computed tomography: A phantom study

    International Nuclear Information System (INIS)

    Le, Huy Q.; Molloi, Sabee

    2011-01-01

    Purpose: To experimentally investigate whether a computed tomography (CT) system based on CdZnTe (CZT) detectors in conjunction with a least-squares parameter estimation technique can be used to decompose four different materials. Methods: The material decomposition process was divided into a segmentation task and a quantification task. A least-squares minimization algorithm was used to decompose materials with five measurements of the energy dependent linear attenuation coefficients. A small field-of-view energy discriminating CT system was built. The CT system consisted of an x-ray tube, a rotational stage, and an array of CZT detectors. The CZT array was composed of 64 pixels, each of which is 0.8x0.8x3 mm. Images were acquired at 80 kVp in fluoroscopic mode at 50 ms per frame. The detector resolved the x-ray spectrum into energy bins of 22-32, 33-39, 40-46, 47-56, and 57-80 keV. Four phantoms were constructed from polymethylmethacrylate (PMMA), polyethylene, polyoxymethylene, hydroxyapatite, and iodine. Three phantoms were composed of three materials with embedded hydroxyapatite (50, 150, 250, and 350 mg/ml) and iodine (4, 8, 12, and 16 mg/ml) contrast elements. One phantom was composed of four materials with embedded hydroxyapatite (150 and 350 mg/ml) and iodine (8 and 16 mg/ml). Calibrations consisted of PMMA phantoms with either hydroxyapatite (100, 200, 300, 400, and 500 mg/ml) or iodine (5, 15, 25, 35, and 45 mg/ml) embedded. Filtered backprojection and a ramp filter were used to reconstruct images from each energy bin. Material segmentation and quantification were performed and compared between different phantoms. Results: All phantoms were decomposed accurately, but some voxels in the base material regions were incorrectly identified. Average quantification errors of hydroxyapatite/iodine were 9.26/7.13%, 7.73/5.58%, and 12.93/8.23% for the three-material PMMA, polyethylene, and polyoxymethylene phantoms, respectively. The average errors for the four-material

  1. Methods for Computing Accurate Atomic Spin Moments for Collinear and Noncollinear Magnetism in Periodic and Nonperiodic Materials.

    Science.gov (United States)

    Manz, Thomas A; Sholl, David S

    2011-12-13

    The partitioning of electron spin density among atoms in a material gives atomic spin moments (ASMs), which are important for understanding magnetic properties. We compare ASMs computed using different population analysis methods and introduce a method for computing density derived electrostatic and chemical (DDEC) ASMs. Bader and DDEC ASMs can be computed for periodic and nonperiodic materials with either collinear or noncollinear magnetism, while natural population analysis (NPA) ASMs can be computed for nonperiodic materials with collinear magnetism. Our results show Bader, DDEC, and (where applicable) NPA methods give similar ASMs, but different net atomic charges. Because they are optimized to reproduce both the magnetic field and the chemical states of atoms in a material, DDEC ASMs are especially suitable for constructing interaction potentials for atomistic simulations. We describe the computation of accurate ASMs for (a) a variety of systems using collinear and noncollinear spin DFT, (b) highly correlated materials (e.g., magnetite) using DFT+U, and (c) various spin states of ozone using coupled cluster expansions. The computed ASMs are in good agreement with available experimental results for a variety of periodic and nonperiodic materials. Examples considered include the antiferromagnetic metal organic framework Cu3(BTC)2, several ozone spin states, mono- and binuclear transition metal complexes, ferri- and ferro-magnetic solids (e.g., Fe3O4, Fe3Si), and simple molecular systems. We briefly discuss the theory of exchange-correlation functionals for studying noncollinear magnetism. A method for finding the ground state of systems with highly noncollinear magnetism is introduced. We use these methods to study the spin-orbit coupling potential energy surface of the single molecule magnet Fe4C40H52N4O12, which has highly noncollinear magnetism, and find that it contains unusual features that give a new interpretation to experimental data.

  2. Computational Design of Batteries from Materials to Systems

    Energy Technology Data Exchange (ETDEWEB)

    Smith, Kandler A [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Santhanagopalan, Shriram [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Yang, Chuanbo [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Graf, Peter A [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Usseglio Viretta, Francois L [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Li, Qibo [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Finegan, Donal [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Pesaran, Ahmad A [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Yao, Koffi (Pierre) [Argonne National Laboratory; Abraham, Daniel [Argonne National Laboratory; Dees, Dennis [Argonne National Laboratory; Jansen, Andy [Argonne National Laboratory; Mukherjee, Partha [Texas A& M University; Mistry, Aashutosh [Texas A& M University; Verma, Ankit [Texas A& M University; Lamb, Josh [Sandia National Laboratories; Darcy, Eric [NASA

    2017-09-01

    Computer models are helping to accelerate the design and validation of next generation batteries and provide valuable insights not possible through experimental testing alone. Validated 3-D physics-based models exist for predicting electrochemical performance, thermal and mechanical response of cells and packs under normal and abuse scenarios. The talk describes present efforts to make the models better suited for engineering design, including improving their computation speed, developing faster processes for model parameter identification including under aging, and predicting the performance of a proposed electrode material recipe a priori using microstructure models.

  3. Non-Print Social Studies Materials--Elementary School Level.

    Science.gov (United States)

    Lynn, Karen

    Types of non-print social studies materials developed for presentation to, and use by, elementary school students are identified. "Non-print" materials include films, filmstrips, video cassettes, audio recordings, computer databases, telecommunications, and hypertext. An explanation of why elementary school students can benefit from the use of…

  4. Challenges in computational materials science: Multiple scales, multi-physics and evolving discontinuities

    NARCIS (Netherlands)

    Borst, de R.

    2008-01-01

    Novel experimental possibilities together with improvements in computer hardware as well as new concepts in computational mathematics and mechanics in particular multiscale methods are now, in principle, making it possible to derive and compute phenomena and material parameters at a macroscopic

  5. Computational micromechanics of wind blade materials: recent activities at the Materials Research Division, Risoe DTU

    Energy Technology Data Exchange (ETDEWEB)

    Mishnaevsky Jr., L.; Broendsted, P.; Qing, H.; Wang, H.; Soerensen, Bent F. (Technical Univ. of Denmark, Riso National Lab. for Sustainable Energy. Materials Research Div., Roskilde (Denmark)); OEstergaard, R.C. (LM Wind Power Blades, Composite Mechanics, Roskilde (Denmark))

    2010-10-22

    Recent research works in the area of 3D computational microstructural modelling, virtual testing and numerical optimization of wind blade materials, carried out at the Materials Research Division, Rise DTU (Programme Composites and Materials Mechanics) are summarized. The works presented here have been carried out in the framework of several research projects: EU FP6 Upwind, Danida project 'Development of wind energy technologies in Nepal' and SinoDanish project '3D Virtual Testing of composites for wind energy applications' as well as the Framework Program 'Interface design of composite materials' and recently established Danish Centre for Composite Structures and Materials for Wind Turbines. Different groups of materials, which are used or have a potential for use for the wind turbine blades, are modelled with the use of the methods of the computational micromechanics, in particular: (1) glass and carbon fiber reinforced polymer composites used in the large wind turbine blades, (2) different sorts of timber, used in small wind turbines (first of all, in developing countries) and (3) nanoparticle reinforced polymer matrix composites (which have a potential to be used as components for future high strength wind blades). On the basis of the developed 3D microstructural finite element models of these materials, we analyzed the effect of their microstructures on damage resistance, strength and stiffness. The methods of the 3D model design and results of the simulations are discussed in this paper. (Author)

  6. Computational Mechanics for Heterogeneous Materials

    Energy Technology Data Exchange (ETDEWEB)

    Lechman, Jeremy B. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Baczewski, Andrew David [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Bond, Stephen [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Erikson, William W. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Lehoucq, Richard B. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Mondy, Lisa Ann [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Noble, David R. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Pierce, Flint [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Roberts, Christine [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); van Swol, Frank B. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Yarrington, Cole [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2013-11-01

    The subject of this work is the development of models for the numerical simulation of matter, momentum, and energy balance in heterogeneous materials. These are materials that consist of multiple phases or species or that are structured on some (perhaps many) scale(s). By computational mechanics we mean to refer generally to the standard type of modeling that is done at the level of macroscopic balance laws (mass, momentum, energy). We will refer to the flow or flux of these quantities in a generalized sense as transport. At issue here are the forms of the governing equations in these complex materials which are potentially strongly inhomogeneous below some correlation length scale and are yet homogeneous on larger length scales. The question then becomes one of how to model this behavior and what are the proper multi-scale equations to capture the transport mechanisms across scales. To address this we look to the area of generalized stochastic process that underlie the transport processes in homogeneous materials. The archetypal example being the relationship between a random walk or Brownian motion stochastic processes and the associated Fokker-Planck or diffusion equation. Here we are interested in how this classical setting changes when inhomogeneities or correlations in structure are introduced into the problem. Aspects of non-classical behavior need to be addressed, such as non-Fickian behavior of the mean-squared-displacement (MSD) and non-Gaussian behavior of the underlying probability distribution of jumps. We present an experimental technique and apparatus built to investigate some of these issues. We also discuss diffusive processes in inhomogeneous systems, and the role of the chemical potential in diffusion of hard spheres is considered. Also, the relevance to liquid metal solutions is considered. Finally we present an example of how inhomogeneities in material microstructure introduce fluctuations at the meso-scale for a thermal conduction problem

  7. Computation material science of structural-phase transformation in casting aluminium alloys

    Science.gov (United States)

    Golod, V. M.; Dobosh, L. Yu

    2017-04-01

    Successive stages of computer simulation the formation of the casting microstructure under non-equilibrium conditions of crystallization of multicomponent aluminum alloys are presented. On the basis of computer thermodynamics and heat transfer during solidification of macroscale shaped castings are specified the boundary conditions of local heat exchange at mesoscale modeling of non-equilibrium formation the solid phase and of the component redistribution between phases during coalescence of secondary dendrite branches. Computer analysis of structural - phase transitions based on the principle of additive physico-chemical effect of the alloy components in the process of diffusional - capillary morphological evolution of the dendrite structure and the o of local dendrite heterogeneity which stochastic nature and extent are revealed under metallographic study and modeling by the Monte Carlo method. The integrated computational materials science tools at researches of alloys are focused and implemented on analysis the multiple-factor system of casting processes and prediction of casting microstructure.

  8. Analysis of material flow in metal forming processes by using computer simulation and experiment with model material

    International Nuclear Information System (INIS)

    Kim, Heon Young; Kim, Dong Won

    1993-01-01

    The objective of the present study is to analyze material flow in the metal forming processes by using computer simulation and experiment with model material, plasticine. A UBET program is developed to analyze the bulk flow behaviour of various metal forming problems. The elemental strain-hardening effect is considered in an incremental manner and the element system is automatically regenerated at every deforming step in the program. The material flow behaviour in closed-die forging process with rib-web type cavity are analyzed by UBET and elastic-plastic finite element method, and verified by experiments with plasticine. There were good agreements between simulation and experiment. The effect of corner rounding on material flow behavior is investigated in the analysis of backward extrusion with square die. Flat punch indentation process is simulated by UBET, and the results are compared with that of elastic-plastic finite element method. (Author)

  9. Materials and nanosystems : interdisciplinary computational modeling at multiple scales

    International Nuclear Information System (INIS)

    Huber, S.E.

    2014-01-01

    Over the last five decades, computer simulation and numerical modeling have become valuable tools complementing the traditional pillars of science, experiment and theory. In this thesis, several applications of computer-based simulation and modeling shall be explored in order to address problems and open issues in chemical and molecular physics. Attention shall be paid especially to the different degrees of interrelatedness and multiscale-flavor, which may - at least to some extent - be regarded as inherent properties of computational chemistry. In order to do so, a variety of computational methods are used to study features of molecular systems which are of relevance in various branches of science and which correspond to different spatial and/or temporal scales. Proceeding from small to large measures, first, an application in astrochemistry, the investigation of spectroscopic and energetic aspects of carbonic acid isomers shall be discussed. In this respect, very accurate and hence at the same time computationally very demanding electronic structure methods like the coupled-cluster approach are employed. These studies are followed by the discussion of an application in the scope of plasma-wall interaction which is related to nuclear fusion research. There, the interactions of atoms and molecules with graphite surfaces are explored using density functional theory methods. The latter are computationally cheaper than coupled-cluster methods and thus allow the treatment of larger molecular systems, but yield less accuracy and especially reduced error control at the same time. The subsequently presented exploration of surface defects at low-index polar zinc oxide surfaces, which are of interest in materials science and surface science, is another surface science application. The necessity to treat even larger systems of several hundreds of atoms requires the use of approximate density functional theory methods. Thin gold nanowires consisting of several thousands of

  10. Computational Nanotechnology of Molecular Materials, Electronics, and Actuators with Carbon Nanotubes and Fullerenes

    Science.gov (United States)

    Srivastava, Deepak; Menon, Madhu; Cho, Kyeongjae; Biegel, Bryan (Technical Monitor)

    2001-01-01

    The role of computational nanotechnology in developing next generation of multifunctional materials, molecular scale electronic and computing devices, sensors, actuators, and machines is described through a brief review of enabling computational techniques and few recent examples derived from computer simulations of carbon nanotube based molecular nanotechnology.

  11. The Impact and Promise of Open-Source Computational Material for Physics Teaching

    Science.gov (United States)

    Christian, Wolfgang

    2017-01-01

    A computer-based modeling approach to teaching must be flexible because students and teachers have different skills and varying levels of preparation. Learning how to run the ``software du jour'' is not the objective for integrating computational physics material into the curriculum. Learning computational thinking, how to use computation and computer-based visualization to communicate ideas, how to design and build models, and how to use ready-to-run models to foster critical thinking is the objective. Our computational modeling approach to teaching is a research-proven pedagogy that predates computers. It attempts to enhance student achievement through the Modeling Cycle. This approach was pioneered by Robert Karplus and the SCIS Project in the 1960s and 70s and later extended by the Modeling Instruction Program led by Jane Jackson and David Hestenes at Arizona State University. This talk describes a no-cost open-source computational approach aligned with a Modeling Cycle pedagogy. Our tools, curricular material, and ready-to-run examples are freely available from the Open Source Physics Collection hosted on the AAPT-ComPADRE digital library. Examples will be presented.

  12. Computed temperature profile in materials exposed to gamma radiation

    Energy Technology Data Exchange (ETDEWEB)

    Ping, Tso Chin; Choong, Yap Siew; Seon, Chan Kam

    1987-06-01

    Computed temperature profiles are presented for the materials of lead, steel, concrete and water in curved shells, when they are exposed to gamma radiation. The results are based on the usual simplified theory of thermal conduction with an exponential heat source.

  13. Nanostructured interfaces for enhancing mechanical properties of composites: Computational micromechanical studies

    DEFF Research Database (Denmark)

    Mishnaevsky, Leon

    2015-01-01

    Computational micromechanical studies of the effect of nanostructuring and nanoengineering of interfaces, phase and grain boundaries of materials on the mechanical properties and strength of materials and the potential of interface nanostructuring to enhance the materials properties are reviewed....

  14. Integrated Computational Material Engineering Technologies for Additive Manufacturing, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — QuesTek Innovations, a pioneer in Integrated Computational Materials Engineering (ICME) and a Tibbetts Award recipient, is teaming with University of Pittsburgh,...

  15. COMPUTER MODELING OF STRUCTURAL - CONCENTRATION CHARACTERISTICS OF BUILDING COMPOSITE MATERIALS

    Directory of Open Access Journals (Sweden)

    I. I. Zaripova

    2015-09-01

    Full Text Available In the article the computer modeling of structural and concentration characteristics of the building composite material on the basis of the theory of the package. The main provisions of the algorithmon the basis of which it was possible to get the package with a significant number of packaged elements, making it more representative in comparison with existing analogues modeling. We describe the modeled area related areas, the presence of which determines the possibility of a percolation process, which in turn makes it possible to study and management of individual properties of the composite material of construction. As an example of the construction of a composite material is considered concrete that does not exclude the possibility of using algorithms and modeling results of similar studies for composite matrix type (matrix of the same material and distributed in a certain way by volume particles of another substance. Based on modeling results can be manufactured parts and construction elementsfor various purposes with improved technical characteristics (by controlling the concentration composition substance.

  16. SiC2 siligraphene as a promising anchoring material for lithium-sulfur batteries: a computational study

    Science.gov (United States)

    Zhao, Yuming; Zhao, Jingxiang; Cai, Qinghai

    2018-05-01

    The development of stable and effective anchoring materials to immobilize the soluble lithium polysulfide (Li2Sn) species for suppressing their shuttle effects is vital for the large-scale practical applications of lithium-sulfur (Li-S) batteries. Here, by means of density functional theory (DFT) computations, the potential applications of the experimentally available SiC2 siligraphene (g-SiC2) as an anchoring material of Li-S batteries are systemically investigated. Our results reveal that g-SiC2 exhibits remarkable but not strong binding strength for the soluble Li2Sn species due to the S-Si and Li-C interactions. Especially, the intactness of the Li2Sn species and the good conductance of g-SiC2 can be well preserved after anchoring the Li2Sn species. The further comparative research demonstrate that g-SiC2 is superior to other siligraphenes, enabling it to be a very promising material as an ideal anchoring material for the immobilization of soluble Li2Sn species to avoid their dissolution into electrolyte.

  17. Computational techniques in tribology and material science at the atomic level

    Science.gov (United States)

    Ferrante, J.; Bozzolo, G. H.

    1992-01-01

    Computations in tribology and material science at the atomic level present considerable difficulties. Computational techniques ranging from first-principles to semi-empirical and their limitations are discussed. Example calculations of metallic surface energies using semi-empirical techniques are presented. Finally, application of the methods to calculation of adhesion and friction are presented.

  18. Transient computational homogenization for heterogeneous materials under dynamic excitation

    NARCIS (Netherlands)

    Pham, N.K.H.; Kouznetsova, V.; Geers, M.G.D.

    2013-01-01

    This paper presents a novel transient computational homogenization procedure that is suitable for the modelling of the evolution in space and in time of materials with non-steady state microstructure, such as metamaterials. This transient scheme is an extension of the classical (first-order)

  19. ICAN Computer Code Adapted for Building Materials

    Science.gov (United States)

    Murthy, Pappu L. N.

    1997-01-01

    The NASA Lewis Research Center has been involved in developing composite micromechanics and macromechanics theories over the last three decades. These activities have resulted in several composite mechanics theories and structural analysis codes whose applications range from material behavior design and analysis to structural component response. One of these computer codes, the Integrated Composite Analyzer (ICAN), is designed primarily to address issues related to designing polymer matrix composites and predicting their properties - including hygral, thermal, and mechanical load effects. Recently, under a cost-sharing cooperative agreement with a Fortune 500 corporation, Master Builders Inc., ICAN was adapted to analyze building materials. The high costs and technical difficulties involved with the fabrication of continuous-fiber-reinforced composites sometimes limit their use. Particulate-reinforced composites can be thought of as a viable alternative. They are as easily processed to near-net shape as monolithic materials, yet have the improved stiffness, strength, and fracture toughness that is characteristic of continuous-fiber-reinforced composites. For example, particlereinforced metal-matrix composites show great potential for a variety of automotive applications, such as disk brake rotors, connecting rods, cylinder liners, and other hightemperature applications. Building materials, such as concrete, can be thought of as one of the oldest materials in this category of multiphase, particle-reinforced materials. The adaptation of ICAN to analyze particle-reinforced composite materials involved the development of new micromechanics-based theories. A derivative of the ICAN code, ICAN/PART, was developed and delivered to Master Builders Inc. as a part of the cooperative activity.

  20. Computational Materials Science and Chemistry: Accelerating Discovery and Innovation through Simulation-Based Engineering and Science

    Energy Technology Data Exchange (ETDEWEB)

    Crabtree, George [Argonne National Lab. (ANL), Argonne, IL (United States); Glotzer, Sharon [University of Michigan; McCurdy, Bill [University of California Davis; Roberto, Jim [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

    2010-07-26

    This report is based on a SC Workshop on Computational Materials Science and Chemistry for Innovation on July 26-27, 2010, to assess the potential of state-of-the-art computer simulations to accelerate understanding and discovery in materials science and chemistry, with a focus on potential impacts in energy technologies and innovation. The urgent demand for new energy technologies has greatly exceeded the capabilities of today's materials and chemical processes. To convert sunlight to fuel, efficiently store energy, or enable a new generation of energy production and utilization technologies requires the development of new materials and processes of unprecedented functionality and performance. New materials and processes are critical pacing elements for progress in advanced energy systems and virtually all industrial technologies. Over the past two decades, the United States has developed and deployed the world's most powerful collection of tools for the synthesis, processing, characterization, and simulation and modeling of materials and chemical systems at the nanoscale, dimensions of a few atoms to a few hundred atoms across. These tools, which include world-leading x-ray and neutron sources, nanoscale science facilities, and high-performance computers, provide an unprecedented view of the atomic-scale structure and dynamics of materials and the molecular-scale basis of chemical processes. For the first time in history, we are able to synthesize, characterize, and model materials and chemical behavior at the length scale where this behavior is controlled. This ability is transformational for the discovery process and, as a result, confers a significant competitive advantage. Perhaps the most spectacular increase in capability has been demonstrated in high performance computing. Over the past decade, computational power has increased by a factor of a million due to advances in hardware and software. This rate of improvement, which shows no sign of

  1. Advances in computational dynamics of particles, materials and structures a unified approach

    CERN Document Server

    Har, Jason

    2012-01-01

    Computational methods for the modeling and simulation of the dynamic response and behavior of particles, materials and structural systems have had a profound influence on science, engineering and technology. Complex science and engineering applications dealing with complicated structural geometries and materials that would be very difficult to treat using analytical methods have been successfully simulated using computational tools. With the incorporation of quantum, molecular and biological mechanics into new models, these methods are poised to play an even bigger role in the future. Ad

  2. Copyright and Computer Generated Materials – Is it Time to Reboot the Discussion About Authorship?

    Directory of Open Access Journals (Sweden)

    Anne Fitzgerald

    2013-12-01

    Full Text Available Computer generated materials are ubiquitous and we encounter them on a daily basis, even though most people are unaware that this is the case. Blockbuster movies, television weather reports and telephone directories all include material that is produced by utilising computer technologies. Copyright protection for materials generated by a programmed computer was considered by the Federal Court and Full Court of the Federal Court in Telstra Corporation Limited v Phone Directories Company Pty Ltd.  The court held that the White and Yellow pages telephone directories produced by Telstra and its subsidiary, Sensis, were not protected by copyright because they were computer-generated works which lacked the requisite human authorship.The Copyright Act 1968 (Cth does not contain specific provisions on the subsistence of copyright in computer-generated materials. Although the issue of copyright protection for computer-generated materials has been examined in Australia on two separate occasions by independently-constituted Copyright Law Review Committees over a period of 10 years (1988 to 1998, the Committees’ recommendations for legislative clarification by the enactment of specific amendments to the Copyright Act have not yet been implemented and the legal position remains unclear. In the light of the decision of the Full Federal Court in Telstra v Phone Directories it is timely to consider whether specific provisions should be enacted to clarify the position of computer-generated works under copyright law and, in particular, whether the requirement of human authorship for original works protected under Part III of the Copyright Act should now be reconceptualised to align with the realities of how copyright materials are created in the digital era.

  3. Li14P2O3N6 and Li7PN4: Computational study of two nitrogen rich crystalline LiPON electrolyte materials

    Science.gov (United States)

    Al-Qawasmeh, Ahmad; Holzwarth, N. A. W.

    2017-10-01

    Two lithium oxonitridophosphate materials are computationally examined and found to be promising solid electrolytes for possible use in all solid-state batteries having metallic Li anodes - Li14P2O3N6 and Li7PN4. The first principles simulations are in good agreement with the structural analyses reported in the literature for these materials and the computed total energies indicate that both materials are stable with respect to decomposition into binary and ternary products. The computational results suggest that both materials are likely to form metastable interfaces with Li metal. The simulations also find both materials to have Li ion migration activation energies comparable or smaller than those of related Li ion electrolyte materials. Specifically, for Li7PN4, the experimentally measured activation energy can be explained by the migration of a Li ion vacancy stabilized by a small number of O2- ions substituting for N3- ions. For Li14P2O3N6, the activation energy for Li ion migration has not yet been experimentally measured, but simulations predict it to be smaller than that measured for Li7PN4.

  4. Artist Material BRDF Database for Computer Graphics Rendering

    Science.gov (United States)

    Ashbaugh, Justin C.

    The primary goal of this thesis was to create a physical library of artist material samples. This collection provides necessary data for the development of a gonio-imaging system for use in museums to more accurately document their collections. A sample set was produced consisting of 25 panels and containing nearly 600 unique samples. Selected materials are representative of those commonly used by artists both past and present. These take into account the variability in visual appearance resulting from the materials and application techniques used. Five attributes of variability were identified including medium, color, substrate, application technique and overcoat. Combinations of these attributes were selected based on those commonly observed in museum collections and suggested by surveying experts in the field. For each sample material, image data is collected and used to measure an average bi-directional reflectance distribution function (BRDF). The results are available as a public-domain image and optical database of artist materials at art-si.org. Additionally, the database includes specifications for each sample along with other information useful for computer graphics rendering such as the rectified sample images and normal maps.

  5. Material focus

    DEFF Research Database (Denmark)

    Sokoler, Tomas; Vallgårda, Anna K. A.

    2009-01-01

    In this paper we build on the notion of computational composites, which hold a material perspective on computational technology. We argue that a focus on the material aspects of the technology could be a fruitful approach to achieve new expressions and to gain a new view on the technology's role...... in design. We study two of the computer's material properties: computed causality and connectability and through developing two computational composites that utilize these properties we begin to explore their potential expressions....

  6. Computer Assisted Language Learning. Routledge Studies in Computer Assisted Language Learning

    Science.gov (United States)

    Pennington, Martha

    2011-01-01

    Computer-assisted language learning (CALL) is an approach to language teaching and learning in which computer technology is used as an aid to the presentation, reinforcement and assessment of material to be learned, usually including a substantial interactive element. This books provides an up-to date and comprehensive overview of…

  7. Theory, Modeling, Software and Hardware Development for Analytical and Computational Materials Science

    Science.gov (United States)

    Young, Gerald W.; Clemons, Curtis B.

    2004-01-01

    The focus of this Cooperative Agreement between the Computational Materials Laboratory (CML) of the Processing Science and Technology Branch of the NASA Glenn Research Center (GRC) and the Department of Theoretical and Applied Mathematics at The University of Akron was in the areas of system development of the CML workstation environment, modeling of microgravity and earth-based material processing systems, and joint activities in laboratory projects. These efforts complement each other as the majority of the modeling work involves numerical computations to support laboratory investigations. Coordination and interaction between the modelers, system analysts, and laboratory personnel are essential toward providing the most effective simulations and communication of the simulation results. Toward these means, The University of Akron personnel involved in the agreement worked at the Applied Mathematics Research Laboratory (AMRL) in the Department of Theoretical and Applied Mathematics while maintaining a close relationship with the personnel of the Computational Materials Laboratory at GRC. Network communication between both sites has been established. A summary of the projects we undertook during the time period 9/1/03 - 6/30/04 is included.

  8. Computer system for International Reactor Pressure Vessel Materials Database support

    International Nuclear Information System (INIS)

    Arutyunjan, R.; Kabalevsky, S.; Kiselev, V.; Serov, A.

    1997-01-01

    This report presents description of the computer tools for support of International Reactor Pressure Vessel Materials Database developed at IAEA. Work was focused on raw, qualified, processed materials data, search, retrieval, analysis, presentation and export possibilities of data. Developed software has the following main functions: provides software tools for querying and search of any type of data in the database; provides the capability to update the existing information in the database; provides the capability to present and print selected data; provides the possibility of export on yearly basis the run-time IRPVMDB with raw, qualified and processed materials data to Database members; provides the capability to export any selected sets of raw, qualified, processed materials data

  9. HIGH-PERFORMANCE COMPUTING FOR THE STUDY OF EARTH AND ENVIRONMENTAL SCIENCE MATERIALS USING SYNCHROTRON X-RAY COMPUTED MICROTOMOGRAPHY

    International Nuclear Information System (INIS)

    FENG, H.; JONES, K.W.; MCGUIGAN, M.; SMITH, G.J.; SPILETIC, J.

    2001-01-01

    Synchrotron x-ray computed microtomography (CMT) is a non-destructive method for examination of rock, soil, and other types of samples studied in the earth and environmental sciences. The high x-ray intensities of the synchrotron source make possible the acquisition of tomographic volumes at a high rate that requires the application of high-performance computing techniques for data reconstruction to produce the three-dimensional volumes, for their visualization, and for data analysis. These problems are exacerbated by the need to share information between collaborators at widely separated locations over both local and tide-area networks. A summary of the CMT technique and examples of applications are given here together with a discussion of the applications of high-performance computing methods to improve the experimental techniques and analysis of the data

  10. HIGH-PERFORMANCE COMPUTING FOR THE STUDY OF EARTH AND ENVIRONMENTAL SCIENCE MATERIALS USING SYNCHROTRON X-RAY COMPUTED MICROTOMOGRAPHY.

    Energy Technology Data Exchange (ETDEWEB)

    FENG,H.; JONES,K.W.; MCGUIGAN,M.; SMITH,G.J.; SPILETIC,J.

    2001-10-12

    Synchrotron x-ray computed microtomography (CMT) is a non-destructive method for examination of rock, soil, and other types of samples studied in the earth and environmental sciences. The high x-ray intensities of the synchrotron source make possible the acquisition of tomographic volumes at a high rate that requires the application of high-performance computing techniques for data reconstruction to produce the three-dimensional volumes, for their visualization, and for data analysis. These problems are exacerbated by the need to share information between collaborators at widely separated locations over both local and tide-area networks. A summary of the CMT technique and examples of applications are given here together with a discussion of the applications of high-performance computing methods to improve the experimental techniques and analysis of the data.

  11. Computer programs of information processing of nuclear physical methods as a demonstration material in studying nuclear physics and numerical methods

    Science.gov (United States)

    Bateev, A. B.; Filippov, V. P.

    2017-01-01

    The principle possibility of using computer program Univem MS for Mössbauer spectra fitting as a demonstration material at studying such disciplines as atomic and nuclear physics and numerical methods by students is shown in the article. This program is associated with nuclear-physical parameters such as isomer (or chemical) shift of nuclear energy level, interaction of nuclear quadrupole moment with electric field and of magnetic moment with surrounded magnetic field. The basic processing algorithm in such programs is the Least Square Method. The deviation of values of experimental points on spectra from the value of theoretical dependence is defined on concrete examples. This value is characterized in numerical methods as mean square deviation. The shape of theoretical lines in the program is defined by Gaussian and Lorentzian distributions. The visualization of the studied material on atomic and nuclear physics can be improved by similar programs of the Mössbauer spectroscopy, X-ray Fluorescence Analyzer or X-ray diffraction analysis.

  12. The Effects of Computer Assisted Instruction Materials on Approximate Number Skills of Students with Dyscalculia

    Science.gov (United States)

    Mutlu, Yilmaz; Akgün, Levent

    2017-01-01

    The aim of this study is to examine the effects of computer assisted instruction materials on approximate number skills of students with mathematics learning difficulties. The study was carried out with pretest-posttest quasi experimental method with a single subject. The participants of the study consist of a girl and two boys who attend 3rd…

  13. DESIGN OF MANUAL MATERIAL HANDLING SYSTEM THROUGH COMPUTER AIDED ERGONOMICS: A CASE STUDY AT BDTSC TEXTILE FIRM

    Directory of Open Access Journals (Sweden)

    Amare Matebu

    2014-12-01

    Full Text Available Designing of lifting, pushing and pulling activities based on the physical and physiological capabilities of the operators is essential. The purpose of this study is to analyze manual material handling (MMH working posture of the operators using 3D Static Strength Prediction Program (3DSSPP software and to identify major areas causing long last injury of operators. The research has investigated the fit between the demands of tasks and the capabilities of operators. At the existing situations, the actual capabilities of operators have been computed with the help of 3DSSPP software and compared with NIOSH standards. Accordingly, operators' working posture is at an unacceptable position that exposes them for musculoskeletal disorders. Then, after the improvement of the design of MMH device (cart's roller, the result showed that the forces required by the operators to push and pull the sliver cans have been reduced from 931.77 Newton to 194.23 Newton. Furthermore, improvement of MMH cart's roller has reduced the awkward posture of operators and the risk of musculoskeletal disorders. The improved manual material handling design also saves about 1828.40 ETB per month for the company.

  14. A computational study of high entropy alloys

    Science.gov (United States)

    Wang, Yang; Gao, Michael; Widom, Michael; Hawk, Jeff

    2013-03-01

    As a new class of advanced materials, high-entropy alloys (HEAs) exhibit a wide variety of excellent materials properties, including high strength, reasonable ductility with appreciable work-hardening, corrosion and oxidation resistance, wear resistance, and outstanding diffusion-barrier performance, especially at elevated and high temperatures. In this talk, we will explain our computational approach to the study of HEAs that employs the Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) method. The KKR-CPA method uses Green's function technique within the framework of multiple scattering theory and is uniquely designed for the theoretical investigation of random alloys from the first principles. The application of the KKR-CPA method will be discussed as it pertains to the study of structural and mechanical properties of HEAs. In particular, computational results will be presented for AlxCoCrCuFeNi (x = 0, 0.3, 0.5, 0.8, 1.0, 1.3, 2.0, 2.8, and 3.0), and these results will be compared with experimental information from the literature.

  15. Development of integrated platform for computational material design

    Energy Technology Data Exchange (ETDEWEB)

    Kiyoshi, Matsubara; Kumi, Itai; Nobutaka, Nishikawa; Akifumi, Kato [Center for Computational Science and Engineering, Fuji Research Institute Corporation (Japan); Hideaki, Koike [Advance Soft Corporation (Japan)

    2003-07-01

    The goal of our project is to design and develop a problem-solving environment (PSE) that will help computational scientists and engineers develop large complicated application software and simulate complex phenomena by using networking and parallel computing. The integrated platform, which is designed for PSE in the Japanese national project of Frontier Simulation Software for Industrial Science, is defined by supporting the entire range of problem solving activity from program formulation and data setup to numerical simulation, data management, and visualization. A special feature of our integrated platform is based on a new architecture called TASK FLOW. It integrates the computational resources such as hardware and software on the network and supports complex and large-scale simulation. This concept is applied to computational material design and the project 'comprehensive research for modeling, analysis, control, and design of large-scale complex system considering properties of human being'. Moreover this system will provide the best solution for developing large and complicated software and simulating complex and large-scaled phenomena in computational science and engineering. A prototype has already been developed and the validation and verification of an integrated platform will be scheduled by using the prototype in 2003. In the validation and verification, fluid-structure coupling analysis system for designing an industrial machine will be developed on the integrated platform. As other examples of validation and verification, integrated platform for quantum chemistry and bio-mechanical system are planned.

  16. Development of integrated platform for computational material design

    International Nuclear Information System (INIS)

    Kiyoshi, Matsubara; Kumi, Itai; Nobutaka, Nishikawa; Akifumi, Kato; Hideaki, Koike

    2003-01-01

    The goal of our project is to design and develop a problem-solving environment (PSE) that will help computational scientists and engineers develop large complicated application software and simulate complex phenomena by using networking and parallel computing. The integrated platform, which is designed for PSE in the Japanese national project of Frontier Simulation Software for Industrial Science, is defined by supporting the entire range of problem solving activity from program formulation and data setup to numerical simulation, data management, and visualization. A special feature of our integrated platform is based on a new architecture called TASK FLOW. It integrates the computational resources such as hardware and software on the network and supports complex and large-scale simulation. This concept is applied to computational material design and the project 'comprehensive research for modeling, analysis, control, and design of large-scale complex system considering properties of human being'. Moreover this system will provide the best solution for developing large and complicated software and simulating complex and large-scaled phenomena in computational science and engineering. A prototype has already been developed and the validation and verification of an integrated platform will be scheduled by using the prototype in 2003. In the validation and verification, fluid-structure coupling analysis system for designing an industrial machine will be developed on the integrated platform. As other examples of validation and verification, integrated platform for quantum chemistry and bio-mechanical system are planned

  17. Teaching Concept Mapping and University Level Study Strategies Using Computers.

    Science.gov (United States)

    Mikulecky, Larry; And Others

    1989-01-01

    Assesses the utility and effectiveness of three interactive computer programs and associated print materials in instructing and modeling for undergraduates how to comprehend and reconceptualize scientific textbook material. Finds that "how to" reading strategies can be taught via computer and transferred to new material. (RS)

  18. Integrated Computational Materials Engineering (ICME) for Third Generation Advanced High-Strength Steel Development

    Energy Technology Data Exchange (ETDEWEB)

    Savic, Vesna; Hector, Louis G.; Ezzat, Hesham; Sachdev, Anil K.; Quinn, James; Krupitzer, Ronald; Sun, Xin

    2015-06-01

    This paper presents an overview of a four-year project focused on development of an integrated computational materials engineering (ICME) toolset for third generation advanced high-strength steels (3GAHSS). Following a brief look at ICME as an emerging discipline within the Materials Genome Initiative, technical tasks in the ICME project will be discussed. Specific aims of the individual tasks are multi-scale, microstructure-based material model development using state-of-the-art computational and experimental techniques, forming, toolset assembly, design optimization, integration and technical cost modeling. The integrated approach is initially illustrated using a 980 grade transformation induced plasticity (TRIP) steel, subject to a two-step quenching and partitioning (Q&P) heat treatment, as an example.

  19. Computational materials design for energy applications

    Science.gov (United States)

    Ozolins, Vidvuds

    2013-03-01

    General adoption of sustainable energy technologies depends on the discovery and development of new high-performance materials. For instance, waste heat recovery and electricity generation via the solar thermal route require bulk thermoelectrics with a high figure of merit (ZT) and thermal stability at high-temperatures. Energy recovery applications (e.g., regenerative braking) call for the development of rapidly chargeable systems for electrical energy storage, such as electrochemical supercapacitors. Similarly, use of hydrogen as vehicular fuel depends on the ability to store hydrogen at high volumetric and gravimetric densities, as well as on the ability to extract it at ambient temperatures at sufficiently rapid rates. We will discuss how first-principles computational methods based on quantum mechanics and statistical physics can drive the understanding, improvement and prediction of new energy materials. We will cover prediction and experimental verification of new earth-abundant thermoelectrics, transition metal oxides for electrochemical supercapacitors, and kinetics of mass transport in complex metal hydrides. Research has been supported by the US Department of Energy under grant Nos. DE-SC0001342, DE-SC0001054, DE-FG02-07ER46433, and DE-FC36-08GO18136.

  20. A study on a nano-scale materials simulation using a PC cluster

    International Nuclear Information System (INIS)

    Choi, Deok Kee; Ryu, Han Kyu

    2002-01-01

    Not a few scientists have paid attention to application of molecular dynamics to chemistry, biology and physics. With recent popularity of nano technology, nano-scale analysis has become a major subject in various engineering fields. A underlying nano scale analysis is based on classical molecular theories representing molecular dynamics. Based on Newton's law of motions of particles, the movement of each particles is to be determined by numerical integrations. As the size of computation is closely related with the number of molecules, materials simulation takes up huge amount of computer resources so that it is not until recent days that the application of molecular dynamics to materials simulations draw some attention from many researchers. Thanks to high-performance computers, materials simulation via molecular dynamics looks promising. In this study, a PC cluster consisting of multiple commodity PCs is established and nano scale materials simulations are carried out. Micro-sized crack propagation inside a nano material is displayed by the simulation

  1. Computational simulation of materials notes for lectures given at UCSB, May 1996--June 1996

    Energy Technology Data Exchange (ETDEWEB)

    LeSar, R.

    1997-01-01

    This report presents information from a lecture given on the computational simulation of materials. The purpose is to introduce modern computerized simulation methods for materials properties and response.

  2. Computing and Material

    DEFF Research Database (Denmark)

    Ramsgaard Thomsen, Mette; Tamke, Martin

    2013-01-01

    The digital is often said to bring us away from material. The adverse is true: digital design and fabrication grants new interfaces towards material and allows architectural design to engage with material on architectural scale in a way that is further reaching than ever before....

  3. Computational and Experimental Insight Into Single-Molecule Piezoelectric Materials

    Science.gov (United States)

    Marvin, Christopher Wayne

    Piezoelectric materials allow for the harvesting of ambient waste energy from the environment. Producing lightweight, highly responsive materials is a challenge for this type of material, requiring polymer, foam, or bio-inspired materials. In this dissertation, I explore the origin of the piezoelectric effect in single molecules through density functional theory (DFT), analyze the piezoresponse of bio-inspired peptidic materials through the use of atomic and piezoresponse force microscopy (AFM and PFM), and develop a novel class of materials combining flexible polyurethane foams and non-piezoelectric, polar dopants. For the DFT calculations, functional group, regiochemical, and heteroatom derivatives of [6]helicene were examined for their influence on the piezoelectric response. An aza[6]helicene derivative was found to have a piezoelectric response (108 pm/V) comparable to ceramics such as lead zirconium titanate (200+ pm/V). These computed materials have the possibility to compete with current field-leading piezomaterials such as lead zirconium titanate (PZT), zinc oxide (ZnO), and polyvinylidene difluoride (PVDF) and its derivatives. The use of AFM/PFM allows for the demonstration of the piezoelectric effect of the selfassembled monolayer (SAM) peptidic systems. Through PFM, the influence that the helicity and sequence of the peptide has on the overall response of the molecule can be analyzed. Finally, development of a novel class of piezoelectrics, the foam-based materials, expands the current understanding of the qualities required for a piezoelectric material from ceramic and rigid materials to more flexible, organic materials. Through the exploration of these novel types of piezoelectric materials, new design rules and figures of merit have been developed.

  4. RADTRAN II: revised computer code to analyze transportation of radioactive material

    International Nuclear Information System (INIS)

    Taylor, J.M.; Daniel, S.L.

    1982-10-01

    A revised and updated version of the RADTRAN computer code is presented. This code has the capability to predict the radiological impacts associated with specific schemes of radioactive material shipments and mode specific transport variables

  5. Computational screening of new inorganic materials for highly efficient solar energy conversion

    DEFF Research Database (Denmark)

    Kuhar, Korina

    2017-01-01

    in solar cells convert solar energy into electricity, and PC uses harvested energy to conduct chemical reactions, such as splitting water into oxygen and, more importantly, hydrogen, also known as the fuel of the future. Further progress in both PV and PC fields is mostly limited by the flaws in materials...... materials. In this work a high-throughput computational search for suitable absorbers for PV and PC applications is presented. A set of descriptors has been developed, such that each descriptor targets an important property or issue of a good solar energy conversion material. The screening study...... that we have access to. Despite the vast amounts of energy at our disposal, we are not able to harvest this solar energy efficiently. Currently, there are a few ways of converting solar power into usable energy, such as photovoltaics (PV) or photoelectrochemical generation of fuels (PC). PV processes...

  6. Computer-Aided Design of Materials for use under High Temperature Operating Condition

    Energy Technology Data Exchange (ETDEWEB)

    Rajagopal, K. R.; Rao, I. J.

    2010-01-31

    The procedures in place for producing materials in order to optimize their performance with respect to creep characteristics, oxidation resistance, elevation of melting point, thermal and electrical conductivity and other thermal and electrical properties are essentially trial and error experimentation that tend to be tremendously time consuming and expensive. A computational approach has been developed that can replace the trial and error procedures in order that one can efficiently design and engineer materials based on the application in question can lead to enhanced performance of the material, significant decrease in costs and cut down the time necessary to produce such materials. The work has relevance to the design and manufacture of turbine blades operating at high operating temperature, development of armor and missiles heads; corrosion resistant tanks and containers, better conductors of electricity, and the numerous other applications that are envisaged for specially structured nanocrystalline solids. A robust thermodynamic framework is developed within which the computational approach is developed. The procedure takes into account microstructural features such as the dislocation density, lattice mismatch, stacking faults, volume fractions of inclusions, interfacial area, etc. A robust model for single crystal superalloys that takes into account the microstructure of the alloy within the context of a continuum model is developed. Having developed the model, we then implement in a computational scheme using the software ABAQUS/STANDARD. The results of the simulation are compared against experimental data in realistic geometries.

  7. Investigations into radiation damages of reactor materials by computer simulation

    International Nuclear Information System (INIS)

    Bronnikov, V.A.

    2004-01-01

    Data on the state of works in European countries in the field of computerized simulation of radiation damages of reactor materials under the context of the international projects ITEM (European Database for Multiscale Modelling) and SIRENA (Simulation of Radiation Effects in Zr-Nb alloys) - computerized simulation of stress corrosion when contact of Zr-Nb alloys with iodine are presented. Computer codes for the simulation of radiation effects in reactor materials were developed. European Database for Multiscale Modelling (EDAM) was organized using the results of the investigations provided in the ITEM project [ru

  8. Advanced computational simulation for design and manufacturing of lightweight material components for automotive applications

    Energy Technology Data Exchange (ETDEWEB)

    Simunovic, S.; Aramayo, G.A.; Zacharia, T. [Oak Ridge National Lab., TN (United States); Toridis, T.G. [George Washington Univ., Washington, DC (United States); Bandak, F.; Ragland, C.L. [Dept. of Transportation, Washington, DC (United States)

    1997-04-01

    Computational vehicle models for the analysis of lightweight material performance in automobiles have been developed through collaboration between Oak Ridge National Laboratory, the National Highway Transportation Safety Administration, and George Washington University. The vehicle models have been verified against experimental data obtained from vehicle collisions. The crashed vehicles were analyzed, and the main impact energy dissipation mechanisms were identified and characterized. Important structural parts were extracted and digitized and directly compared with simulation results. High-performance computing played a key role in the model development because it allowed for rapid computational simulations and model modifications. The deformation of the computational model shows a very good agreement with the experiments. This report documents the modifications made to the computational model and relates them to the observations and findings on the test vehicle. Procedural guidelines are also provided that the authors believe need to be followed to create realistic models of passenger vehicles that could be used to evaluate the performance of lightweight materials in automotive structural components.

  9. Seventeenth Workshop on Computer Simulation Studies in Condensed-Matter Physics

    CERN Document Server

    Landau, David P; Schütler, Heinz-Bernd; Computer Simulation Studies in Condensed-Matter Physics XVI

    2006-01-01

    This status report features the most recent developments in the field, spanning a wide range of topical areas in the computer simulation of condensed matter/materials physics. Both established and new topics are included, ranging from the statistical mechanics of classical magnetic spin models to electronic structure calculations, quantum simulations, and simulations of soft condensed matter. The book presents new physical results as well as novel methods of simulation and data analysis. Highlights of this volume include various aspects of non-equilibrium statistical mechanics, studies of properties of real materials using both classical model simulations and electronic structure calculations, and the use of computer simulations in teaching.

  10. Computer design of porous active materials at different dimensional scales

    Science.gov (United States)

    Nasedkin, Andrey

    2017-12-01

    The paper presents a mathematical and computer modeling of effective properties of porous piezoelectric materials of three types: with ordinary porosity, with metallized pore surfaces, and with nanoscale porosity structure. The described integrated approach includes the effective moduli method of composite mechanics, simulation of representative volumes, and finite element method.

  11. BEAM: A computational workflow system for managing and modeling material characterization data in HPC environments

    Energy Technology Data Exchange (ETDEWEB)

    Lingerfelt, Eric J [ORNL; Endeve, Eirik [ORNL; Ovchinnikov, Oleg S [ORNL; Borreguero Calvo, Jose M [ORNL; Park, Byung H [ORNL; Archibald, Richard K [ORNL; Symons, Christopher T [ORNL; Kalinin, Sergei V [ORNL; Messer, Bronson [ORNL; Shankar, Mallikarjun [ORNL; Jesse, Stephen [ORNL

    2016-01-01

    Improvements in scientific instrumentation allow imaging at mesoscopic to atomic length scales, many spectroscopic modes, and now with the rise of multimodal acquisition systems and the associated processing capability the era of multidimensional, informationally dense data sets has arrived. Technical issues in these combinatorial scientific fields are exacerbated by computational challenges best summarized as a necessity for drastic improvement in the capability to transfer, store, and analyze large volumes of data. The Bellerophon Environment for Analysis of Materials (BEAM) platform provides material scientists the capability to directly leverage the integrated computational and analytical power of High Performance Computing (HPC) to perform scalable data analysis and simulation via an intuitive, cross-platform client user interface. This framework delivers authenticated, push-button execution of complex user workflows that deploy data analysis algorithms and computational simulations utilizing the converged compute-and-data infrastructure at Oak Ridge National Laboratory s (ORNL) Compute and Data Environment for Science (CADES) and HPC environments like Titan at the Oak Ridge Leadership Computing Facility (OLCF). In this work we address the underlying HPC needs for characterization in the material science community, elaborate how BEAM s design and infrastructure tackle those needs, and present a small sub-set of user cases where scientists utilized BEAM across a broad range of analytical techniques and analysis modes.

  12. Study on Thermal Conductivity of Personal Computer Aluminum-Magnesium Alloy Casing

    Science.gov (United States)

    Liao, MeiHong

    With the rapid development of computer technology, micro-state atoms by simulating the movement of material to analyze the nature of the macro-state have become an important subject. Materials, especially aluminium-magnesium alloy materials, often used in personal computer case, this article puts forward heat conduction model of the material, and numerical methods of heat transfer performance of the material.

  13. Associated computational plasticity schemes for nonassociated frictional materials

    DEFF Research Database (Denmark)

    Krabbenhoft, K.; Karim, M. R.; Lyamin, A. V.

    2012-01-01

    A new methodology for computational plasticity of nonassociated frictional materials is presented. The new approach is inspired by the micromechanical origins of friction and results in a set of governing equations similar to those of standard associated plasticity. As such, procedures previously...... developed for associated plasticity are applicable with minor modification. This is illustrated by adaptation of the standard implicit scheme. Moreover, the governing equations can be cast in terms of a variational principle, which after discretization is solved by means of a newly developed second...

  14. Computational modeling, optimization and manufacturing simulation of advanced engineering materials

    CERN Document Server

    2016-01-01

    This volume presents recent research work focused in the development of adequate theoretical and numerical formulations to describe the behavior of advanced engineering materials.  Particular emphasis is devoted to applications in the fields of biological tissues, phase changing and porous materials, polymers and to micro/nano scale modeling. Sensitivity analysis, gradient and non-gradient based optimization procedures are involved in many of the chapters, aiming at the solution of constitutive inverse problems and parameter identification. All these relevant topics are exposed by experienced international and inter institutional research teams resulting in a high level compilation. The book is a valuable research reference for scientists, senior undergraduate and graduate students, as well as for engineers acting in the area of computational material modeling.

  15. Impact studies of five ceramic materials and pyrex

    International Nuclear Information System (INIS)

    Cunningham, B.J.; Holt, A.C.; Hord, B.L.; Kusubov, A.S.; Reaugh, J.E.; Wilkins, M.L.

    1998-01-01

    We measured the ballistic performance of five ceramic materials (alumina, silicon carbide, boron carbide, aluminum nitride, and titanium diboride) and Pyrex, when they are backed by thick steel plates. The projectile for all tests was a right-circular cylinder of tungsten sinter-alloy W2 with length 25.4 mm and diameter 6.35 mm, fired at velocities from 1.35 to 2.65 km/s. For this threat we determined the minimum areal density of each material that is needed to keep the projectile from penetrating the backup steel. For all of the facing materials studied here, this performance measure increases approximately linearly with projectile velocity. However, the rate of increase is significantly lower for aluminum nitride than for the other materials studied. Indeed, aluminum nitride is a poor performer at the lowest velocity tested, but is clearly the best at the highest velocity. Our computer simulations show the significant influence of the backing material on ceramic performance, manifested by a transition region extending two projectile diameters upstream from the material interface. Experiments with multiple material layers show that this influence also manifests itself through a significant dependence of ballistic performance on the ordering of the material

  16. Here and now: the intersection of computational science, quantum-mechanical simulations, and materials science

    Science.gov (United States)

    Marzari, Nicola

    The last 30 years have seen the steady and exhilarating development of powerful quantum-simulation engines for extended systems, dedicated to the solution of the Kohn-Sham equations of density-functional theory, often augmented by density-functional perturbation theory, many-body perturbation theory, time-dependent density-functional theory, dynamical mean-field theory, and quantum Monte Carlo. Their implementation on massively parallel architectures, now leveraging also GPUs and accelerators, has started a massive effort in the prediction from first principles of many or of complex materials properties, leading the way to the exascale through the combination of HPC (high-performance computing) and HTC (high-throughput computing). Challenges and opportunities abound: complementing hardware and software investments and design; developing the materials' informatics infrastructure needed to encode knowledge into complex protocols and workflows of calculations; managing and curating data; resisting the complacency that we have already reached the predictive accuracy needed for materials design, or a robust level of verification of the different quantum engines. In this talk I will provide an overview of these challenges, with the ultimate prize being the computational understanding, prediction, and design of properties and performance for novel or complex materials and devices.

  17. The Trope Tank: A Laboratory with Material Resources for Creative Computing

    Directory of Open Access Journals (Sweden)

    Nick Montfort

    2014-12-01

    Full Text Available http://dx.doi.org/10.5007/1807-9288.2014v10n2p53 Principles for organizing and making use of a laboratory with material computing resources are articulated. This laboratory, the Trope Tank, is a facility for teaching, research, and creative collaboration and offers hardware (in working condition and set up for use from the 1970s, 1980s, and 1990s, including videogame systems, home computers, and an arcade cabinet. To aid in investigating the material history of texts, the lab has a small 19th century letterpress, a typewriter, a print terminal, and dot-matrix printers. Other resources include controllers, peripherals, manuals, books, and software on physical media. These resources are used for teaching, loaned for local exhibitions and presentations, and accessed by researchers and artists. The space is primarily a laboratory (rather than a library, studio, or museum, so materials are organized by platform and intended use. Textual information about the historical contexts of the available systems, and resources are set up to allow easy operation, and even casual use, by researchers, teachers, students, and artists.

  18. Computer modeling of nuclide adsorption on geologic materials

    International Nuclear Information System (INIS)

    Silva, R.J.; White, A.R.; Yee, A.W.

    1980-07-01

    A computer program, called MINEQL, has been developed and is being tested for use in predicting the distribution of radionuclides between solid and aqueous species for a variety of geologic materials and solution conditions. MINEQL is designed to accept a list of components of a system (electrolytes, solid substrates and radionuclides) and their total analytical concentrations, solve the appropriate set of mass balance and equilibrium expressions, and produce a list of the identities and concentrations of all species formed by interactions among the components and between them and/or water

  19. Computational composites

    DEFF Research Database (Denmark)

    Vallgårda, Anna K. A.; Redström, Johan

    2007-01-01

    Computational composite is introduced as a new type of composite material. Arguing that this is not just a metaphorical maneuver, we provide an analysis of computational technology as material in design, which shows how computers share important characteristics with other materials used in design...... and architecture. We argue that the notion of computational composites provides a precise understanding of the computer as material, and of how computations need to be combined with other materials to come to expression as material. Besides working as an analysis of computers from a designer’s point of view......, the notion of computational composites may also provide a link for computer science and human-computer interaction to an increasingly rapid development and use of new materials in design and architecture....

  20. Design and Development Computer-Based E-Learning Teaching Material for Improving Mathematical Understanding Ability and Spatial Sense of Junior High School Students

    Science.gov (United States)

    Nurjanah; Dahlan, J. A.; Wibisono, Y.

    2017-02-01

    This paper aims to make a design and development computer-based e-learning teaching material for improving mathematical understanding ability and spatial sense of junior high school students. Furthermore, the particular aims are (1) getting teaching material design, evaluation model, and intrument to measure mathematical understanding ability and spatial sense of junior high school students; (2) conducting trials computer-based e-learning teaching material model, asessment, and instrument to develop mathematical understanding ability and spatial sense of junior high school students; (3) completing teaching material models of computer-based e-learning, assessment, and develop mathematical understanding ability and spatial sense of junior high school students; (4) resulting research product is teaching materials of computer-based e-learning. Furthermore, the product is an interactive learning disc. The research method is used of this study is developmental research which is conducted by thought experiment and instruction experiment. The result showed that teaching materials could be used very well. This is based on the validation of computer-based e-learning teaching materials, which is validated by 5 multimedia experts. The judgement result of face and content validity of 5 validator shows that the same judgement result to the face and content validity of each item test of mathematical understanding ability and spatial sense. The reliability test of mathematical understanding ability and spatial sense are 0,929 and 0,939. This reliability test is very high. While the validity of both tests have a high and very high criteria.

  1. Computational Methods for Nanoscale X-ray Computed Tomography Image Analysis of Fuel Cell and Battery Materials

    Science.gov (United States)

    Kumar, Arjun S.

    Over the last fifteen years, there has been a rapid growth in the use of high resolution X-ray computed tomography (HRXCT) imaging in material science applications. We use it at nanoscale resolutions up to 50 nm (nano-CT) for key research problems in large scale operation of polymer electrolyte membrane fuel cells (PEMFC) and lithium-ion (Li-ion) batteries in automotive applications. PEMFC are clean energy sources that electrochemically react with hydrogen gas to produce water and electricity. To reduce their costs, capturing their electrode nanostructure has become significant in modeling and optimizing their performance. For Li-ion batteries, a key challenge in increasing their scope for the automotive industry is Li metal dendrite growth. Li dendrites are structures of lithium with 100 nm features of interest that can grow chaotically within a battery and eventually lead to a short-circuit. HRXCT imaging is an effective diagnostics tool for such applications as it is a non-destructive method of capturing the 3D internal X-ray absorption coefficient of materials from a large series of 2D X-ray projections. Despite a recent push to use HRXCT for quantitative information on material samples, there is a relative dearth of computational tools in nano-CT image processing and analysis. Hence, we focus on developing computational methods for nano-CT image analysis of fuel cell and battery materials as required by the limitations in material samples and the imaging environment. The first problem we address is the segmentation of nano-CT Zernike phase contrast images. Nano-CT instruments are equipped with Zernike phase contrast optics to distinguish materials with a low difference in X-ray absorption coefficient by phase shifting the X-ray wave that is not diffracted by the sample. However, it creates image artifacts that hinder the use of traditional image segmentation techniques. To restore such images, we setup an inverse problem by modeling the X-ray phase contrast

  2. Phase behaviour of macromolecular liquid crystalline materials. Computational studies at the molecular level

    International Nuclear Information System (INIS)

    Stimson, Lorna M.

    2003-01-01

    Molecular simulations provide an increasingly useful insight into the static and dynamic characteristics of materials. In this thesis molecular simulations of macro-molecular liquid crystalline materials are reported. The first liquid crystalline material that has been investigated is a side chain liquid crystal polymer (SCLCP). In this study semi-atomistic molecular dynamics simulations have been conducted at a range of temperatures and an aligning potential has been applied to mimic the effect of a magnetic field. In cooling the SCLCP from an isotropic melt, microphase separation was observed yielding a domain structure. The application of a magnetic field to this structure aligns the domains producing a stable smectic mesophase. This is the first study in which mesophases have been observed using an off-lattice model of a SCLCP. The second material that has been investigated is a dendrimer with terminal mesogenic functionalization. Here, a multi-scale approach has been taken with Monte Carlo studies of a single dendrimer molecule in the gas phase at the atomistic level, semi-atomistic molecular dynamics of a single molecule in liquid crystalline solvents and a coarse-grained molecular dynamics study of the dendrimer in the bulk. The coarse-grained model has been developed and parameterized using the results of the atomistic and semi-atomistic work. The single molecule studies showed that the liquid crystalline dendrimer was able to change its structure by conformational changes in the flexible chains that link the mesogenic groups to the core. Structural change was seen under the application of a mean field ordering potential in the gas phase, and in the presence of liquid crystalline solvents. No liquid crystalline phases were observed for the bulk phase studies of the coarse-grained model. However, when the length of the mesogenic units was increased there was some evidence for microphase separation in these systems. (author)

  3. Study of New Materials Design based on Hadoop

    Directory of Open Access Journals (Sweden)

    Wu Jun

    2016-01-01

    Full Text Available With the rapid development of information technology, the scientific research shows that the data mining and other information technology could be used in the design of new materials. It is explicit that Intelligent Materials research focuses on using physical and chemical principles combined with computer techniques such as Big Data, Cloud computing and Intelligent modeling and simulation to solve chemical problems. In this paper, based on the cluster based outlier algorithm as the main body, this paper discusses the definition New Materials research In the Hadoop cloud platform, and the parallel processing of Map-Reduce model. The performance this model of new material was established by using the method of Map-Reduction provided the basis for the performance optimization.

  4. Quasi-brittle material behavior under cyclic loading: from virtual testing to structural computation

    International Nuclear Information System (INIS)

    Vassaux, Maxime

    2015-01-01

    Macroscopic constitutive laws are developed not only because they allow for large-scale computations but also because refine dissipative mechanisms observed at lower scales. Within the framework of this study, the development of such models is carried out in the context of seismic loading, that is to say reverse cyclic loading, applied to the quasi-brittle materials and more precisely, concrete-like materials. Nowadays, robust and predictive macroscopic constitutive laws are still rare because of the complexity of cracking related phenomena. Among the challenges to face, the material parameters identification is far from being the easiest due to the lack of experimental data. Indeed, the difficulties to carry out cyclic tests on concrete-like materials are numerous. To overcome these difficulties, a virtual testing approach based on a refine model is proposed in this study in order to feed continuum models with the missing material parameters. Adopting a microscopic point of view, a representative volume element is seen as a structure. The microscopic model has been developed with the aim to require a minimal number of material parameters which only need basic mechanical tests to be identified. From an existing lattice model developed to deal with monotonic loading, several enhancements have been realized in order to extend its range of applicability, making it capable of dealing with complex multi-axial cyclic loadings. The microscopic model has been validated as a virtual testing machine that is able to help the identification procedure of continuous constitutive laws. This identification approach has been applied on a new constitutive law developed within the framework of isotropic continuum damage mechanics accounting for cyclic related effects. In particular, the concept of regularized unilateral effect has been introduced to describe the progressive crack closure. The macroscopic model has been calibrated with the help from the aforementioned virtual testing

  5. Materials by design

    International Nuclear Information System (INIS)

    Eberhardt, J.; Hay, P.J.; Carpenter, J.A. Jr.

    1986-01-01

    Major developments in materials characterization instrumentation over the past decade have helped significantly to elucidate complex processes and phenomena connected with the microstructure of materials and interfacial interactions. Equally remarkable advances in theoretical models and computer technology also have been taking place during this period. These latter now permit, for example, in selected cases the computation of material structures and bonding and the prediction of some material properties. Two assessments of the state of the art of instrumental techniques and theoretical methods for the study of material structures and properties have recently been conducted. This paper discusses aspects from these assessments of computational theoretical methods apply to materials

  6. A hyperspectral X-ray computed tomography system for enhanced material identification

    Science.gov (United States)

    Wu, Xiaomei; Wang, Qian; Ma, Jinlei; Zhang, Wei; Li, Po; Fang, Zheng

    2017-08-01

    X-ray computed tomography (CT) can distinguish different materials according to their absorption characteristics. The hyperspectral X-ray CT (HXCT) system proposed in the present work reconstructs each voxel according to its X-ray absorption spectral characteristics. In contrast to a dual-energy or multi-energy CT system, HXCT employs cadmium telluride (CdTe) as the x-ray detector, which provides higher spectral resolution and separate spectral lines according to the material's photon-counter working principle. In this paper, a specimen containing ten different polymer materials randomly arranged was adopted for material identification by HXCT. The filtered back-projection algorithm was applied for image and spectral reconstruction. The first step was to sort the individual material components of the specimen according to their cross-sectional image intensity. The second step was to classify materials with similar intensities according to their reconstructed spectral characteristics. The results demonstrated the feasibility of the proposed material identification process and indicated that the proposed HXCT system has good prospects for a wide range of biomedical and industrial nondestructive testing applications.

  7. Multiscale modeling of complex materials phenomenological, theoretical and computational aspects

    CERN Document Server

    Trovalusci, Patrizia

    2014-01-01

    The papers in this volume deal with materials science, theoretical mechanics and experimental and computational techniques at multiple scales, providing a sound base and a framework for many applications which are hitherto treated in a phenomenological sense. The basic principles are formulated of multiscale modeling strategies towards modern complex multiphase materials subjected to various types of mechanical, thermal loadings and environmental effects. The focus is on problems where mechanics is highly coupled with other concurrent physical phenomena. Attention is also focused on the historical origins of multiscale modeling and foundations of continuum mechanics currently adopted to model non-classical continua with substructure, for which internal length scales play a crucial role.

  8. Replacement of traditional lectures with computer-based tutorials: a case study

    Directory of Open Access Journals (Sweden)

    Derek Lavelle

    1996-12-01

    Full Text Available This paper reports on a pilot project with a group of 60 second-year undergraduates studying the use of standard forms of contract in the construction industry. The project entailed the replacement of two of a series of nine scheduled lectures with a computer-based tutorial. The two main aims of the project were to test the viability of converting existing lecture material into computer-based material on an in-house production basis, and to obtain feedback from the student cohort on their behavioural response to the change in media. The effect on student performance was not measured at this stage of development.

  9. Computing effective properties of random heterogeneous materials on heterogeneous parallel processors

    Science.gov (United States)

    Leidi, Tiziano; Scocchi, Giulio; Grossi, Loris; Pusterla, Simone; D'Angelo, Claudio; Thiran, Jean-Philippe; Ortona, Alberto

    2012-11-01

    In recent decades, finite element (FE) techniques have been extensively used for predicting effective properties of random heterogeneous materials. In the case of very complex microstructures, the choice of numerical methods for the solution of this problem can offer some advantages over classical analytical approaches, and it allows the use of digital images obtained from real material samples (e.g., using computed tomography). On the other hand, having a large number of elements is often necessary for properly describing complex microstructures, ultimately leading to extremely time-consuming computations and high memory requirements. With the final objective of reducing these limitations, we improved an existing freely available FE code for the computation of effective conductivity (electrical and thermal) of microstructure digital models. To allow execution on hardware combining multi-core CPUs and a GPU, we first translated the original algorithm from Fortran to C, and we subdivided it into software components. Then, we enhanced the C version of the algorithm for parallel processing with heterogeneous processors. With the goal of maximizing the obtained performances and limiting resource consumption, we utilized a software architecture based on stream processing, event-driven scheduling, and dynamic load balancing. The parallel processing version of the algorithm has been validated using a simple microstructure consisting of a single sphere located at the centre of a cubic box, yielding consistent results. Finally, the code was used for the calculation of the effective thermal conductivity of a digital model of a real sample (a ceramic foam obtained using X-ray computed tomography). On a computer equipped with dual hexa-core Intel Xeon X5670 processors and an NVIDIA Tesla C2050, the parallel application version features near to linear speed-up progression when using only the CPU cores. It executes more than 20 times faster when additionally using the GPU.

  10. Interactive computer-based instruction: Basic material control and accounting demonstration

    International Nuclear Information System (INIS)

    Keisch, B.

    1993-01-01

    The use of interactive, computer-based training (CBT) courses can be a time- and resource-saving alternative to formal instruction in a classroom milieu. With CBT, students can proceed at their own pace, fit the study course into their schedule, and avoid the extra time and effort involved in travel and other special arrangements. The demonstration given here is an abbreviated, annotated version of a recently developed course in basic material control and accounting designed for the MC and A novice. The system used is ''Quest'' which includes multi-media capabilities, individual scoring, and built-in result-reporting capabilities for the course administrator. Efficient instruction and training are more important than ever because of the growing numbers of relatively inexperienced persons becoming active in safeguards

  11. Computational studies of novel thermoelectric materials

    Energy Technology Data Exchange (ETDEWEB)

    Singh, D J; Mazin, I I; Kim, S G; Nordstrom, L

    1997-07-01

    The thermoelectric properties of La-filled skutterdites and {beta}-Zn{sub 4}Sb{sub 3} are discussed from the point of view of their electronic structures. These are calculated from first principles within the local density approximation. The electronic structures are in turn used to determine transport related quantities, {beta}-Zn{sub 4}Sb{sub 3} is found to be metallic with a complex Fermi surface topology, which yields a non-trivial dependence of the Hall concentration on the band filling. Calculations of the variation with band filling are used to extract the carrier concentration from the experimental Hall number. At this band filling, which corresponds to 0.1 electrons per 22 atom unit cell, the authors calculate a Seebeck coefficient and temperature dependence in good agreement with the experimental value. The high Seebeck coefficients in a metallic material are remarkable, and arise because of the strong energy dependence of the Fermiology near the experimental band filling. Virtual crystal calculations for La(Fe,Co){sub 4}Sb{sub 12}. The valence band maximum occurs at the {Gamma} point and is due to a singly degenerate dispersive (Fe,Co)-Sb band, which by itself would not be favorable for TE. However, very flat transition metal derived bands occur in close proximity and become active as the doping level is increased, giving a non-trivial dependence of the properties on carrier concentration and explaining the favorable TE properties.

  12. Computer code to predict the heat of explosion of high energy materials

    International Nuclear Information System (INIS)

    Muthurajan, H.; Sivabalan, R.; Pon Saravanan, N.; Talawar, M.B.

    2009-01-01

    The computational approach to the thermochemical changes involved in the process of explosion of a high energy materials (HEMs) vis-a-vis its molecular structure aids a HEMs chemist/engineers to predict the important thermodynamic parameters such as heat of explosion of the HEMs. Such a computer-aided design will be useful in predicting the performance of a given HEM as well as in conceiving futuristic high energy molecules that have significant potential in the field of explosives and propellants. The software code viz., LOTUSES developed by authors predicts various characteristics of HEMs such as explosion products including balanced explosion reactions, density of HEMs, velocity of detonation, CJ pressure, etc. The new computational approach described in this paper allows the prediction of heat of explosion (ΔH e ) without any experimental data for different HEMs, which are comparable with experimental results reported in literature. The new algorithm which does not require any complex input parameter is incorporated in LOTUSES (version 1.5) and the results are presented in this paper. The linear regression analysis of all data point yields the correlation coefficient R 2 = 0.9721 with a linear equation y = 0.9262x + 101.45. The correlation coefficient value 0.9721 reveals that the computed values are in good agreement with experimental values and useful for rapid hazard assessment of energetic materials

  13. Computer based ultrasonic system for mechanical and acoustical characterization of materials

    International Nuclear Information System (INIS)

    Rosly Jaafar; Mohd Rozni Mohd Yusof; Khaidzir Hamzah; Md Supar Rohani; Rashdi Shah Ahmad; Amiruddin Shaari

    2001-01-01

    Propagation of both modes of ultrasonic waves velocity i.e. longitudinal (compressional) and transverse (shear), propagating in a material are closely linked with the material's physical and mechanical properties. By measuring both velocity modes, materials' properties such as Young's, bulk and shear moduli, compressibility, Poisson ratio and acoustic impedance can be determined. This paper describes the development of a system that is able to perform the above tasks and is known as Computer Based Ultrasonic for Mechanical and Acoustical Characterisation of Materials (UMC). The system was developed in the NDT Instrumentation and Signal Processing (NDTSP) laboratory of the Physics Department, Universiti Teknologi Malaysia. Measurements were made on four solid samples, namely, glass, copper, mild steel and aluminium. The results of measurements obtained were found to be in good agreement with the values of measurements made using standard methods. The main advantage of using this system over other methods is that single measurement of two ultrasonic velocity modes yields six material's properties. (Author)

  14. Molecular modeling of protein materials: case study of elastin

    International Nuclear Information System (INIS)

    Tarakanova, Anna; Buehler, Markus J

    2013-01-01

    Molecular modeling of protein materials is a quickly growing area of research that has produced numerous contributions in fields ranging from structural engineering to medicine and biology. We review here the history and methods commonly employed in molecular modeling of protein materials, emphasizing the advantages for using modeling as a complement to experimental work. We then consider a case study of the protein elastin, a critically important ‘mechanical protein’ to exemplify the approach in an area where molecular modeling has made a significant impact. We outline the progression of computational modeling studies that have considerably enhanced our understanding of this important protein which endows elasticity and recoil to the tissues it is found in, including the skin, lungs, arteries and the heart. A vast collection of literature has been directed at studying the structure and function of this protein for over half a century, the first molecular dynamics study of elastin being reported in the 1980s. We review the pivotal computational works that have considerably enhanced our fundamental understanding of elastin's atomistic structure and its extraordinary qualities—focusing on two in particular: elastin's superb elasticity and the inverse temperature transition—the remarkable ability of elastin to take on a more structured conformation at higher temperatures, suggesting its effectiveness as a biomolecular switch. Our hope is to showcase these methods as both complementary and enriching to experimental approaches that have thus far dominated the study of most protein-based materials. (topical review)

  15. Computational Analysis of Material Flow During Friction Stir Welding of AA5059 Aluminum Alloys

    Science.gov (United States)

    Grujicic, M.; Arakere, G.; Pandurangan, B.; Ochterbeck, J. M.; Yen, C.-F.; Cheeseman, B. A.; Reynolds, A. P.; Sutton, M. A.

    2012-09-01

    Workpiece material flow and stirring/mixing during the friction stir welding (FSW) process are investigated computationally. Within the numerical model of the FSW process, the FSW tool is treated as a Lagrangian component while the workpiece material is treated as an Eulerian component. The employed coupled Eulerian/Lagrangian computational analysis of the welding process was of a two-way thermo-mechanical character (i.e., frictional-sliding/plastic-work dissipation is taken to act as a heat source in the thermal-energy balance equation) while temperature is allowed to affect mechanical aspects of the model through temperature-dependent material properties. The workpiece material (AA5059, solid-solution strengthened and strain-hardened aluminum alloy) is represented using a modified version of the classical Johnson-Cook model (within which the strain-hardening term is augmented to take into account for the effect of dynamic recrystallization) while the FSW tool material (AISI H13 tool steel) is modeled as an isotropic linear-elastic material. Within the analysis, the effects of some of the FSW key process parameters are investigated (e.g., weld pitch, tool tilt-angle, and the tool pin-size). The results pertaining to the material flow during FSW are compared with their experimental counterparts. It is found that, for the most part, experimentally observed material-flow characteristics are reproduced within the current FSW-process model.

  16. A computer program for controlling a university radioactive material inventory: From confusion to computer to control

    International Nuclear Information System (INIS)

    Robb, D.B.; Riches, C.G.; O'Brian, M.J.; Riordan, F.J.

    1984-01-01

    The University of Washington is a large user of radioactive material. Over 250 authorized programs are working in over 600 labs with nearly 3500 orders of radioactive material per year. The state license sets limits on the total amount of material on campus. There are also limits on sewer disposal. To meet these needs it is necessary to know the amount of material on campus at any time. A computer program was developed which covered many aspects of the radiation safety record needs including inventory control. Inventory is now managed by tracking each order from purchase to disposal. A screen menu as part of the interactive program allows immediate and detailed information about the inventory at time of purchase approval and delivery. Because of this system our knowledge and control of radionuclide work on campus has increased dramatically. A description of how this system is used during ordering, delivery and disposal will be given. Details on the methods to check limits are included along with a summary of the reports made possible by the current data files

  17. Many Body Methods from Chemistry to Physics: Novel Computational Techniques for Materials-Specific Modelling: A Computational Materials Science and Chemistry Network

    Energy Technology Data Exchange (ETDEWEB)

    Millis, Andrew [Columbia Univ., New York, NY (United States). Dept. of Physics

    2016-11-17

    Understanding the behavior of interacting electrons in molecules and solids so that one can predict new superconductors, catalysts, light harvesters, energy and battery materials and optimize existing ones is the ``quantum many-body problem’’. This is one of the scientific grand challenges of the 21st century. A complete solution to the problem has been proven to be exponentially hard, meaning that straightforward numerical approaches fail. New insights and new methods are needed to provide accurate yet feasible approximate solutions. This CMSCN project brought together chemists and physicists to combine insights from the two disciplines to develop innovative new approaches. Outcomes included the Density Matrix Embedding method, a new, computationally inexpensive and extremely accurate approach that may enable first principles treatment of superconducting and magnetic properties of strongly correlated materials, new techniques for existing methods including an Adaptively Truncated Hilbert Space approach that will vastly expand the capabilities of the dynamical mean field method, a self-energy embedding theory and a new memory-function based approach to the calculations of the behavior of driven systems. The methods developed under this project are now being applied to improve our understanding of superconductivity, to calculate novel topological properties of materials and to characterize and improve the properties of nanoscale devices.

  18. High School Students' Written Argumentation Qualities with Problem-Based Computer-Aided Material (PBCAM) Designed about Human Endocrine System

    Science.gov (United States)

    Vekli, Gülsah Sezen; Çimer, Atilla

    2017-01-01

    This study investigated development of students' scientific argumentation levels in the applications made with Problem-Based Computer-Aided Material (PBCAM) designed about Human Endocrine System. The case study method was used: The study group was formed of 43 students in the 11th grade of the science high school in Rize. Human Endocrine System…

  19. Computer simulations applied in materials

    International Nuclear Information System (INIS)

    2003-01-01

    This workshop takes stock of the simulation methods applied to nuclear materials and discusses the conditions in which these methods can predict physical results when no experimental data are available. The main topic concerns the radiation effects in oxides and includes also the behaviour of fission products in ceramics, the diffusion and segregation phenomena and the thermodynamical properties under irradiation. This document brings together a report of the previous 2002 workshop and the transparencies of 12 presentations among the 15 given at the workshop: accommodation of uranium and plutonium in pyrochlores; radiation effects in La 2 Zr 2 O 7 pyrochlores; first principle calculations of defects formation energies in the Y 2 (Ti,Sn,Zr) 2 O 7 pyrochlore system; an approximate approach to predicting radiation tolerant materials; molecular dynamics study of the structural effects of displacement cascades in UO 2 ; composition defect maps for A 3+ B 3+ O 3 perovskites; NMR characterization of radiation damaged materials: using simulation to interpret the data; local structure in damaged zircon: a first principle study; simulation studies on SiC; insertion and diffusion of He in 3C-SiC; a review of helium in silica; self-trapped holes in amorphous silicon dioxide: their short-range structure revealed from electron spin resonance and optical measurements and opportunities for inferring intermediate range structure by theoretical modelling. (J.S.)

  20. Real sequential evaluation of materials balance data with the computer program PROSA

    International Nuclear Information System (INIS)

    Bicking, U.; Golly, W.; Seifert, R.

    1991-01-01

    Material accountancy is an important tool for international nuclear safeguards. The aim is to detect a possible loss of material timely and with high probability. In this context, a computer program called PROSA (Program for Sequential Analysis of NRTA data) was developed at the Karlsruhe Nuclear Research Center. PROSA is a statistical tool to decide on the basis of statistical considerations whether or not in a given sequence of material balances a loss of material might have occurred. The evaluation of the material balance data (MUF values) is carried out with statistical test procedures. In the present PROSA version 4.0 three tests, Page's test, CUMUF test and GEMUF test are applied at a time. These three test procedures are the result of several years of research and are supposed to be the most promising ones with respect to the detection probability of possible losses of material as well as to the timeliness of such a detection. PROSA version 4.0 is a user-friendly, menudriven computer program which is suitable for routine field application. Data input - that means MUF values and measurement model - can be performed either by diskette or by key-enter. The output consists of an information whether or not an alarm is indicated. This information can be displayed either numerically or graphically. Therefore, a comfortable graphical output utility is attached to PROSA version 4.0. In this presentation the theoretical concepts implemented in PROSA will be explained. Furthermore, the functioning of the program will be presented and the performance of PROSA will be demonstrated using balance data of a real reprocessing campaign. (J.P.N.)

  1. RADTRAN: a computer code to analyze transportation of radioactive material

    International Nuclear Information System (INIS)

    Taylor, J.M.; Daniel, S.L.

    1977-04-01

    A computer code is presented which predicts the environmental impact of any specific scheme of radioactive material transportation. Results are presented in terms of annual latent cancer fatalities and annual early fatility probability resulting from exposure, during normal transportation or transport accidents. The code is developed in a generalized format to permit wide application including normal transportation analysis; consideration of alternatives; and detailed consideration of specific sectors of industry

  2. Computational analysis of gas-solid interactions in materials for energy storage and conversion

    DEFF Research Database (Denmark)

    Lysgaard, Steen

    . The focus is specifically on the investigation of catalytic materials for electrochemical CO2 fixation into fuels as well as ammonia storage materials, using computational methods relying on density functional theory (DFT) and effective medium theory (EMT) calculations as well as a genetic algorithm....... Nanoparticles of binary alloys have previously been shown to be catalytically active for electrochemical CO2 fixation. The stability of the nanoparticles is critical for a catalytic system. We have developed a method to determine the structure and composition of nanoparticles under reactive conditions...... found in certain experiments. We have furthermore determined a stable surface state of ammonia in SrCl2 ammines and identified its implications on the ab- and desorption kinetics. Metal salts often bind ammonia and water molecules in a similar structural coordination. We have studied the competitive...

  3. Learning by Computer Simulation Does Not Lead to Better Test Performance on Advanced Cardiac Life Support Than Textbook Study.

    Science.gov (United States)

    Kim, Jong Hoon; Kim, Won Oak; Min, Kyeong Tae; Yang, Jong Yoon; Nam, Yong Taek

    2002-01-01

    For an effective acquisition and the practical application of rapidly increasing amounts of information, computer-based learning has already been introduced in medical education. However, there have been few studies that compare this innovative method to traditional learning methods in studying advanced cardiac life support (ACLS). Senior medical students were randomized to computer simulation and a textbook study. Each group studied ACLS for 150 minutes. Tests were done one week before, immediately after, and one week after the study period. Testing consisted of 20 questions. All questions were formulated in such a way that there was a single best answer. Each student also completed a questionnaire designed to assess computer skills as well as satisfaction with and benefit from the study materials. Test scores improved after both textbook study and computer simulation study in both groups but the improvement in scores was significantly higher for the textbook group only immediately after the study. There was no significant difference between groups in their computer skill and satisfaction with the study materials. The textbook group reported greater benefit from study materials than did the computer simulation group. Studying ACLS with a hard copy textbook may be more effective than computer simulation for the acquisition of simple information during a brief period. However, the difference in effectiveness is likely transient.

  4. Design Principles for the Atomic and Electronic Structure of Halide Perovskite Photovoltaic Materials: Insights from Computation.

    Science.gov (United States)

    Berger, Robert F

    2018-02-09

    In the current decade, perovskite solar cell research has emerged as a remarkably active, promising, and rapidly developing field. Alongside breakthroughs in synthesis and device engineering, halide perovskite photovoltaic materials have been the subject of predictive and explanatory computational work. In this Minireview, we focus on a subset of this computation: density functional theory (DFT)-based work highlighting the ways in which the electronic structure and band gap of this class of materials can be tuned via changes in atomic structure. We distill this body of computational literature into a set of underlying design principles for the band gap engineering of these materials, and rationalize these principles from the viewpoint of band-edge orbital character. We hope that this perspective provides guidance and insight toward the rational design and continued improvement of perovskite photovoltaics. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Learning by computer simulation does not lead to better test performance than textbook study in the diagnosis and treatment of dysrhythmias.

    Science.gov (United States)

    Kim, Jong Hoon; Kim, Won Oak; Min, Kyeong Tae; Yang, Jong Yoon; Nam, Yong Taek

    2002-08-01

    To compare computer-based learning with traditional learning methods in studying advanced cardiac life support (ACLS). Prospective, randomized study. University hospital. Senior medical students were randomized to perform computer simulation and textbook study. Each group studied ACLS for 150 minutes. Tests were performed 1 week before, immediately after, and 1 week after the study period. Testing consisted of 20 questions. All questions were formulated in such a way that there was a single best answer. Each student also completed a questionnaire designed to assess computer skills, as well as satisfaction with and benefit from the study materials. Test scores improved after both textbook study and computer simulation study in both groups, although the improvement in scores was significantly higher for the textbook group only immediately after the study. There was no significant difference between groups in their computer skill and satisfaction with the study materials. The textbook group reported greater benefit from study materials than did the computer simulation group. Studying ACLS with a hard-copy textbook may be more effective than computer simulation for acquiring simple information during a brief period. However, the difference in effectiveness is likely transient.

  6. Computer simulations applied in materials

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2003-07-01

    This workshop takes stock of the simulation methods applied to nuclear materials and discusses the conditions in which these methods can predict physical results when no experimental data are available. The main topic concerns the radiation effects in oxides and includes also the behaviour of fission products in ceramics, the diffusion and segregation phenomena and the thermodynamical properties under irradiation. This document brings together a report of the previous 2002 workshop and the transparencies of 12 presentations among the 15 given at the workshop: accommodation of uranium and plutonium in pyrochlores; radiation effects in La{sub 2}Zr{sub 2}O{sub 7} pyrochlores; first principle calculations of defects formation energies in the Y{sub 2}(Ti,Sn,Zr){sub 2}O{sub 7} pyrochlore system; an approximate approach to predicting radiation tolerant materials; molecular dynamics study of the structural effects of displacement cascades in UO{sub 2}; composition defect maps for A{sup 3+}B{sup 3+}O{sub 3} perovskites; NMR characterization of radiation damaged materials: using simulation to interpret the data; local structure in damaged zircon: a first principle study; simulation studies on SiC; insertion and diffusion of He in 3C-SiC; a review of helium in silica; self-trapped holes in amorphous silicon dioxide: their short-range structure revealed from electron spin resonance and optical measurements and opportunities for inferring intermediate range structure by theoretical modelling. (J.S.)

  7. Computational Modeling of Ultrafast Pulse Propagation in Nonlinear Optical Materials

    Science.gov (United States)

    Goorjian, Peter M.; Agrawal, Govind P.; Kwak, Dochan (Technical Monitor)

    1996-01-01

    There is an emerging technology of photonic (or optoelectronic) integrated circuits (PICs or OEICs). In PICs, optical and electronic components are grown together on the same chip. rib build such devices and subsystems, one needs to model the entire chip. Accurate computer modeling of electromagnetic wave propagation in semiconductors is necessary for the successful development of PICs. More specifically, these computer codes would enable the modeling of such devices, including their subsystems, such as semiconductor lasers and semiconductor amplifiers in which there is femtosecond pulse propagation. Here, the computer simulations are made by solving the full vector, nonlinear, Maxwell's equations, coupled with the semiconductor Bloch equations, without any approximations. The carrier is retained in the description of the optical pulse, (i.e. the envelope approximation is not made in the Maxwell's equations), and the rotating wave approximation is not made in the Bloch equations. These coupled equations are solved to simulate the propagation of femtosecond optical pulses in semiconductor materials. The simulations describe the dynamics of the optical pulses, as well as the interband and intraband.

  8. Computational Composites

    DEFF Research Database (Denmark)

    Vallgårda, Anna K. A.

    to understand the computer as a material like any other material we would use for design, like wood, aluminum, or plastic. That as soon as the computer forms a composition with other materials it becomes just as approachable and inspiring as other smart materials. I present a series of investigations of what...... Computational Composite, and Telltale). Through the investigations, I show how the computer can be understood as a material and how it partakes in a new strand of materials whose expressions come to be in context. I uncover some of their essential material properties and potential expressions. I develop a way...

  9. Computational domain discretization in numerical analysis of flow within granular materials

    Science.gov (United States)

    Sosnowski, Marcin

    2018-06-01

    The discretization of computational domain is a crucial step in Computational Fluid Dynamics (CFD) because it influences not only the numerical stability of the analysed model but also the agreement of obtained results and real data. Modelling flow in packed beds of granular materials is a very challenging task in terms of discretization due to the existence of narrow spaces between spherical granules contacting tangentially in a single point. Standard approach to this issue results in a low quality mesh and unreliable results in consequence. Therefore the common method is to reduce the diameter of the modelled granules in order to eliminate the single-point contact between the individual granules. The drawback of such method is the adulteration of flow and contact heat resistance among others. Therefore an innovative method is proposed in the paper: single-point contact is extended to a cylinder-shaped volume contact. Such approach eliminates the low quality mesh elements and simultaneously introduces only slight distortion to the flow as well as contact heat transfer. The performed analysis of numerous test cases prove the great potential of the proposed method of meshing the packed beds of granular materials.

  10. A Monte Carlo computer code for evaluating energy loss of 10 keV to 10 MeV ions in amorphous silicon materials

    International Nuclear Information System (INIS)

    Erramli, H.; Elbounagui, O.; Misdaq, M.A.; Merzouki, A.

    2007-01-01

    The basic concepts of a computer simulation code for determining the energy loss of ions in the 10 keV to 10 MeV energy range in amorphous silicon materials were presented and discussed. Data obtained were found in good agreement with those obtained by using a SRIM programme. Electronic and nuclear energy losses were evaluated. Variation of the energy loss as a function of the incident ion energy were studied. This new computer code is a good tool for evaluating stopping powers of various materials for light and heavy ions

  11. Polychromatic Iterative Statistical Material Image Reconstruction for Photon-Counting Computed Tomography

    Directory of Open Access Journals (Sweden)

    Thomas Weidinger

    2016-01-01

    Full Text Available This work proposes a dedicated statistical algorithm to perform a direct reconstruction of material-decomposed images from data acquired with photon-counting detectors (PCDs in computed tomography. It is based on local approximations (surrogates of the negative logarithmic Poisson probability function. Exploiting the convexity of this function allows for parallel updates of all image pixels. Parallel updates can compensate for the rather slow convergence that is intrinsic to statistical algorithms. We investigate the accuracy of the algorithm for ideal photon-counting detectors. Complementarily, we apply the algorithm to simulation data of a realistic PCD with its spectral resolution limited by K-escape, charge sharing, and pulse-pileup. For data from both an ideal and realistic PCD, the proposed algorithm is able to correct beam-hardening artifacts and quantitatively determine the material fractions of the chosen basis materials. Via regularization we were able to achieve a reduction of image noise for the realistic PCD that is up to 90% lower compared to material images form a linear, image-based material decomposition using FBP images. Additionally, we find a dependence of the algorithms convergence speed on the threshold selection within the PCD.

  12. Dose computation of Ti activated products for its qualification as a material for the sample holder in FBTR

    International Nuclear Information System (INIS)

    Ashok Kumar, G.V.S.; Kumar, R.; Venkatasubramani, C.R.; Acharya, R.; Reddy, A.V.R.

    2014-01-01

    Development of a Fast flux experimental facility with a sample holder facility in FBTR has been envisaged to carry out the studies on i) fast neutron activation analysis and ii) fission studies. This paper describes the facility in detail and dose computations that are to be generated due to long irradiation of the material of the sample holder i.e. titanium. (author)

  13. Formulation and computational aspects of plasticity and damage models with application to quasi-brittle materials

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Z.; Schreyer, H.L. [New Mexico Engineering Research Institute, Albuquerque, NM (United States)

    1995-09-01

    The response of underground structures and transportation facilities under various external loadings and environments is critical for human safety as well as environmental protection. Since quasi-brittle materials such as concrete and rock are commonly used for underground construction, the constitutive modeling of these engineering materials, including post-limit behaviors, is one of the most important aspects in safety assessment. From experimental, theoretical, and computational points of view, this report considers the constitutive modeling of quasi-brittle materials in general and concentrates on concrete in particular. Based on the internal variable theory of thermodynamics, the general formulations of plasticity and damage models are given to simulate two distinct modes of microstructural changes, inelastic flow and degradation of material strength and stiffness, that identify the phenomenological nonlinear behaviors of quasi-brittle materials. The computational aspects of plasticity and damage models are explored with respect to their effects on structural analyses. Specific constitutive models are then developed in a systematic manner according to the degree of completeness. A comprehensive literature survey is made to provide the up-to-date information on prediction of structural failures, which can serve as a reference for future research.

  14. Optimization Using Metamodeling in the Context of Integrated Computational Materials Engineering (ICME)

    Energy Technology Data Exchange (ETDEWEB)

    Hammi, Youssef; Horstemeyer, Mark F; Wang, Paul; David, Francis; Carino, Ricolindo

    2013-11-18

    Predictive Design Technologies, LLC (PDT) proposed to employ Integrated Computational Materials Engineering (ICME) tools to help the manufacturing industry in the United States regain the competitive advantage in the global economy. ICME uses computational materials science tools within a holistic system in order to accelerate materials development, improve design optimization, and unify design and manufacturing. With the advent of accurate modeling and simulation along with significant increases in high performance computing (HPC) power, virtual design and manufacturing using ICME tools provide the means to reduce product development time and cost by alleviating costly trial-and-error physical design iterations while improving overall quality and manufacturing efficiency. To reduce the computational cost necessary for the large-scale HPC simulations and to make the methodology accessible for small and medium-sized manufacturers (SMMs), metamodels are employed. Metamodels are approximate models (functional relationships between input and output variables) that can reduce the simulation times by one to two orders of magnitude. In Phase I, PDT, partnered with Mississippi State University (MSU), demonstrated the feasibility of the proposed methodology by employing MSU?s internal state variable (ISV) plasticity-damage model with the help of metamodels to optimize the microstructure-process-property-cost for tube manufacturing processes used by Plymouth Tube Company (PTC), which involves complicated temperature and mechanical loading histories. PDT quantified the microstructure-property relationships for PTC?s SAE J525 electric resistance-welded cold drawn low carbon hydraulic 1010 steel tube manufacturing processes at seven different material states and calibrated the ISV plasticity material parameters to fit experimental tensile stress-strain curves. PDT successfully performed large scale finite element (FE) simulations in an HPC environment using the ISV plasticity

  15. Computational Intelligence, Cyber Security and Computational Models

    CERN Document Server

    Anitha, R; Lekshmi, R; Kumar, M; Bonato, Anthony; Graña, Manuel

    2014-01-01

    This book contains cutting-edge research material presented by researchers, engineers, developers, and practitioners from academia and industry at the International Conference on Computational Intelligence, Cyber Security and Computational Models (ICC3) organized by PSG College of Technology, Coimbatore, India during December 19–21, 2013. The materials in the book include theory and applications for design, analysis, and modeling of computational intelligence and security. The book will be useful material for students, researchers, professionals, and academicians. It will help in understanding current research trends and findings and future scope of research in computational intelligence, cyber security, and computational models.

  16. Integrated Computational Materials Engineering for Magnesium in Automotive Body Applications

    Science.gov (United States)

    Allison, John E.; Liu, Baicheng; Boyle, Kevin P.; Hector, Lou; McCune, Robert

    This paper provides an overview and progress report for an international collaborative project which aims to develop an ICME infrastructure for magnesium for use in automotive body applications. Quantitative processing-micro structure-property relationships are being developed for extruded Mg alloys, sheet-formed Mg alloys and high pressure die cast Mg alloys. These relationships are captured in computational models which are then linked with manufacturing process simulation and used to provide constitutive models for component performance analysis. The long term goal is to capture this information in efficient computational models and in a web-centered knowledge base. The work is being conducted at leading universities, national labs and industrial research facilities in the US, China and Canada. This project is sponsored by the U.S. Department of Energy, the U.S. Automotive Materials Partnership (USAMP), Chinese Ministry of Science and Technology (MOST) and Natural Resources Canada (NRCan).

  17. Concealed nuclear material identification via combined fast-neutron/γ-ray computed tomography (FNGCT): a Monte Carlo study

    Science.gov (United States)

    Licata, M.; Joyce, M. J.

    2018-02-01

    The potential of a combined and simultaneous fast-neutron/γ-ray computed tomography technique using Monte Carlo simulations is described. This technique is applied on the basis of a hypothetical tomography system comprising an isotopic radiation source (americium-beryllium) and a number (13) of organic scintillation detectors for the production and detection of both fast neutrons and γ rays, respectively. Via a combination of γ-ray and fast neutron tomography the potential is demonstrated to discern nuclear materials, such as compounds comprising plutonium and uranium, from substances that are used widely for neutron moderation and shielding. This discrimination is achieved on the basis of the difference in the attenuation characteristics of these substances. Discrimination of a variety of nuclear material compounds from shielding/moderating substances (the latter comprising lead or polyethylene for example) is shown to be challenging when using either γ-ray or neutron tomography in isolation of one another. Much-improved contrast is obtained for a combination of these tomographic modalities. This method has potential applications for in-situ, non-destructive assessments in nuclear security, safeguards, waste management and related requirements in the nuclear industry.

  18. Material decomposition and virtual non-contrast imaging in photon counting computed tomography: an animal study

    Science.gov (United States)

    Gutjahr, R.; Polster, C.; Kappler, S.; Pietsch, H.; Jost, G.; Hahn, K.; Schöck, F.; Sedlmair, M.; Allmendinger, T.; Schmidt, B.; Krauss, B.; Flohr, T. G.

    2016-03-01

    The energy resolving capabilities of Photon Counting Detectors (PCD) in Computed Tomography (CT) facilitate energy-sensitive measurements. The provided image-information can be processed with Dual Energy and Multi Energy algorithms. A research PCD-CT firstly allows acquiring images with a close to clinical configuration of both the X-ray tube and the CT-detector. In this study, two algorithms (Material Decomposition and Virtual Non-Contrast-imaging (VNC)) are applied on a data set acquired from an anesthetized rabbit scanned using the PCD-CT system. Two contrast agents (CA) are applied: A gadolinium (Gd) based CA used to enhance contrasts for vascular imaging, and xenon (Xe) and air as a CA used to evaluate local ventilation of the animal's lung. Four different images are generated: a) A VNC image, suppressing any traces of the injected Gd imitating a native scan, b) a VNC image with a Gd-image as an overlay, where contrast enhancements in the vascular system are highlighted using colored labels, c) another VNC image with a Xe-image as an overlay, and d) a 3D rendered image of the animal's lung, filled with Xe, indicating local ventilation characteristics. All images are generated from two images based on energy bin information. It is shown that a modified version of a commercially available dual energy software framework is capable of providing images with diagnostic value obtained from the research PCD-CT system.

  19. IMPACT TESTING OF MATERIALS USING AN EIGHT-INCH AIR GUN AND COMPUTER REDUCTION OF DATA

    Energy Technology Data Exchange (ETDEWEB)

    Thorne, L. F.

    1973-10-01

    A mechanical shock actuator has been converted into an air gun capable of firing 8-inch-·diameter (20.32 cm) projectiles to velocities exceeding 1000 fps (304.8 m/ s). This new capability has been used to study the effect of impact velocity upon the energy.absorbed by crushable materials. Shockpulse data is reduced by computer techniques and test results are displayed in either tabular or graphic format by use of the C DC 6600 Calcomp plotter.

  20. Application of Computer Simulation to Identify Erosion Resistance of Materials of Wet-steam Turbine Blades

    Science.gov (United States)

    Korostelyov, D. A.; Dergachyov, K. V.

    2017-10-01

    A problem of identifying the efficiency of using materials, coatings, linings and solderings of wet-steam turbine rotor blades by means of computer simulation is considered. Numerical experiments to define erosion resistance of materials of wet-steam turbine blades are described. Kinetic curves for erosion area and weight of the worn rotor blade material of turbines K-300-240 LMP and atomic icebreaker “Lenin” have been defined. The conclusion about the effectiveness of using different erosion-resistant materials and protection configuration of rotor blades is also made.

  1. Relationship of material properties to seismic coupling. Part I. Shock wave studies of rock and rock-like materials

    International Nuclear Information System (INIS)

    Larson, D.B.; Rodean, H.C.

    1975-01-01

    Our research seeks an understanding of the relationship of material properties to explosive-energy coupling in various earth media by integrating experimental observations with computer calculational models to obtain a predictive capability. The procedure chosen consists of: first, selecting materials exhibiting interesting values of the properties that are believed to control coupling; second, experimentally determining material behavior under various types of loading and unloading; third, development of constitutive relationships; fourth, adapting these constitutive relationships to computer calculational models; and fifth, verifying the calculational models through comparison with small-scale and field high-strain-rate experiments. The object of this report is to present the shock-wave data and to make a preliminary evaluation of the results in terms of material properties, coupling, and their interactions. (U.S.)

  2. Separation of hepatic iron and fat by dual-source dual-energy computed tomography based on material decomposition: an animal study.

    Science.gov (United States)

    Ma, Jing; Song, Zhi-Qiang; Yan, Fu-Hua

    2014-01-01

    To explore the feasibility of dual-source dual-energy computed tomography (DSDECT) for hepatic iron and fat separation in vivo. All of the procedures in this study were approved by the Research Animal Resource Center of Shanghai Ruijin Hospital. Sixty rats that underwent DECT scanning were divided into the normal group, fatty liver group, liver iron group, and coexisting liver iron and fat group, according to Prussian blue and HE staining. The data for each group were reconstructed and post-processed by an iron-specific, three-material decomposition algorithm. The iron enhancement value and the virtual non-iron contrast value, which indicated overloaded liver iron and residual liver tissue, respectively, were measured. Spearman's correlation and one-way analysis of variance (ANOVA) were performed, respectively, to analyze statistically the correlations with the histopathological results and differences among groups. The iron enhancement values were positively correlated with the iron pathology grading (r = 0.729, pVNC) values were negatively correlated with the fat pathology grading (r = -0.642,pVNC values (F = 25.308,pVNC values were only observed between the fat-present and fat-absent groups. Separation of hepatic iron and fat by dual energy material decomposition in vivo was feasible, even when they coexisted.

  3. An Integrated Computational Materials Engineering Method for Woven Carbon Fiber Composites Preforming Process

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Weizhao; Ren, Huaqing; Wang, Zequn; Liu, Wing K.; Chen, Wei; Zeng, Danielle; Su, Xuming; Cao, Jian

    2016-10-19

    An integrated computational materials engineering method is proposed in this paper for analyzing the design and preforming process of woven carbon fiber composites. The goal is to reduce the cost and time needed for the mass production of structural composites. It integrates the simulation methods from the micro-scale to the macro-scale to capture the behavior of the composite material in the preforming process. In this way, the time consuming and high cost physical experiments and prototypes in the development of the manufacturing process can be circumvented. This method contains three parts: the micro-scale representative volume element (RVE) simulation to characterize the material; the metamodeling algorithm to generate the constitutive equations; and the macro-scale preforming simulation to predict the behavior of the composite material during forming. The results show the potential of this approach as a guidance to the design of composite materials and its manufacturing process.

  4. Computer modelling of structures with account of the construction stages and the time dependent material properties

    Directory of Open Access Journals (Sweden)

    Traykov Alexander

    2015-01-01

    Full Text Available Numerical studies are performed on computer models taking into account the stages of construction and time dependent material properties defined in two forms. A 2D model of three storey two spans frame is created. The first form deals with material defined in the usual design practice way - without taking into account the time dependent properties of the concrete. The second form creep and shrinkage of the concrete are taken into account. Displacements and internal forces in specific elements and sections are reported. The influence of the time dependent material properties on the displacement and the internal forces in the main structural elements is tracked down. The results corresponding to the two forms of material definition are compared together as well as with the results obtained by the usual design calculations. Conclusions on the influence of the concrete creep and shrinkage during the construction towards structural behaviour are made.

  5. From Interfaces to Bulk: Experimental-Computational Studies Across Time and Length Scales of Multi-Functional Ionic Polymers

    Energy Technology Data Exchange (ETDEWEB)

    Perahia, Dvora [Clemson Univ., SC (United States); Grest, Gary S. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2017-01-25

    Neutron experiments coupled with computational components have resulted in unprecedented understanding of the factors that impact the behavior of ionic structured polymers. Additionally, new computational tools to study macromolecules, were developed. In parallel, this DOE funding have enabled the education of the next generation of material researchers who are able to take the advantage neutron tools offer to the understanding and design of advanced materials. Our research has provided unprecedented insight into one of the major factors that limits the use of ionizable polymers, combining the macroscopic view obtained from the experimental techniques with molecular insight extracted from computational studies leading to transformative knowledge that will impact the design of nano-structured, materials. With the focus on model systems, of broad interest to the scientific community and to industry, the research addressed challenges that cut across a large number of polymers, independent of the specific chemical structure or the transported species.

  6. A computational framework for the optimal design of morphing processes in locally activated smart material structures

    International Nuclear Information System (INIS)

    Wang, Shuang; Brigham, John C

    2012-01-01

    A proof-of-concept study is presented for a strategy to obtain maximally efficient and accurate morphing structures composed of active materials such as shape memory polymers (SMP) through synchronization of adaptable and localized activation and actuation. The work focuses on structures or structural components entirely composed of thermo-responsive SMP, and particularly utilizes the ability of such materials to display controllable variable stiffness. The study presents and employs a computational inverse mechanics approach that combines a computational representation of the SMP thermo-mechanical behavior with a nonlinear optimization algorithm to determine location, magnitude and sequencing of the activation and actuation to obtain a desired shape change subject to design objectives such as prevention of damage. Two numerical examples are presented in which the synchronization of the activation and actuation and the location of activation excitation were optimized with respect to the combined thermal and mechanical energy for design concepts in morphing skeletal structural components. In all cases the concept of localized activation along with the optimal design strategy were able to produce far more energy efficient morphing structures and more accurately reach the desired shape change in comparison to traditional methods that require complete structural activation prior to actuation. (paper)

  7. FOREWORD: Some thoughts about Jürgen Hafner's work in computational materials science Some thoughts about Jürgen Hafner's work in computational materials science

    Science.gov (United States)

    Heine, Volker

    2011-10-01

    groups extended these studies to molten [19] and quasicrystalline metals. The stunning result was that among the distorted structures there was a region where quasicrystals were stable with the lowest energy among all the structures they tried and which had shown up elsewhere [20]. In addition to Jürgen Hafner's actual research work published in over 600 research papers, including numerous review articles, several contributions to books and one monograph, he has done a great deal to establish our field of electronic structure calculation as the basis for understanding materials in Austria and across Europe. The founding and expansion of the Computational Materials Science Centre (CMS) in Vienna owes much to him, as well as the development of the European Psi-k network where he served as acting chairman in 1997-1999. He has been one of the leaders of the 'Surfaces and Catalysis Working Group' of Psi-k, and the instigator of several 'Theory Meets Industry' workshops [21] to stimulate the transfer of our methodology to industrial problems. Jürgen Hafner has always aimed for the highest intellectual standards. His nose for finding the most advanced work going on elsewhere has resulted in many international cooperations, including some in the USA and Japan. His list of international joint research projects runs to many pages. This in turn has been a major contributor to European cooperation, and in making it now the leading area in the world for our field. Hafner's research has always been linked closely to understanding puzzling experimental results, and in this way he has helped to establish a good reputation for computational physics within the mainstream of condensed matter physics of materials. It has taken quite a long time to establish computer simulations as a respectable component of research in condensed matter physics. "It is not real theory" people sneered from one side, and "computer simulations are not like real experiments" from the other. In the late 1990s a

  8. Experimental fretting-wear studies of steam generator materials

    International Nuclear Information System (INIS)

    Fisher, N.J.; Chow, A.B.; Weckwerth, M.K.

    1994-01-01

    Flow-induced vibration of steam generator tubes results in fretting-wear damage due to impacting and rubbing of the tubes against their supports. This damage can be predicted by computing tube response to flow-induced excitation forces using analytical techniques, and then relating this response to resultant wear damage using experimentally-derived wear coefficients. Fretting-wear of steam generator materials has been studied experimentally at Chalk River Laboratories for two decades. Tests are conducted in machines that simulate steam generator environmental conditions and tube-to-support dynamic interactions. Different tube and support materials, tube-to-support clearances and tube support geometries have been studied. As well, the effect of environmental conditions, such as temperature, oxygen content, pH and chemistry control additive, have been investigated. Early studies showed that damage was related to contact force as long as other parameters, such as geometry and motion were held constant. Later studies have shown that damage is related to a parameter called work-rate, which combines both contact force and sliding distance. Results of short- and long-term fretting-wear tests for CANDU steam generator materials at realistic environmental conditions are presented. These results demonstrate that work-rate is appropriate correlating parameter for impact-sliding interaction

  9. Influences of Light-emitting Diode Illumination Bleaching Technique on Nanohardness of Computer-aided Design and Computer-aided Manufacturing Ceramic Restorative Materials.

    Science.gov (United States)

    Juntavee, Niwut; Juntavee, Apa; Saensutthawijit, Phuwiwat

    2018-02-01

    This study evaluated the effect of light-emitting diode (LED) illumination bleaching technique on the surface nanohardness of various computer-aided design and computer-aided manufacturing (CAD/CAM) ceramic materials. Twenty disk-shaped samples (width, length, and thickness = 10, 15, and 2 mm) were prepared from each of the ceramic materials for CAD/CAM, including Lava™ Ultimate (L V ), Vita Enamic® (E n ) IPS e.max® CAD (M e ), inCoris® TZI (I C ), and Prettau® zirconia (P r ). The samples from each type of ceramic were randomly divided into two groups based on the different bleaching techniques to be used on them, using 35% hydrogen peroxide with and without LED illumination. The ceramic disk samples were bleached according to the manufacturer's instruction. Surface hardness test was performed before and after bleaching using nanohardness tester with a Berkovich diamond indenter. The respective Vickers hardness number upon no bleaching and bleaching without or with LED illumination [mean ± standard deviation (SD)] for each type of ceramic were as follows: 102.52 ± 2.09, 101.04 ± 1.18, and 98.17 ± 1.15 for L V groups; 274.96 ± 5.41, 271.29 ± 5.94, and 268.20 ± 7.02 for E n groups; 640.74 ± 31.02, 631.70 ± 22.38, and 582.32 ± 33.88 for M e groups; 1,442.09 ± 35.07, 1,431.32 ± 28.80, and 1,336.51 ± 34.03 for I C groups; and 1,383.82 ± 33.87, 1,343.51 ± 38.75, and 1,295.96 ± 31.29 for P r groups. The results indicated surface hardness reduction following the bleaching procedure of varying degrees for different ceramic materials. Analysis of variance (ANOVA) revealed a significant reduction in surface hardness due to the effect of bleaching technique, ceramic material, and the interaction between bleaching technique and ceramic material (p LED illumination exhibited more reduction in surface hardness of dental ceramic than what was observed without LED illumination. Clinicians should consider protection of the existing restoration while bleaching.

  10. Data mining for materials design: A computational study of single molecule magnet

    Energy Technology Data Exchange (ETDEWEB)

    Dam, Hieu Chi [Japan Advanced Institute of Science and Technology, 1-1 Asahidai, Nomi, Ishikawa 923-1292 (Japan); Faculty of Physics, Vietnam National University, 334 Nguyen Trai, Hanoi (Viet Nam); Pham, Tien Lam; Ho, Tu Bao [Japan Advanced Institute of Science and Technology, 1-1 Asahidai, Nomi, Ishikawa 923-1292 (Japan); Nguyen, Anh Tuan [Faculty of Physics, Vietnam National University, 334 Nguyen Trai, Hanoi (Viet Nam); Nguyen, Viet Cuong [HPC Systems, Inc., 3-9-15 Kaigan, Minato-ku, Tokyo 108-0022 (Japan)

    2014-01-28

    We develop a method that combines data mining and first principles calculation to guide the designing of distorted cubane Mn{sup 4+} Mn {sub 3}{sup 3+} single molecule magnets. The essential idea of the method is a process consisting of sparse regressions and cross-validation for analyzing calculated data of the materials. The method allows us to demonstrate that the exchange coupling between Mn{sup 4+} and Mn{sup 3+} ions can be predicted from the electronegativities of constituent ligands and the structural features of the molecule by a linear regression model with high accuracy. The relations between the structural features and magnetic properties of the materials are quantitatively and consistently evaluated and presented by a graph. We also discuss the properties of the materials and guide the material design basing on the obtained results.

  11. Experimental investigation of surface determination process on multi-material components for dimensional computed tomography

    DEFF Research Database (Denmark)

    Borges de Oliveira, Fabrício; Stolfi, Alessandro; Bartscher, Markus

    2016-01-01

    The possibility of measuring multi-material components, while assessing inner and outer features simultaneously makes X-ray computed tomography (CT) the latest evolution in the field of coordinate measurement systems (CMSs). However, the difficulty in selecting suitable scanning parameters and su...

  12. Quantitative material decomposition using spectral computed tomography with an energy-resolved photon-counting detector

    International Nuclear Information System (INIS)

    Lee, Seungwan; Choi, Yu-Na; Kim, Hee-Joung

    2014-01-01

    Dual-energy computed tomography (CT) techniques have been used to decompose materials and characterize tissues according to their physical and chemical compositions. However, these techniques are hampered by the limitations of conventional x-ray detectors operated in charge integrating mode. Energy-resolved photon-counting detectors provide spectral information from polychromatic x-rays using multiple energy thresholds. These detectors allow simultaneous acquisition of data in different energy ranges without spectral overlap, resulting in more efficient material decomposition and quantification for dual-energy CT. In this study, a pre-reconstruction dual-energy CT technique based on volume conservation was proposed for three-material decomposition. The technique was combined with iterative reconstruction algorithms by using a ray-driven projector in order to improve the quality of decomposition images and reduce radiation dose. A spectral CT system equipped with a CZT-based photon-counting detector was used to implement the proposed dual-energy CT technique. We obtained dual-energy images of calibration and three-material phantoms consisting of low atomic number materials from the optimal energy bins determined by Monte Carlo simulations. The material decomposition process was accomplished by both the proposed and post-reconstruction dual-energy CT techniques. Linear regression and normalized root-mean-square error (NRMSE) analyses were performed to evaluate the quantitative accuracy of decomposition images. The calibration accuracy of the proposed dual-energy CT technique was higher than that of the post-reconstruction dual-energy CT technique, with fitted slopes of 0.97–1.01 and NRMSEs of 0.20–4.50% for all basis materials. In the three-material phantom study, the proposed dual-energy CT technique decreased the NRMSEs of measured volume fractions by factors of 0.17–0.28 compared to the post-reconstruction dual-energy CT technique. It was concluded that the

  13. Computational Thermodynamics of Materials Zi-Kui Liu and Yi Wang

    Energy Technology Data Exchange (ETDEWEB)

    Devanathan, Ram

    2017-02-01

    This authoritative volume introduces the reader to computational thermodynamics and the use of this approach to the design of material properties by tailoring the chemical composition. The text covers applications of this approach, introduces the relevant computational codes, and offers exercises at the end of each chapter. The book has nine chapters and two appendices that provide background material on computer codes. Chapter 1 covers the first and second laws of thermodynamics, introduces the spinodal as the limit of stability, and presents the Gibbs-Duhem equation. Chapter 2 focuses on the Gibbs energy function. Starting with a homogeneous system with a single phase, the authors proceed to phases with variable compositions, and polymer blends. The discussion includes the contributions of external electric and magnetic fields to the Gibbs energy. Chapter 3 deals with phase equilibria in heterogeneous systems, the Gibbs phase rule, and phase diagrams. Chapter 4 briefly covers experimental measurements of thermodynamic properties used as input for thermodynamic modeling by Calculation of Phase Diagrams (CALPHAD). Chapter 5 discusses the use of density functional theory to obtain thermochemical data and fill gaps where experimental data is missing. The reader is introduced to the Vienna Ab Initio Simulation Package (VASP) for density functional theory and the YPHON code for phonon calculations. Chapter 6 introduces the modeling of Gibbs energy of phases with the CALPHAD method. Chapter 7 deals with chemical reactions and the Ellingham diagram for metal-oxide systems and presents the calculation of the maximum reaction rate from equilibrium thermodynamics. Chapter 8 is devoted to electrochemical reactions and Pourbaix diagrams with application examples. Chapter 9 concludes this volume with the application of a model of multiple microstates to Ce and Fe3Pt. CALPHAD modeling is briefly discussed in the context of genomics of materials. The book introduces basic

  14. The influence on the images of computed tomography caused by the use of artificial cranial reconstructive materials

    International Nuclear Information System (INIS)

    Itokawa, Hiroshi; Moriya, Masao; Fujimoto, Michio; Nagashima, Goro; Suzuki, Ryuta; Fujimoto, Tsukasa; Yasuda, Mitsuyoshi; Kato, Kyoichi; Hirade, Tsuneo

    2008-01-01

    Various materials have been used for cranioplasty; however these materials frequently produce artifacts that appear when examined with conventional radiography. Computed tomography (CT) in particular, detects high density artifacts near artificial bones, which is manipulated by increased noise, and limits diagnostic performance. The purpose of this study was to evaluate the extent and shape of the artifacts due to artificial cranial bones and to consider CT imaging parameters necessary for accurate recognition of structures under the materials. Four different artificial bone materials were evaluated in this study: hydroxyapatite with 40% or 50% porosity, titanium plate, and hydroxyapatite-polymethylmethacrylate composite (HA-PMMA). CT scanning was performed with standard clinical settings. Sample specimens were placed on the right side, under the artificial bones, and CT was performed to evaluate specimen visibility. We compared the artifacts created by the four bone types listed above, and measured the CT, values of those materials. With ordinary scan settings, all the artificial bones revealed high-density artifact surrounding the materials, including the inability to accurately measure specimen thickness. The upper part of the specimen in contact with the artificial bones could not be distinguished from the artifact. The CT value in the medial aspect of the artificial bones increased more than the actual CT values. Of the four artificial bone materials studied, HA-PMMA produced the fewest artifacts. Description of the structures under the artificial bones can be improved by extending the window width to aproximately twice that of normal settings. (author)

  15. Computed tomography assessment of the efficiency of different techniques for removal of root canal filling material

    International Nuclear Information System (INIS)

    Dall'agnol, Cristina; Barletta, Fernando Branco; Hartmann, Mateus Silveira Martins

    2008-01-01

    This study evaluated the efficiency of different techniques for removal of filling material from root canals, using computed tomography (CT). Sixty mesial roots from extracted human mandibular molars were used. Root canals were filled and, after 6 months, the teeth were randomly assigned to 3 groups, according to the root-filling removal technique: Group A - hand instrumentation with K-type files; Group B - reciprocating instrumentation with engine-driven K-type files; and Group C rotary instrumentation with engine-driven ProTaper system. CT scans were used to assess the volume of filling material inside the root canals before and after the removal procedure. In both moments, the area of filling material was outlined by an experienced radiologist and the volume of filling material was automatically calculated by the CT software program. Based on the volume of initial and residual filling material of each specimen, the percentage of filling material removed from the root canals by the different techniques was calculated. Data were analyzed statistically by ANOVA and chi-square test for linear trend (α=0.05). No statistically significant difference (p=0.36) was found among the groups regarding the percent means of removed filling material. The analysis of the association between the percentage of filling material removal (high or low) and the proposed techniques by chi-square test showed statistically significant difference (p=0.015), as most cases in group B (reciprocating technique) presented less than 50% of filling material removed (low percent removal). In conclusion, none of the techniques evaluated in this study was effective in providing complete removal of filling material from the root canals. (author)

  16. Computed tomography assessment of the efficiency of different techniques for removal of root canal filling material

    Energy Technology Data Exchange (ETDEWEB)

    Dall' agnol, Cristina; Barletta, Fernando Branco [Lutheran University of Brazil, Canoas, RS (Brazil). Dental School. Dept. of Dentistry and Endodontics]. E-mail: fbarletta@terra.com.br; Hartmann, Mateus Silveira Martins [Uninga Dental School, Passo Fundo, RS (Brazil). Postgraduate Program in Dentistry

    2008-07-01

    This study evaluated the efficiency of different techniques for removal of filling material from root canals, using computed tomography (CT). Sixty mesial roots from extracted human mandibular molars were used. Root canals were filled and, after 6 months, the teeth were randomly assigned to 3 groups, according to the root-filling removal technique: Group A - hand instrumentation with K-type files; Group B - reciprocating instrumentation with engine-driven K-type files; and Group C rotary instrumentation with engine-driven ProTaper system. CT scans were used to assess the volume of filling material inside the root canals before and after the removal procedure. In both moments, the area of filling material was outlined by an experienced radiologist and the volume of filling material was automatically calculated by the CT software program. Based on the volume of initial and residual filling material of each specimen, the percentage of filling material removed from the root canals by the different techniques was calculated. Data were analyzed statistically by ANOVA and chi-square test for linear trend ({alpha}=0.05). No statistically significant difference (p=0.36) was found among the groups regarding the percent means of removed filling material. The analysis of the association between the percentage of filling material removal (high or low) and the proposed techniques by chi-square test showed statistically significant difference (p=0.015), as most cases in group B (reciprocating technique) presented less than 50% of filling material removed (low percent removal). In conclusion, none of the techniques evaluated in this study was effective in providing complete removal of filling material from the root canals. (author)

  17. Computational investigation and synthesis of a sol-gel imprinted material for sensing application of some biologically active molecules

    Energy Technology Data Exchange (ETDEWEB)

    Atta, Nada F., E-mail: Nada_fah1@yahoo.com [Department of Chemistry, Faculty of Science, University of Cairo, Post Code 12613, Giza (Egypt); Hamed, Maher M.; Abdel-Mageed, Ali M. [Department of Chemistry, Faculty of Science, University of Cairo, Post Code 12613, Giza (Egypt)

    2010-05-14

    A hybrid sol-gel material was molecularly imprinted with a group of neurotransmitters. Imprinted material is a sol-gel thin film that is spin coated on the surface of a glassy carbon electrode. Imprinted films were characterized electrochemically using cyclic voltammetry (CV) and the encapsulated molecules were extracted from the films and complementary molecular cavities are formed that enable their rebind. The films were tested in their corresponding template solutions for rebinding using square wave voltammetry (SWV). Computational approach for exploring the primary intermolecular forces between templates and hydrolyzed form of the precursor monomer, tetraethylorthosilicate (TEOS), were carried out using Hartree-Fock method (HF). Interaction energy values were computed for each adduct formed between a monomer and a template. Analysis of the optimized conformations of various adducts could explain the mode of interaction between the templates and the monomer units. We found that interaction via the amino group is the common mode among the studied compounds and the results are in good agreement with the electrochemical measurements.

  18. Determination of tissue equivalent materials of a physical 8-year-old phantom for use in computed tomography

    International Nuclear Information System (INIS)

    Akhlaghi, Parisa; Miri Hakimabad, Hashem; Rafat Motavalli, Laleh

    2015-01-01

    This paper reports on the methodology applied to select suitable tissue equivalent materials of an 8-year phantom for use in computed tomography (CT) examinations. To find the appropriate tissue substitutes, first physical properties (physical density, electronic density, effective atomic number, mass attenuation coefficient and CT number) of different materials were studied. Results showed that, the physical properties of water and polyurethane (as soft tissue), B-100 and polyvinyl chloride (PVC) (as bone) and polyurethane foam (as lung) agree more with those of original tissues. Then in the next step, the absorbed doses in the location of 25 thermoluminescent dosimeters (TLDs) as well as dose distribution in one slice of phantom were calculated for original and these proposed materials by Monte Carlo simulation at different tube voltages. The comparisons suggested that at tube voltages of 80 and 100 kVp using B-100 as bone, water as soft tissue and polyurethane foam as lung is suitable for dosimetric study in pediatric CT examinations. In addition, it was concluded that by considering just the mass attenuation coefficient of different materials, the appropriate tissue equivalent substitutes in each desired X-ray energy range could be found. - Highlights: • A methodology to select tissue equivalent materials for use in CT was proposed. • Physical properties of different materials were studied. • TLDs dose and dose distribution were calculated for original and proposed materials. • B-100 as bone, and water as soft tissue are best substitute materials at 80 kVp. • Mass attenuation coefficient is determinant for selecting best tissue substitutes

  19. Human Perception, SBS Sympsoms and Performance of Office Work during Exposure to Air Polluted by Building Materials and Personal Computers

    DEFF Research Database (Denmark)

    Bako-Biro, Zsolt

    The present thesis deals with the impact of polluted air from building materials and personal computers on human perception, Sick Building Syndrome (SBS) symptoms and performance of office work. These effects have been studies in a series of experiments that are described in two different chapters...

  20. Separation of hepatic iron and fat by dual-source dual-energy computed tomography based on material decomposition: an animal study.

    Directory of Open Access Journals (Sweden)

    Jing Ma

    Full Text Available OBJECTIVE: To explore the feasibility of dual-source dual-energy computed tomography (DSDECT for hepatic iron and fat separation in vivo. MATERIALS AND METHODS: All of the procedures in this study were approved by the Research Animal Resource Center of Shanghai Ruijin Hospital. Sixty rats that underwent DECT scanning were divided into the normal group, fatty liver group, liver iron group, and coexisting liver iron and fat group, according to Prussian blue and HE staining. The data for each group were reconstructed and post-processed by an iron-specific, three-material decomposition algorithm. The iron enhancement value and the virtual non-iron contrast value, which indicated overloaded liver iron and residual liver tissue, respectively, were measured. Spearman's correlation and one-way analysis of variance (ANOVA were performed, respectively, to analyze statistically the correlations with the histopathological results and differences among groups. RESULTS: The iron enhancement values were positively correlated with the iron pathology grading (r = 0.729, p<0.001. Virtual non-iron contrast (VNC values were negatively correlated with the fat pathology grading (r = -0.642,p<0.0001. Different groups showed significantly different iron enhancement values and VNC values (F = 25.308,p<0.001; F = 10.911, p<0.001, respectively. Among the groups, significant differences in iron enhancement values were only observed between the iron-present and iron-absent groups, and differences in VNC values were only observed between the fat-present and fat-absent groups. CONCLUSION: Separation of hepatic iron and fat by dual energy material decomposition in vivo was feasible, even when they coexisted.

  1. A numerical study on stress distribution across the ankle joint: Effects of material distribution of bone, muscle force and ligaments.

    Science.gov (United States)

    Mondal, Subrata; Ghosh, Rajesh

    2017-09-01

    The goal of this study is to develop a realistic three dimensional FE model of intact ankle joint. Three dimensional FE model of the intact ankle joint was developed using computed tomography data sets. The effect of muscle force, ligaments and proper material property distribution of bone on stress distribution across the intact ankle joint was studied separately. Present study indicates bone material property, ligaments and muscle force have influence on stress distribution across the ankle joint. Proper bone material, ligaments and muscle must be considered in the computational model for pre-clinical analysis of ankle prosthesis.

  2. Integrated Computational Materials Engineering Development of Advanced High Strength Steel for Lightweight Vehicles

    Energy Technology Data Exchange (ETDEWEB)

    Hector, Jr., Louis G. [General Motors, Warren, MI (United States); McCarty, Eric D. [United States Automotive Materials Partnership LLC (USAMP), Southfield, MI (United States)

    2017-07-31

    The goal of the ICME 3GAHSS project was to successfully demonstrate the applicability of Integrated Computational Materials Engineering (ICME) for the development and deployment of third generation advanced high strength steels (3GAHSS) for immediate weight reduction in passenger vehicles. The ICME approach integrated results from well-established computational and experimental methodologies to develop a suite of material constitutive models (deformation and failure), manufacturing process and performance simulation modules, a properties database, as well as the computational environment linking them together for both performance prediction and material optimization. This is the Final Report for the ICME 3GAHSS project, which achieved the fol-lowing objectives: 1) Developed a 3GAHSS ICME model, which includes atomistic, crystal plasticity, state variable and forming models. The 3GAHSS model was implemented in commercially available LS-DYNA and a user guide was developed to facilitate use of the model. 2) Developed and produced two 3GAHSS alloys using two different chemistries and manufacturing processes, for use in calibrating and validating the 3GAHSS ICME Model. 3) Optimized the design of an automotive subassembly by substituting 3GAHSS for AHSS yielding a design that met or exceeded all baseline performance requirements with a 30% mass savings. A technical cost model was also developed to estimate the cost per pound of weight saved when substituting 3GAHSS for AHSS. The project demonstrated the potential for 3GAHSS to achieve up to 30% weight savings in an automotive structure at a cost penalty of up to $0.32 to $1.26 per pound of weight saved. The 3GAHSS ICME Model enables the user to design 3GAHSS to desired mechanical properties in terms of strength and ductility.

  3. Degradation of metallic materials studied by correlative tomography

    Science.gov (United States)

    Burnett, T. L.; Holroyd, N. J. H.; Lewandowski, J. J.; Ogurreck, M.; Rau, C.; Kelley, R.; Pickering, E. J.; Daly, M.; Sherry, A. H.; Pawar, S.; Slater, T. J. A.; Withers, P. J.

    2017-07-01

    There are a huge array of characterization techniques available today and increasingly powerful computing resources allowing for the effective analysis and modelling of large datasets. However, each experimental and modelling tool only spans limited time and length scales. Correlative tomography can be thought of as the extension of correlative microscopy into three dimensions connecting different techniques, each providing different types of information, or covering different time or length scales. Here the focus is on the linking of time lapse X-ray computed tomography (CT) and serial section electron tomography using the focussed ion beam (FIB)-scanning electron microscope to study the degradation of metals. Correlative tomography can provide new levels of detail by delivering a multiscale 3D picture of key regions of interest. Specifically, the Xe+ Plasma FIB is used as an enabling tool for large-volume high-resolution serial sectioning of materials, and also as a tool for preparation of microscale test samples and samples for nanoscale X-ray CT imaging. The exemplars presented illustrate general aspects relating to correlative workflows, as well as to the time-lapse characterisation of metal microstructures during various failure mechanisms, including ductile fracture of steel and the corrosion of aluminium and magnesium alloys. Correlative tomography is already providing significant insights into materials behaviour, linking together information from different instruments across different scales. Multiscale and multifaceted work flows will become increasingly routine, providing a feed into multiscale materials models as well as illuminating other areas, particularly where hierarchical structures are of interest.

  4. Global Seabed Materials and Habitats Mapped: The Computational Methods

    Science.gov (United States)

    Jenkins, C. J.

    2016-02-01

    What the seabed is made of has proven difficult to map on the scale of whole ocean-basins. Direct sampling and observation can be augmented with proxy-parameter methods such as acoustics. Both avenues are essential to obtain enough detail and coverage, and also to validate the mapping methods. We focus on the direct observations such as samplings, photo and video, probes, diver and sub reports, and surveyed features. These are often in word-descriptive form: over 85% of the records for site materials are in this form, whether as sample/view descriptions or classifications, or described parameters such as consolidation, color, odor, structures and components. Descriptions are absolutely necessary for unusual materials and for processes - in other words, for research. This project dbSEABED not only has the largest collection of seafloor materials data worldwide, but it uses advanced computing math to obtain the best possible coverages and detail. Included in those techniques are linguistic text analysis (e.g., Natural Language Processing, NLP), fuzzy set theory (FST), and machine learning (ML, e.g., Random Forest). These techniques allow efficient and accurate import of huge datasets, thereby optimizing the data that exists. They merge quantitative and qualitative types of data for rich parameter sets, and extrapolate where the data are sparse for best map production. The dbSEABED data resources are now very widely used worldwide in oceanographic research, environmental management, the geosciences, engineering and survey.

  5. Computational study on the behaviors of granular materials under mechanical cycling

    International Nuclear Information System (INIS)

    Wang, Xiaoliang; Ye, Minyou; Chen, Hongli

    2015-01-01

    Considering that fusion pebble beds are probably subjected to the cyclic compression excitation in their future applications, we presented a computational study to report the effect of mechanical cycling on the behaviors of granular matter. The correctness of our numerical experiments was confirmed by a comparison with the effective medium theory. Under the cyclic loads, the fast granular compaction was observed to evolve in a stretched exponential law. Besides, the increasing stiffening in packing structure, especially the decreasing moduli pressure dependence due to granular consolidation, was also observed. For the force chains inside the pebble beds, both the internal force distribution and the spatial distribution of force chains would become increasingly uniform as the external force perturbation proceeded and therefore produced the stress relief on grains. In this case, the originally proposed 3-parameter Mueth function was found to fail to describe the internal force distribution. Thereby, its improved functional form with 4 parameters was proposed here and proved to better fit the data. These findings will provide more detailed information on the pebble beds for the relevant fusion design and analysis

  6. Ab Initio Molecular-Dynamics Simulation of Neuromorphic Computing in Phase-Change Memory Materials.

    Science.gov (United States)

    Skelton, Jonathan M; Loke, Desmond; Lee, Taehoon; Elliott, Stephen R

    2015-07-08

    We present an in silico study of the neuromorphic-computing behavior of the prototypical phase-change material, Ge2Sb2Te5, using ab initio molecular-dynamics simulations. Stepwise changes in structural order in response to temperature pulses of varying length and duration are observed, and a good reproduction of the spike-timing-dependent plasticity observed in nanoelectronic synapses is demonstrated. Short above-melting pulses lead to instantaneous loss of structural and chemical order, followed by delayed partial recovery upon structural relaxation. We also investigate the link between structural order and electrical and optical properties. These results pave the way toward a first-principles understanding of phase-change physics beyond binary switching.

  7. Synthesis & Studies of New Non-Destructive Read-Out Materials for Optical Storage and Optical Switches

    National Research Council Canada - National Science Library

    Rentzepis, Peter M

    2005-01-01

    .... The optical, chemical and spectroscopic properties of this non-destructive write/read/erase computer memory material have been studied This organic storage system consists of two different molecular...

  8. FORMING SCHOOLCHILD’S PERSONALITY IN COMPUTER STUDY LESSONS AT PRIMARY SCHOOL

    Directory of Open Access Journals (Sweden)

    Natalia Salan

    2017-04-01

    Full Text Available The influence of computer on the formation of primary schoolchildren’s personality and their implementing into learning activity are considered in the article. Based on the materials of state standards and the Law of Ukraine on Higher Education the concepts “computer”, “information culture” are defined, modern understanding of the concept “basics of computer literacy” is identified. The main task of school propaedeutic course in Computer Studies is defined. Interactive methods of activity are singled out. They are didactic games, designing, research, collaboration in pairs, and group interaction, etc. The essential characteristics of didactic game technologies are distinguished, the peculiarities of their use at primary school in Computer Study lessons are analyzed. Positive and negative aspects of using these technologies in Computer Study lessons are defined. The expediency of using game technologies while organizing students’ educational and cognitive activity in Computer Studies is substantiated. The idea to create a school course “Computer Studies at primary school” is caused by the wide introduction of computer technics into the educational system. Today’s schoolchild has to be able to use a computer as freely and easily as he can use a pen, a pencil or a ruler. That’s why it is advisable to start studying basics of Computer Studies at the primary school age. This course is intended for the pupils of the 2nd-4th forms. Firstly, it provides mastering practical skills of computer work and, secondly, it anticipates the development of children’s logical and algorithmic thinking styles. At these lessons students acquire practical skills to work with information on the computer. Having mastered the computer skills at primary school, children will be able to use it successfully in their work. In senior classes they will be able to realize acquired knowledge of the methods of work with information, ways of problem solving

  9. The use of computational thermodynamics to predict properties of multicomponent materials for nuclear applications

    International Nuclear Information System (INIS)

    Sundman, B.; Gueneau, C.

    2013-01-01

    Computational Thermodynamics is based on physically realistic models to describe metallic and oxide crystalline phases as well as the liquid and gas in a consistent manner. The models are used to assess experimental and theoretical data for many different materials and several thermodynamic databases has been developed for steels, ceramics, semiconductor materials as well as materials for nuclear applications. Within CEA a long term work is ongoing to develop a database for the properties of nuclear fuels and structural materials. An overview of the modelling technique will be given and several examples of the application of the database to different problems, both for traditional phase diagram calculations and its use in simulating phase transformations. The following diagrams (Fig. 1, Fig. 2 and Fig.3) show calculations in the U-Pu-O system. (authors)

  10. Material Programming

    DEFF Research Database (Denmark)

    Vallgårda, Anna; Boer, Laurens; Tsaknaki, Vasiliki

    2017-01-01

    . Consequently we ask what the practice of programming and giving form to such materials would be like? How would we be able to familiarize ourselves with the dynamics of these materials and their different combinations of cause and effect? Which tools would we need and what would they look like? Will we program......, and color, but additionally being capable of sensing, actuating, and computing. Indeed, computers will not be things in and by themselves, but embedded into the materials that make up our surroundings. This also means that the way we interact with computers and the way we program them, will change...... these computational composites through external computers and then transfer the code them, or will the programming happen closer to the materials? In this feature we outline a new research program that floats between imagined futures and the development of a material programming practice....

  11. Electronic cleansing for computed tomography (CT) colonography using a scale-invariant three-material model

    NARCIS (Netherlands)

    Serlie, Iwo W. O.; Vos, Frans M.; Truyen, Roel; Post, Frits H.; Stoker, Jaap; van Vliet, Lucas J.

    2010-01-01

    A well-known reading pitfall in computed tomography (CT) colonography is posed by artifacts at T-junctions, i.e., locations where air-fluid levels interface with the colon wall. This paper presents a scale-invariant method to determine material fractions in voxels near such T-junctions. The proposed

  12. Computational simulation of the creep-rupture process in filamentary composite materials

    Science.gov (United States)

    Slattery, Kerry T.; Hackett, Robert M.

    1991-01-01

    A computational simulation of the internal damage accumulation which causes the creep-rupture phenomenon in filamentary composite materials is developed. The creep-rupture process involves complex interactions between several damage mechanisms. A statistically-based computational simulation using a time-differencing approach is employed to model these progressive interactions. The finite element method is used to calculate the internal stresses. The fibers are modeled as a series of bar elements which are connected transversely by matrix elements. Flaws are distributed randomly throughout the elements in the model. Load is applied, and the properties of the individual elements are updated at the end of each time step as a function of the stress history. The simulation is continued until failure occurs. Several cases, with different initial flaw dispersions, are run to establish a statistical distribution of the time-to-failure. The calculations are performed on a supercomputer. The simulation results compare favorably with the results of creep-rupture experiments conducted at the Lawrence Livermore National Laboratory.

  13. Computer processing of nuclear material data in the German Democratic Republic - as of August 1980

    International Nuclear Information System (INIS)

    Burmester, M.; Helming, M.

    1981-01-01

    A description is given of the computer-based processing of safeguards information within the frame of the State System of Accounting for and Control of Nuclear Material. Software includes the programmes ICR, PILMBR, LISTE, POL, DELE and SIP which produce the required reports to the IAEA on magnetic type and in the form of printouts, and provide a series of relevant information and data essentially facilitating the fulfilment of national obligations in the field of nuclear material control. (author)

  14. Characterization of nanophase materials by x-ray diffraction and computer simulation

    International Nuclear Information System (INIS)

    Eastman, J.A.; Thompson, L.J.

    1989-06-01

    X-ray diffraction experiments on nanophase Pd have been performed with the primary goal of determining the nature of grain boundary structures in nanophase materials. A kinematical diffraction analysis has been developed to interpret x-ray θ--2θ data by comparing actual scans with scans produced by computer simulation. This simulation program has been used to explore the effects on diffracted intensity of a variety of microstructural and grain boundary structural parameters such as void concentration, grain size, grain boundary width, and changes in interplanar spacing and density in grain boundary regions. It has been found that a reasonable match to experimental data is produced by at least two model structures; in one, the material contains randomly positioned voids or vacancies, while in the other, the interplanar spacings in grain boundary regions are varied with respect to the spacings found in the grain interiors. 7 refs., 4 figs

  15. Fluorescent X-ray computed tomography using synchrotron radiation for imaging nonradioactive tracer materials

    Energy Technology Data Exchange (ETDEWEB)

    Akiba, Masahiro; Yuasa, Tetsuya; Uchida, Akira; Akatsuka, Takao [Yamagata Univ., Yonezawa (Japan). Electrical and Information of Engineering; Takeda, Tohoru; Hyodo, Kazuyuki; Itai, Yuji

    1997-09-01

    We describe a system of fluorescent X-ray computed tomography using synchrotron radiation (SR-FXCT) to image nonradioactive contrast materials. The system operates on the basis of computed tomography (CT) scanned by the pencil beam. In the previous experiment, we have imaged an acrylic cylindrical phantom with cross-shaped channel, filled with a diluted iodine-based tracer material of 200 {mu}g/ml. This research is aimed to improve image quality, to select the optimum energy of the incident X-ray, to confirm quantitative evaluation of the image, and to demonstrate FXCT image for living body. First, we simulated output energy profile by the Monte Carlo simulation and confirmed to predetermine the incident X-ray energy at 37 keV, in order to separate the fluorescent photons from background scattering components. Next, the imaging experiment was performed by using conventional CT algorithm under the optimum parameter at the Tristan Accumulation Ring, KEK, Japan. An acrylic phantom containing five paraxial channels of 5 and 4 mm in diameter, could be imaged; where each channel was respectively filled with diluted iodine-based contrast materials of 50, 100, 200 and 500 {mu}g/ml. From the reconstructed image, we confirmed quantitativity in the FXCT image. Finally, a rat`s brain was imaged in vitro by FXCT and monochromatic transmission CT. The comparison between these results showed that the iodine-rich region in the FXCT image corresponded with that in the monochromatic transmission CT image. (author)

  16. A New Approach for Studying Bond Rupture/Closure of a Spiro Benzopyran Photochromic Material: Reactivity Descriptors Derived from Frontier Orbitals and DFT Computed Electrostatic Potential Energy Surface Maps

    Directory of Open Access Journals (Sweden)

    M. S. A. Abdel-Mottaleb

    2016-01-01

    Full Text Available This paper focuses on computations technique within the framework of the TD-DFT theory for studying the relationship between structure-properties of reversible conversion of photochromic materials. Specifically, we report on 1′,3′-dihydro-8-methoxy-1′,3′,3′-trimethyl-6-nitrospiro[2H-1-benzopyran-2,2′-(2H-indole] (SP and its isomers. TD-DFT calculated UV-Vis electronic spectra of the closed and open isomers of this photochromic material are in excellent agreement with the experimental results. Moreover, this paper reports on the results of theoretical investigations of reactivity indices that may govern the conversion between spiropyrans and its isomers. In addition, the solvent and rigidity of the medium significantly control the thermal bleaching of the photogenerated colored isomers and hence the switch ability pattern of the photochromic material. The effect of molecular structure computed by DFT in gas-phase and solvents on Cspiro-O bond length has been shown to correlate with photochromic properties. For this compound, DFT optimized geometry could be used to predict photochromism. Furthermore, in an attempt to predict the driving force for MC → SP, this work explores, for the first time, profitable exploitation of the calculated and visualized mapped electrostatic potential energy surfaces (ESP map. Interestingly, it seems that the electrostatic potential forces over the molecular fragments govern spirobond rupture/closure reactions. Thermodynamically, all-trans-colored isomer (CTT is the most stable merocyanine-like form.

  17. Computer-supported resolution of measurement conflicts: a case-study in materials science

    NARCIS (Netherlands)

    de Jong, Hidde; Mars, Nicolaas; van der Vet, P.E.

    1999-01-01

    Resolving conflicts between different measurements ofa property of a physical system may be a key step in a discovery process. With the emergence of large-scale databases and knowledge bases with property measurements, computer support for the task of conflict resolution has become highly desirable.

  18. Computer modelling of microporous materials

    NARCIS (Netherlands)

    Catlow, C.R.A.; Santen, van R.A.; Smit, B.

    2004-01-01

    Microporous materials, including both zeolites and aluminophosphates are amongst the most fascinating classes of materials, with wide ranging important applications in catalysis, gas separation and ion exchange. The breadth of the field has, moreover, been extended in the last ten years by the

  19. Computation of Thermodynamic Equilibria Pertinent to Nuclear Materials in Multi-Physics Codes

    Science.gov (United States)

    Piro, Markus Hans Alexander

    Nuclear energy plays a vital role in supporting electrical needs and fulfilling commitments to reduce greenhouse gas emissions. Research is a continuing necessity to improve the predictive capabilities of fuel behaviour in order to reduce costs and to meet increasingly stringent safety requirements by the regulator. Moreover, a renewed interest in nuclear energy has given rise to a "nuclear renaissance" and the necessity to design the next generation of reactors. In support of this goal, significant research efforts have been dedicated to the advancement of numerical modelling and computational tools in simulating various physical and chemical phenomena associated with nuclear fuel behaviour. This undertaking in effect is collecting the experience and observations of a past generation of nuclear engineers and scientists in a meaningful way for future design purposes. There is an increasing desire to integrate thermodynamic computations directly into multi-physics nuclear fuel performance and safety codes. A new equilibrium thermodynamic solver is being developed with this matter as a primary objective. This solver is intended to provide thermodynamic material properties and boundary conditions for continuum transport calculations. There are several concerns with the use of existing commercial thermodynamic codes: computational performance; limited capabilities in handling large multi-component systems of interest to the nuclear industry; convenient incorporation into other codes with quality assurance considerations; and, licensing entanglements associated with code distribution. The development of this software in this research is aimed at addressing all of these concerns. The approach taken in this work exploits fundamental principles of equilibrium thermodynamics to simplify the numerical optimization equations. In brief, the chemical potentials of all species and phases in the system are constrained by estimates of the chemical potentials of the system

  20. Computer model for economic study of unbleached kraft paperboard production

    Science.gov (United States)

    Peter J. Ince

    1984-01-01

    Unbleached kraft paperboard is produced from wood fiber in an industrial papermaking process. A highly specific and detailed model of the process is presented. The model is also presented as a working computer program. A user of the computer program will provide data on physical parameters of the process and on prices of material inputs and outputs. The program is then...

  1. Efficacy of CM-Wire, M-Wire, and Nickel-Titanium Instruments for Removing Filling Material from Curved Root Canals: A Micro-Computed Tomography Study.

    Science.gov (United States)

    Rodrigues, Clarissa Teles; Duarte, Marco Antonio Hungaro; de Almeida, Marcela Milanezi; de Andrade, Flaviana Bombarda; Bernardineli, Norberti

    2016-11-01

    The aim of this ex vivo study was to evaluate the removal of filling material after using CM-wire, M-wire, and nickel-titanium instruments in both reciprocating and rotary motions in curved canals. Thirty maxillary lateral incisors were divided into 9 groups according to retreatment procedures: Reciproc R25 followed by Mtwo 40/.04 and ProDesign Logic 50/.01 files; ProDesign R 25/.06 followed by ProDesign Logic 40/.05 and ProDesign Logic 50/.01 files; and Gates-Glidden drills, Hedström files, and K-files up to apical size 30 followed by K-file 40 and K-file 50 up to the working length. Micro-computed tomography scans were performed before and after each reinstrumentation procedure to evaluate root canal filling removal. Statistical analysis was performed with Kruskal-Wallis, Friedman, and Wilcoxon tests (P < .05). No significant differences in filling material removal were found in the 3 groups of teeth. The use of Mtwo and ProDesign Logic 40/.05 rotary files did not enhance filling material removal after the use of reciprocating files. The use of ProDesign Logic 50/.01 files significantly reduced the amount of filling material at the apical levels compared with the use of reciprocating files. Association of reciprocating and rotary files was capable of removing a large amount of filling material in the retreatment of curved canals, irrespective of the type of alloy of the instruments. The use of a ProDesign Logic 50/.01 file for apical preparation significantly reduced the amount of remnant material in the apical portion when compared with reciprocating instruments. Copyright © 2016 American Association of Endodontists. Published by Elsevier Inc. All rights reserved.

  2. Advances in X-ray powder diffraction profile analysis and its application in ceramic material studies

    International Nuclear Information System (INIS)

    Zhang, Y.

    1988-01-01

    This dissertation is concerned with the following major aspects: (1) the development of necessary computer codes to carry out X-ray powder diffraction profile analysis (XPDPA) calculations; (2) the establishment of a general reference material (GRM) which greatly extends the application of XPDPA and the study of the application of the GRM in profile analysis; (3) the determination of the coherent diffracting domain size and the lattice residual microstrain for some shock-modified and jet-milled materials. A computer code for diffraction profile refinement, XRAYL, fits a diffraction profile with any one of five mathematical functions, either as symmetric or asymmetric (split mode) forms. The resulting patterns meet the requirements for successful profile analysis of microstrain and crystallite size. Powder diffraction profile analysis requires an instrument calibration standard to correct data for instrumental profiles due to the system optics. A general reference material, LaB 6 , has been established. The pattern of this LaB 6 powder can be used to generate a reference pattern for any other substance. Through three applications, it has been shown that this LaB 6 sample can be used to remove the instrumental broadenings and gives reasonable size and strain estimates in the profile analysis of other materials. Many previous studies have shown that the solid state reactivity and physical properties of some ceramic materials can be substantially enhanced. XPDPA techniques have been used to study the plastic deformation and the reduction of crystallite size for eight shock-modified ceramic materials. The size and strain values of these materials are correlated with shock parameters

  3. Computational Study on Spirocyclic Compounds as Energetic Materials (I)

    Energy Technology Data Exchange (ETDEWEB)

    Seok, Won K. [Dongguk Univ., Seoul (Korea, Republic of)

    2014-04-15

    The molecular structures of 2,6-diaza-1,3,5,7-tetraoxaspiro heptane and its dinitro derivative, 2,6-dinitro-2,6-diaza-1,3,5,7-tetraoxaspiro heptane, were fully optimized without symmetry constraints at HF/6-31G level of theory. A bisected conformation with respect to the ring is preferred with a C{sub 2} symmetric structure. The density of each molecule in the crystalline state was estimated to 1.12 and 2.36 g/cm{sup 3} using PM3/VSTO-3G calculations from the molecular volume. The heat of formation was calculated for two compounds at the CBS-4M level of theory. The detonation parameters were computed using the EXPLO5 software: D = 6282 m/s, P{sub C-J} = 127 kbar for compound, D = 7871 m/s, P{sub C-J} = 307 kbar for compound, and D = 6975 m/s, P{sub C-J} = 170 kbar for 60% compound with 40% TNT. Specific impulse of compound 1 in aluminized formulation when used as monopropellants was very similar to that of the conventional ammonium perchlorate in the same formulation of aluminum.

  4. Eighteenth Workshop on Recent Developments in Computer Simulation Studies in Condensed Matter Physics

    CERN Document Server

    Landau, David P; Schüttler, Heinz-Bernd; Computer Simulation Studies in Condensed-Matter Physics XVIII

    2006-01-01

    This volume represents a "status report" emanating from presentations made during the 18th Annual Workshop on Computer Simulations Studies in Condensed Matter Physics at the Center for Simulational Physics at the University of Georgia in March 2005. It provides a broad overview of the most recent advances in the field, spanning the range from statistical physics to soft condensed matter and biological systems. Results on nanostructures and materials are included as are several descriptions of advances in quantum simulations and quantum computing as well as.methodological advances.

  5. Theoretical studies of boron(III) complexes for the new blue luminescent material

    International Nuclear Information System (INIS)

    Lee, Jung Eun; Choi, Gyu Chul; Rim, Byung O.; Kim, Sung Min; Park, No Gill; Ha, Yun Kyoung; Kim, Young Sik

    2004-01-01

    Boron(III) complexes, BPh 2 (2-py-aza) and Bph 2 (2-py-in), are known as blue emitting materials. In this paper, we have studied various ligand effects of boron complex on the absorption (UV) and electroluminescence (EL) peaks computationally. To obtain optical properties, TD-DFT(B3LYP) methods are used with 6-31+G(d) basis set. It was found that EL peaks of those materials are calculated at 454 and 510 nm, which are considerably consistent with experimental data. From the results, we newly proposed two materials, BPh 2 (PBI-Me) and BPh 2 (PBI-Ph), as blue luminescent materials, whose calculated EL peaks are at 456 and 480 nm, respectively. Through the calculation results, newly designed compounds showed possibility as efficient and promising emitters in EL device

  6. Using Computational and Mechanical Models to Study Animal Locomotion

    Science.gov (United States)

    Miller, Laura A.; Goldman, Daniel I.; Hedrick, Tyson L.; Tytell, Eric D.; Wang, Z. Jane; Yen, Jeannette; Alben, Silas

    2012-01-01

    Recent advances in computational methods have made realistic large-scale simulations of animal locomotion possible. This has resulted in numerous mathematical and computational studies of animal movement through fluids and over substrates with the purpose of better understanding organisms’ performance and improving the design of vehicles moving through air and water and on land. This work has also motivated the development of improved numerical methods and modeling techniques for animal locomotion that is characterized by the interactions of fluids, substrates, and structures. Despite the large body of recent work in this area, the application of mathematical and numerical methods to improve our understanding of organisms in the context of their environment and physiology has remained relatively unexplored. Nature has evolved a wide variety of fascinating mechanisms of locomotion that exploit the properties of complex materials and fluids, but only recently are the mathematical, computational, and robotic tools available to rigorously compare the relative advantages and disadvantages of different methods of locomotion in variable environments. Similarly, advances in computational physiology have only recently allowed investigators to explore how changes at the molecular, cellular, and tissue levels might lead to changes in performance at the organismal level. In this article, we highlight recent examples of how computational, mathematical, and experimental tools can be combined to ultimately answer the questions posed in one of the grand challenges in organismal biology: “Integrating living and physical systems.” PMID:22988026

  7. Ab Initio Studies of Metal Hexaboride Materials

    Science.gov (United States)

    Schmidt, Kevin M.

    Metal hexaborides are refractory ceramics with several qualities relevant to materials design, such as low work functions, high hardness, low thermal expansion coefficients, and high melting points, among many other properties of interest for industrial applications. Thermal and mechanical stability is a common feature provided by the covalently-bonded network boron atoms, and electronic properties can vary significantly with the resident metal. While these materials are currently employed as electron emitters and abrasives, promising uses of these materials also include catalytic applications for chemical dissociation reactions of various molecules such as hydrogen, water and carbon monoxide, for example. However, these extensions require a thorough understanding of particular mechanical and electronic properties. This dissertation is a collection of studies focused on understanding the behavior of metal hexaboride materials using computational modeling methods to investigate materials properties of these from both classical and quantum mechanical points of view. Classical modeling is performed using molecular dynamics methods with interatomic potentials obtained from density functional theory (DFT) calculations. Atomic mean-square displacements from the quasi-harmonic approximation and lattice energetic data are produced with DFT for developing the potentials. A generalized method was also developed for the inversion of cohesive energy curves of crystalline materials; pairwise interatomic potentials are extracted using detailed geometrical descriptions of the atomic interactions and a list of atomic displacements and degeneracies. The surface structure of metal hexaborides is studied with DFT using several model geometries to describe the terminal cation layouts, and these provide a basis for further studies on metal hexaboride interactions with hydrogen. The surface electronic structure calculations show that segregated regions of metal and boron

  8. Computational studies of layered trititanates with magnetic doping

    Science.gov (United States)

    Heath, Caleb; Barraza-Lopez, Salvador; Tian, Z. Ryan

    Layered titanate nanostructures are of great interest due to their ease of synthesis, modifiability, and variety in application. A profusion of experimental literature exists for these compounds but existing computational work has been limited in both quantity and scope. We examine hydrogen trititanate (H2Ti3O7) with and without magnetic substitutional doping. Band structure, elastic properties, material stability, and magnetic properties of these titanates will be discussed. This research is supported by the Arkansas High Performance Computing Center which is funded through multiple National Science Foundation Grants and the Arkansas Economic Development Commission.

  9. Fluorescent x-ray computed tomography to visualize specific material distribution

    Science.gov (United States)

    Takeda, Tohoru; Yuasa, Tetsuya; Hoshino, Atsunori; Akiba, Masahiro; Uchida, Akira; Kazama, Masahiro; Hyodo, Kazuyuki; Dilmanian, F. Avraham; Akatsuka, Takao; Itai, Yuji

    1997-10-01

    Fluorescent x-ray computed tomography (FXCT) is being developed to detect non-radioactive contrast materials in living specimens. The FXCT systems consists of a silicon channel cut monochromator, an x-ray slit and a collimator for detection, a scanning table for the target organ and an x-ray detector for fluorescent x-ray and transmission x-ray. To reduce Compton scattering overlapped on the K(alpha) line, incident monochromatic x-ray was set at 37 keV. At 37 keV Monte Carlo simulation showed almost complete separation between Compton scattering and the K(alpha) line. Actual experiments revealed small contamination of Compton scattering on the K(alpha) line. A clear FXCT image of a phantom was obtained. Using this system the minimal detectable dose of iodine was 30 ng in a volume of 1 mm3, and a linear relationship was demonstrated between photon counts of fluorescent x-rays and the concentration of iodine contrast material. The use of high incident x-ray energy allows an increase in the signal to noise ratio by reducing the Compton scattering on the K(alpha) line.

  10. A Computer Simulation to Assess the Nuclear Material Accountancy System of a MOX Fuel Fabrication Facility

    International Nuclear Information System (INIS)

    Portaix, C.G.; Binner, R.; John, H.

    2015-01-01

    SimMOX is a computer programme that simulates container histories as they pass through a MOX facility. It performs two parallel calculations: · the first quantifies the actual movements of material that might be expected to occur, given certain assumptions about, for instance, the accumulation of material and waste, and of their subsequent treatment; · the second quantifies the same movements on the basis of the operator's perception of the quantities involved; that is, they are based on assumptions about quantities contained in the containers. Separate skeletal Excel computer programmes are provided, which can be configured to generate further accountancy results based on these two parallel calculations. SimMOX is flexible in that it makes few assumptions about the order and operational performance of individual activities that might take place at each stage of the process. It is able to do this because its focus is on material flows, and not on the performance of individual processes. Similarly there are no pre-conceptions about the different types of containers that might be involved. At the macroscopic level, the simulation takes steady operation as its base case, i.e., the same quantity of material is deemed to enter and leave the simulated area, over any given period. Transient situations can then be superimposed onto this base scene, by simulating them as operational incidents. A general facility has been incorporated into SimMOX to enable the user to create an ''act of a play'' based on a number of operational incidents that have been built into the programme. By doing this a simulation can be constructed that predicts the way the facility would respond to any number of transient activities. This computer programme can help assess the nuclear material accountancy system of a MOX fuel fabrication facility; for instance the implications of applying NRTA (near real time accountancy). (author)

  11. A Study on thermal-hydraulic characteristics of the coolant materials for the transmutation reactor

    Energy Technology Data Exchange (ETDEWEB)

    Chung, Chang Hyun; You, Young Woo; Cho, Jae Seon; Kim, Ju Youl; Kim, Do Hyoung; Kim, Yoon Ik; Yang, Hui Chang [Seoul National University, Taejon (Korea)

    1998-03-01

    The objective of this study is to provide the direction of transmutation reactor design in terms of thermal hydraulics especially through the analysis of thermal hydraulic characteristics of various candidate materials for the transmutation reactor coolant. In this study, the characteristics of coolant materials used in current nuclear power plants and candidate materials for transmutation reactor are analyzed and compared. To evaluate the thermal hydraulic characteristics, the preliminary thermal-hydraulic calculation is performed for the candidate coolant materials of transmutation reactor. An analysis of thermal-hydraulic characteristics of transmutation reactor. An analysis of thermal-hydraulic characteristics of Sodium, Lead, Lead-Bismuth, and Lead-Lithium among the liquid metals considered as the coolant of transmutation reactor is performed by using computational fluid dynamics code FLUENT, and SIMPLER algorithm. (author). 50 refs., 40 figs., 30 tabs.

  12. Computational quantum chemistry website

    International Nuclear Information System (INIS)

    1997-01-01

    This report contains the contents of a web page related to research on the development of quantum chemistry methods for computational thermochemistry and the application of quantum chemistry methods to problems in material chemistry and chemical sciences. Research programs highlighted include: Gaussian-2 theory; Density functional theory; Molecular sieve materials; Diamond thin-film growth from buckyball precursors; Electronic structure calculations on lithium polymer electrolytes; Long-distance electronic coupling in donor/acceptor molecules; and Computational studies of NOx reactions in radioactive waste storage

  13. A method to determine exactly the effective atomic number, electron density and absorbtion coefficient of materials from two Computer-Tomography measurement

    International Nuclear Information System (INIS)

    Christ, G.

    1981-01-01

    By the method of computer tomography, which is in use since about 10 years, X-ray images of a layer of interest can be produced without interference from the material present above this layer. An integral measurement of the attenuation of continuous X-radiation is sufficient to record the different attenuation behaviour in a layer for the purpose of image formation. For more information, however, can be obtained by taking into account the spectral distribution of the X-ray source and the energy dependence of the attenuation, which varies for different materials. In the experimental part of this work the measurement of the spectral distribution is described together with the necessary corrections, and the possible application of the cross sections for the relevant interaction processes, which are known from the literature is studied. As shown in the theoretical part, the attenuation coefficient can be described by an effective atomic number and the electron density of the absorber in the case of an arbitrary mixture of absorbing materials and a continuous X-ray spectrum. These two unknown material parameters can be determined by a method based on the measurement of two spectra with different spectral distribution. This is demonstrated by a one-dimensional and a two-dimensional computer simulation. (orig./WU) [de

  14. Computational chemistry

    Science.gov (United States)

    Arnold, J. O.

    1987-01-01

    With the advent of supercomputers, modern computational chemistry algorithms and codes, a powerful tool was created to help fill NASA's continuing need for information on the properties of matter in hostile or unusual environments. Computational resources provided under the National Aerodynamics Simulator (NAS) program were a cornerstone for recent advancements in this field. Properties of gases, materials, and their interactions can be determined from solutions of the governing equations. In the case of gases, for example, radiative transition probabilites per particle, bond-dissociation energies, and rates of simple chemical reactions can be determined computationally as reliably as from experiment. The data are proving to be quite valuable in providing inputs to real-gas flow simulation codes used to compute aerothermodynamic loads on NASA's aeroassist orbital transfer vehicles and a host of problems related to the National Aerospace Plane Program. Although more approximate, similar solutions can be obtained for ensembles of atoms simulating small particles of materials with and without the presence of gases. Computational chemistry has application in studying catalysis, properties of polymers, all of interest to various NASA missions, including those previously mentioned. In addition to discussing these applications of computational chemistry within NASA, the governing equations and the need for supercomputers for their solution is outlined.

  15. Computational materials science: Nanoscale plasticity

    DEFF Research Database (Denmark)

    Jacobsen, Karsten Wedel; Schiøtz, Jakob

    2002-01-01

    How does plastic deformation of polycrystalline materials with grain sizes less than 100 nm look at the atomic scale? A large-scale molecular dynamics simulation of nanocrystalline alluminium reveals some surprising behaviour.......How does plastic deformation of polycrystalline materials with grain sizes less than 100 nm look at the atomic scale? A large-scale molecular dynamics simulation of nanocrystalline alluminium reveals some surprising behaviour....

  16. Combined experimental and computational modelling studies of the solubility of nickel in strontium titanate

    NARCIS (Netherlands)

    Beale, A.M.; Paul, M.; Sankar, G.; Oldman, R.J.; Catlow, R.A.; French, S.; Fowles, M.

    2009-01-01

    A combination of X-ray techniques and atomistic computational modelling has been used to study the solubility of Ni in SrTiO3 in relation to the application of this material for the catalytic partial oxidation of methane. The experiments have demonstrated that low temperature, hydrothermal synthesis

  17. A study of visual and musculoskeletal health disorders among computer professionals in NCR Delhi

    Directory of Open Access Journals (Sweden)

    Talwar Richa

    2009-01-01

    Full Text Available Objective: To study the prevalence of health disorders among computer professionals and its association with working environment conditions. Study design: Cross sectional. Materials and Methods: A sample size of 200 computer professionals, from Delhi and NCR which included software developers, call centre workers, and data entry workers. Result: The prevalence of visual problems in the study group was 76% (152/200, and musculoskeletal problems were reported by 76.5% (153/200. It was found that there was a gradual increase in visual complaints as the number of hours spent for working on computers daily increased and the same relation was found to be true for musculoskeletal problems as well. Visual problems were less in persons using antiglare screen, and those with adequate lighting in the room. Musculoskeletal problems were found to be significantly lesser among those using cushioned chairs and soft keypad. Conclusion: A significant proportion of the computer professionals were found to be having health problems and this denotes that the occupational health of the people working in the computer field needs to be emphasized as a field of concern in occupational health.

  18. Computational and experimental studies of hydrodynamic instabilities and turbulent mixing (Review of NVIIEF efforts)

    International Nuclear Information System (INIS)

    Andronov, V.A.; Zhidov, I.G.; Meskov, E.E.; Nevmerzhitskii, N.V.; Nikiforov, V.V.; Razin, A.N.; Rogatchev, V.G.; Tolshmyakov, A.I.; Yanilkin, Yu.V.

    1995-02-01

    This report describes an extensive program of investigations conducted at Arzamas-16 in Russia over the past several decades. The focus of the work is on material interface instability and the mixing of two materials. Part 1 of the report discusses analytical and computational studies of hydrodynamic instabilities and turbulent mixing. The EGAK codes are described and results are illustrated for several types of unstable flow. Semiempirical turbulence transport equations are derived for the mixing of two materials, and their capabilities are illustrated for several examples. Part 2 discusses the experimental studies that have been performed to investigate instabilities and turbulent mixing. Shock-tube and jelly techniques are described in considerable detail. Results are presented for many circumstances and configurations

  19. Materials by design: An experimental and computational investigation on the microanatomy arrangement of porous metallic glasses

    International Nuclear Information System (INIS)

    Sarac, Baran; Klusemann, Benjamin; Xiao, Tao; Bargmann, Swantje

    2014-01-01

    The correlation of a material’s structure with its properties is one of the important unresolved issues in materials science research. This paper discusses a novel experimental and computational approach by which the influence of the pores on the mechanical properties of bulk metallic glasses (BMGs) can be systematically and quantitatively analyzed. The experimental stage involves the fabrication of a template whose pore configurations are pre-determined by computer-aided design tools, and replication of the designed patterns with BMGs. Quasi-static mechanical characterization of these complex microstructures is conducted under uniaxial tension and in-plane compression. For the numerical simulations, a non-local gradient-enhanced continuum mechanical model is established, using thermodynamic principles and periodic boundary conditions. The combination of the experimental and numerical results has identified the importance of the pore configuration, overall porosity and diameter to the spacing ratio of the pores to attain optimized material properties

  20. Reduction of metal artifact in three-dimensional computed tomography (3D CT) with dental impression materials.

    Science.gov (United States)

    Park, W S; Kim, K D; Shin, H K; Lee, S H

    2007-01-01

    Metal Artifact still remains one of the main drawbacks in craniofacial Three-Dimensional Computed Tomography (3D CT). In this study, we tried to test the efficacy of additional silicone dental impression materials as a "tooth shield" for the reduction of metal artifact caused by metal restorations and orthodontic appliances. 6 phantoms with 4 teeth were prepared for this in vitro study. Orthodontic bracket, bands and amalgam restorations were placed in each tooth to reproduce various intraoral conditions. Standardized silicone shields were fabricated and placed around the teeth. CT image acquisition was performed with and without silicone shields. Maximum value, mean, and standard deviation of Hounsfield Units (HU) were compared with the presence of silicone shields. In every situation, metal artifacts were reduced in quality and quantity when silicone shields are used. Amalgam restoration made most serious metal artifact. Silicone shields made by dental impression material might be effective way to reduce the metal artifact caused by dental restoration and orthodontic appliances. This will help more excellent 3D image from 3D CT in craniofacial area.

  1. FINCRUSH : a computer program for impact analysis of radioactive material transport cask with fins

    International Nuclear Information System (INIS)

    Ikushima, Takeshi

    1997-05-01

    In drop impact analyses for radioactive material transport cask with cooling fins, relationship between fin plastic deformation and fin energy absorption is used. This relationship was obtained by ORNL experiments and MONSER Co. in Canada. Based on ORNL experiments, a computer program FINCRUSH has been developed for rapid safety analysis of cask drop impact to obtain the maximum impact acceleration and the maximum fin deformation. Main features of FINCRUSH are as follows: (1) annulus fins on a cylindrical shell and plate fins on a disk can be treated, (2) it is capable of graphical representations for calculation results and fin absorption energy data and (3) not only main frame computer but also work stations (OS UNIX) and personal computer (OS Windows) are available for use of the FINCRUSH. In the paper, brief illustration of calculation method of FINCRUSH is presented. The second section presents comparisons between FINCRUSH and experimental results. The third section provides a use's guide for FINCRUSH. (author)

  2. FINCRUSH : a computer program for impact analysis of radioactive material transport cask with fins

    Energy Technology Data Exchange (ETDEWEB)

    Ikushima, Takeshi [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

    1997-05-01

    In drop impact analyses for radioactive material transport cask with cooling fins, relationship between fin plastic deformation and fin energy absorption is used. This relationship was obtained by ORNL experiments and MONSER Co. in Canada. Based on ORNL experiments, a computer program FINCRUSH has been developed for rapid safety analysis of cask drop impact to obtain the maximum impact acceleration and the maximum fin deformation. Main features of FINCRUSH are as follows: (1) annulus fins on a cylindrical shell and plate fins on a disk can be treated, (2) it is capable of graphical representations for calculation results and fin absorption energy data and (3) not only main frame computer but also work stations (OS UNIX) and personal computer (OS Windows) are available for use of the FINCRUSH. In the paper, brief illustration of calculation method of FINCRUSH is presented. The second section presents comparisons between FINCRUSH and experimental results. The third section provides a use`s guide for FINCRUSH. (author)

  3. Heavy ion linear accelerator for radiation damage studies of materials

    Energy Technology Data Exchange (ETDEWEB)

    Kutsaev, Sergey V.; Mustapha, Brahim; Ostroumov, Peter N.; Nolen, Jerry; Barcikowski, Albert; Pellin, Michael; Yacout, Abdellatif

    2017-03-01

    A new eXtreme MATerial (XMAT) research facility is being proposed at Argonne National Laboratory to enable rapid in situ mesoscale bulk analysis of ion radiation damage in advanced materials and nuclear fuels. This facility combines a new heavy-ion accelerator with the existing high-energy X-ray analysis capability of the Argonne Advanced Photon Source. The heavy-ion accelerator and target complex will enable experimenters to emulate the environment of a nuclear reactor making possible the study of fission fragment damage in materials. Material scientists will be able to use the measured material parameters to validate computer simulation codes and extrapolate the response of the material in a nuclear reactor environment. Utilizing a new heavy-ion accelerator will provide the appropriate energies and intensities to study these effects with beam intensities which allow experiments to run over hours or days instead of years. The XMAT facility will use a CW heavy-ion accelerator capable of providing beams of any stable isotope with adjustable energy up to 1.2 MeV/u for U-238(50+) and 1.7 MeV for protons. This energy is crucial to the design since it well mimics fission fragments that provide the major portion of the damage in nuclear fuels. The energy also allows damage to be created far from the surface of the material allowing bulk radiation damage effects to be investigated. The XMAT ion linac includes an electron cyclotron resonance ion source, a normal-conducting radio-frequency quadrupole and four normal-conducting multi-gap quarter-wave resonators operating at 60.625 MHz. This paper presents the 3D multi-physics design and analysis of the accelerating structures and beam dynamics studies of the linac.

  4. Heavy ion linear accelerator for radiation damage studies of materials.

    Science.gov (United States)

    Kutsaev, Sergey V; Mustapha, Brahim; Ostroumov, Peter N; Nolen, Jerry; Barcikowski, Albert; Pellin, Michael; Yacout, Abdellatif

    2017-03-01

    A new eXtreme MATerial (XMAT) research facility is being proposed at Argonne National Laboratory to enable rapid in situ mesoscale bulk analysis of ion radiation damage in advanced materials and nuclear fuels. This facility combines a new heavy-ion accelerator with the existing high-energy X-ray analysis capability of the Argonne Advanced Photon Source. The heavy-ion accelerator and target complex will enable experimenters to emulate the environment of a nuclear reactor making possible the study of fission fragment damage in materials. Material scientists will be able to use the measured material parameters to validate computer simulation codes and extrapolate the response of the material in a nuclear reactor environment. Utilizing a new heavy-ion accelerator will provide the appropriate energies and intensities to study these effects with beam intensities which allow experiments to run over hours or days instead of years. The XMAT facility will use a CW heavy-ion accelerator capable of providing beams of any stable isotope with adjustable energy up to 1.2 MeV/u for 238 U 50+ and 1.7 MeV for protons. This energy is crucial to the design since it well mimics fission fragments that provide the major portion of the damage in nuclear fuels. The energy also allows damage to be created far from the surface of the material allowing bulk radiation damage effects to be investigated. The XMAT ion linac includes an electron cyclotron resonance ion source, a normal-conducting radio-frequency quadrupole and four normal-conducting multi-gap quarter-wave resonators operating at 60.625 MHz. This paper presents the 3D multi-physics design and analysis of the accelerating structures and beam dynamics studies of the linac.

  5. DIAGNOSTIC POSSIBILITIES OF 3D-COMPUTED TOMOGRAPHY WITH INTRALESIONAL APPLICATION OF CONTRAST MATERIAL IN A CASE OF VERY LARGE RADICULAR MAXILLARY CYST - A CASE REPORT

    Directory of Open Access Journals (Sweden)

    Galina Gavazova

    2017-09-01

    Full Text Available Introduction: Diagnosis of odontogenic cysts despite their benign nature is a critical and challenging problem. Aim: The aim of this article is to demonstrate a different diagnostic approach in case of very large odontogenic cyst. Materials and Methods: This study was executed on one male patient aged of 38 using 3D computed tomography and contrast material inside the lesion. Differential diagnosis made by the residents was compared to the histopathological examination as the gold standard for identifying the nature of the cysts. Results: This diagnostic approach using 3D computed tomography combined with contrast material injected inside the lesion shows the real borders of the cyst of the maxilla and helps oral surgeon in planning the volume of the surgical intervention. Conclusion: Precise diagnose ensure the possibility of doing the optimal surgical intervention- a precondition for best wound healing.

  6. Quantitative description on structure-property relationships of Li-ion battery materials for high-throughput computations

    Science.gov (United States)

    Wang, Youwei; Zhang, Wenqing; Chen, Lidong; Shi, Siqi; Liu, Jianjun

    2017-12-01

    Li-ion batteries are a key technology for addressing the global challenge of clean renewable energy and environment pollution. Their contemporary applications, for portable electronic devices, electric vehicles, and large-scale power grids, stimulate the development of high-performance battery materials with high energy density, high power, good safety, and long lifetime. High-throughput calculations provide a practical strategy to discover new battery materials and optimize currently known material performances. Most cathode materials screened by the previous high-throughput calculations cannot meet the requirement of practical applications because only capacity, voltage and volume change of bulk were considered. It is important to include more structure-property relationships, such as point defects, surface and interface, doping and metal-mixture and nanosize effects, in high-throughput calculations. In this review, we established quantitative description of structure-property relationships in Li-ion battery materials by the intrinsic bulk parameters, which can be applied in future high-throughput calculations to screen Li-ion battery materials. Based on these parameterized structure-property relationships, a possible high-throughput computational screening flow path is proposed to obtain high-performance battery materials.

  7. Computer program for prediction of the deposition of material released from fixed and rotary wing aircraft

    Science.gov (United States)

    Teske, M. E.

    1984-01-01

    This is a user manual for the computer code ""AGDISP'' (AGricultural DISPersal) which has been developed to predict the deposition of material released from fixed and rotary wing aircraft in a single-pass, computationally efficient manner. The formulation of the code is novel in that the mean particle trajectory and the variance about the mean resulting from turbulent fluid fluctuations are simultaneously predicted. The code presently includes the capability of assessing the influence of neutral atmospheric conditions, inviscid wake vortices, particle evaporation, plant canopy and terrain on the deposition pattern.

  8. Materials Genome Initiative

    Science.gov (United States)

    Vickers, John

    2015-01-01

    The Materials Genome Initiative (MGI) project element is a cross-Center effort that is focused on the integration of computational tools to simulate manufacturing processes and materials behavior. These computational simulations will be utilized to gain understanding of processes and materials behavior to accelerate process development and certification to more efficiently integrate new materials in existing NASA projects and to lead to the design of new materials for improved performance. This NASA effort looks to collaborate with efforts at other government agencies and universities working under the national MGI. MGI plans to develop integrated computational/experimental/ processing methodologies for accelerating discovery and insertion of materials to satisfy NASA's unique mission demands. The challenges include validated design tools that incorporate materials properties, processes, and design requirements; and materials process control to rapidly mature emerging manufacturing methods and develop certified manufacturing processes

  9. A finite element computer program for the calculation of the resonant frequencies of anisotropic materials

    International Nuclear Information System (INIS)

    Fleury, W.H.; Rosinger, H.E.; Ritchie, I.G.

    1975-09-01

    A set of computer programs for the calculation of the flexural and torsional resonant frequencies of rectangular section bars of materials of orthotropic or higher symmetry are described. The calculations are used in the experimental determination and verification of the elastic constants of anisotropic materials. The simple finite element technique employed separates the inertial and elastic properties of the beam element into station and field transfer matrices respectively. It includes the Timoshenko beam corrections for flexure and Lekhnitskii's theory for torsion-flexure coupling. The programs also calculate the vibration shapes and surface nodal contours or Chladni figures of the vibration modes. (author)

  10. A study to compute integrated dpa for neutron and ion irradiation environments using SRIM-2013

    Science.gov (United States)

    Saha, Uttiyoarnab; Devan, K.; Ganesan, S.

    2018-05-01

    Displacements per atom (dpa), estimated based on the standard Norgett-Robinson-Torrens (NRT) model, is used for assessing radiation damage effects in fast reactor materials. A computer code CRaD has been indigenously developed towards establishing the infrastructure to perform improved radiation damage studies in Indian fast reactors. We propose a method for computing multigroup neutron NRT dpa cross sections based on SRIM-2013 simulations. In this method, for each neutron group, the recoil or primary knock-on atom (PKA) spectrum and its average energy are first estimated with CRaD code from ENDF/B-VII.1. This average PKA energy forms the input for SRIM simulation, wherein the recoil atom is taken as the incoming ion on the target. The NRT-dpa cross section of iron computed with "Quick" Kinchin-Pease (K-P) option of SRIM-2013 is found to agree within 10% with the standard NRT-dpa values, if damage energy from SRIM simulation is used. SRIM-2013 NRT-dpa cross sections applied to estimate the integrated dpa for Fe, Cr and Ni are in good agreement with established computer codes and data. A similar study carried out for polyatomic material, SiC, shows encouraging results. In this case, it is observed that the NRT approach with average lattice displacement energy of 25 eV coupled with the damage energies from the K-P option of SRIM-2013 gives reliable displacement cross sections and integrated dpa for various reactor spectra. The source term of neutron damage can be equivalently determined in the units of dpa by simulating self-ion bombardment. This shows that the information of primary recoils obtained from CRaD can be reliably applied to estimate the integrated dpa and damage assessment studies in accelerator-based self-ion irradiation experiments of structural materials. This study would help to advance the investigation of possible correlations between the damages induced by ions and reactor neutrons.

  11. Editorial: Modelling and computational challenges in granular materials

    NARCIS (Netherlands)

    Weinhart, Thomas; Thornton, Anthony Richard; Einav, Itai

    2015-01-01

    This is the editorial for the special issue on “Modelling and computational challenges in granular materials” in the journal on Computational Particle Mechanics (CPM). The issue aims to provide an opportunity for physicists, engineers, applied mathematicians and computational scientists to discuss

  12. Creating a Multi-material Probing Error Test for the Acceptance Testing of Dimensional Computed Tomography Systems

    DEFF Research Database (Denmark)

    Borges de Oliveira, Fabrício; Stolfi, Alessandro; Bartscher, Markus

    2017-01-01

    The requirement of quality assurance of inner and outer structures in complex multi-material assemblies is one important factor that has encouraged the use of industrial X-ray computed tomography (CT). The application of CT as a coordinate measurement system (CMS) has opened up new challenges...

  13. Computational time-resolved and resonant x-ray scattering of strongly correlated materials

    Energy Technology Data Exchange (ETDEWEB)

    Bansil, Arun [Northeastern Univ., Boston, MA (United States)

    2016-11-09

    Basic-Energy Sciences of the Department of Energy (BES/DOE) has made large investments in x-ray sources in the U.S. (NSLS-II, LCLS, NGLS, ALS, APS) as powerful enabling tools for opening up unprecedented new opportunities for exploring properties of matter at various length and time scales. The coming online of the pulsed photon source, literally allows us to see and follow the dynamics of processes in materials at their natural timescales. There is an urgent need therefore to develop theoretical methodologies and computational models for understanding how x-rays interact with matter and the related spectroscopies of materials. The present project addressed aspects of this grand challenge of x-ray science. In particular, our Collaborative Research Team (CRT) focused on developing viable computational schemes for modeling x-ray scattering and photoemission spectra of strongly correlated materials in the time-domain. The vast arsenal of formal/numerical techniques and approaches encompassed by the members of our CRT were brought to bear through appropriate generalizations and extensions to model the pumped state and the dynamics of this non-equilibrium state, and how it can be probed via x-ray absorption (XAS), emission (XES), resonant and non-resonant x-ray scattering, and photoemission processes. We explored the conceptual connections between the time-domain problems and other second-order spectroscopies, such as resonant inelastic x-ray scattering (RIXS) because RIXS may be effectively thought of as a pump-probe experiment in which the incoming photon acts as the pump, and the fluorescent decay is the probe. Alternatively, when the core-valence interactions are strong, one can view K-edge RIXS for example, as the dynamic response of the material to the transient presence of a strong core-hole potential. Unlike an actual pump-probe experiment, here there is no mechanism for adjusting the time-delay between the pump and the probe. However, the core hole

  14. Computation of thermodynamic equilibria of nuclear materials in multi-physics codes

    International Nuclear Information System (INIS)

    Piro, M.H.; Lewis, B.J.; Thompson, W.T.; Simunovic, S.; Besmann, T.M.

    2011-01-01

    A new equilibrium thermodynamic solver is being developed with the primary impetus of direct integration into nuclear fuel performance and safety codes to provide improved predictions of fuel behavior. This solver is intended to provide boundary conditions and material properties for continuum transport calculations. There are several legitimate concerns with the use of existing commercial thermodynamic codes: 1) licensing entanglements associated with code distribution, 2) computational performance, and 3) limited capabilities of handling large multi-component systems of interest to the nuclear industry. The development of this solver is specifically aimed at addressing these concerns. In support of this goal, a new numerical algorithm for computing chemical equilibria is presented which is not based on the traditional steepest descent method or 'Gibbs energy minimization' technique. This new approach exploits fundamental principles of equilibrium thermodynamics, which simplifies the optimization equations. The chemical potentials of all species and phases in the system are constrained by the system chemical potentials, and the objective is to minimize the residuals of the mass balance equations. Several numerical advantages are achieved through this simplification, as described in this paper. (author)

  15. Impact analysis on a massively parallel computer

    International Nuclear Information System (INIS)

    Zacharia, T.; Aramayo, G.A.

    1994-01-01

    Advanced mathematical techniques and computer simulation play a major role in evaluating and enhancing the design of beverage cans, industrial, and transportation containers for improved performance. Numerical models are used to evaluate the impact requirements of containers used by the Department of Energy (DOE) for transporting radioactive materials. Many of these models are highly compute-intensive. An analysis may require several hours of computational time on current supercomputers despite the simplicity of the models being studied. As computer simulations and materials databases grow in complexity, massively parallel computers have become important tools. Massively parallel computational research at the Oak Ridge National Laboratory (ORNL) and its application to the impact analysis of shipping containers is briefly described in this paper

  16. Advanced Computational Materials Science: Application to Fusion and Generation IV Fission Reactors (Workshop Report)

    Energy Technology Data Exchange (ETDEWEB)

    Stoller, RE

    2004-07-15

    The ''Workshop on Advanced Computational Materials Science: Application to Fusion and Generation IV Fission Reactors'' was convened to determine the degree to which an increased effort in modeling and simulation could help bridge the gap between the data that is needed to support the implementation of these advanced nuclear technologies and the data that can be obtained in available experimental facilities. The need to develop materials capable of performing in the severe operating environments expected in fusion and fission (Generation IV) reactors represents a significant challenge in materials science. There is a range of potential Gen-IV fission reactor design concepts and each concept has its own unique demands. Improved economic performance is a major goal of the Gen-IV designs. As a result, most designs call for significantly higher operating temperatures than the current generation of LWRs to obtain higher thermal efficiency. In many cases, the desired operating temperatures rule out the use of the structural alloys employed today. The very high operating temperature (up to 1000 C) associated with the NGNP is a prime example of an attractive new system that will require the development of new structural materials. Fusion power plants represent an even greater challenge to structural materials development and application. The operating temperatures, neutron exposure levels and thermo-mechanical stresses are comparable to or greater than those for proposed Gen-IV fission reactors. In addition, the transmutation products created in the structural materials by the high energy neutrons produced in the DT plasma can profoundly influence the microstructural evolution and mechanical behavior of these materials. Although the workshop addressed issues relevant to both Gen-IV and fusion reactor materials, much of the discussion focused on fusion; the same focus is reflected in this report. Most of the physical models and computational methods

  17. Functionally graded materials

    CERN Document Server

    Mahamood, Rasheedat Modupe

    2017-01-01

    This book presents the concept of functionally graded materials as well as their use and different fabrication processes. The authors describe the use of additive manufacturing technology for the production of very complex parts directly from the three dimension computer aided design of the part by adding material layer after layer. A case study is also presented in the book on the experimental analysis of functionally graded material using laser metal deposition process.

  18. Demonstration of a computer model for residual radioactive material guidelines, RESRAD

    International Nuclear Information System (INIS)

    Yu, C.; Yuan, Y.C.; Zielen, A.J.; Wallo, A. III

    1989-01-01

    A computer model was developed to calculate residual radioactive material guidelines for the US Department of Energy (DOE). This model, called RESRAD, can be run on IBM or IBM-compatible microcomputer. Seven potential exposure pathways from contaminated soil are analyzed, including external radiation exposure and internal radiation exposure from inhalation and food digestion. The RESRAD code has been applied to several DOE sites to derive soil cleanup guidelines. The experience gained indicates that a comprehensive set of site-specific hydrogeologic and geochemical input parameters must be used for a realistic pathway analysis. The RESRAD code is a useful tool; it is easy to run and very user-friendly. 6 refs., 12 figs

  19. Computed tomographic study of 50 patients with hypodense hepatic injuries in childhood

    International Nuclear Information System (INIS)

    Pereira, Ines Minniti Rodrigues; Alvares, Beatriz Regina; Baracat, Jamal; Martins, Daniel Lahan; Pereira, Ricardo Minniti Rodrigues

    2006-01-01

    Objective: To describe the different tomographic findings in hypodense hepatic lesions in children and its differential diagnosis. Materials and methods: computed tomographic studies were obtained from 50 patients (age range: 0-16 years) with low-density liver lesions previously diagnosed by ultrasound. Images were made before and after administration of intravenous contrast medium. Image findings were analyzed and afterwards correlated with anatomopathological diagnosis. Results: forty-seven of 50 cases were confirmed, 30 by anatomopathological diagnosis. Most of then were benign lesions, hemangioma in 20%. Such lesions presented a homogeneous contrast absorption, mainly at the delayed phase, differing from malignant lesions. Metastasis was the most frequently found malignant lesion (18%). Conclusion: computed tomographic study is of great value in complementing the diagnosis of hypodense hepatic lesions in children, and must follow ultrasound diagnosis as a routine procedure. (author)

  20. Direct methods for limit and shakedown analysis of structures advanced computational algorithms and material modelling

    CERN Document Server

    Pisano, Aurora; Weichert, Dieter

    2015-01-01

    Articles in this book examine various materials and how to determine directly the limit state of a structure, in the sense of limit analysis and shakedown analysis. Apart from classical applications in mechanical and civil engineering contexts, the book reports on the emerging field of material design beyond the elastic limit, which has further industrial design and technological applications. Readers will discover that “Direct Methods” and the techniques presented here can in fact be used to numerically estimate the strength of structured materials such as composites or nano-materials, which represent fruitful fields of future applications.   Leading researchers outline the latest computational tools and optimization techniques and explore the possibility of obtaining information on the limit state of a structure whose post-elastic loading path and constitutive behavior are not well defined or well known. Readers will discover how Direct Methods allow rapid and direct access to requested information in...

  1. Si K-edge XANES study of SiOxCyHz amorphous polymeric materials

    International Nuclear Information System (INIS)

    Chaboy, J.; Barranco, A.; Yanguas-Gil, A.; Yubero, F.; Gonzalez-Elipe, A. R.

    2007-01-01

    This work reports on x-ray absorption spectroscopy study at the Si K edge of several amorphous SiO x C y H z polymers prepared by plasma-enhanced chemical-vapor deposition with different C/O ratios. SiO 2 and SiC have been used as reference materials. The comparison of the experimental Si K-edge x-ray absorption near-edge structure spectra with theoretical computations based on multiple scattering theory has allowed us to monitor the modification of the local coordination around Si as a function of the overall C/O ratio in this kind of materials

  2. Materials design and development of functional materials for industry

    International Nuclear Information System (INIS)

    Asahi, Ryoji; Morikawa, Takeshi; Hazama, Hirofumi; Matsubara, Masato

    2008-01-01

    It is now well recognized that we are witnessing a golden age of innovation with novel materials, with discoveries that are important for both basic science and industry. With the development of theory along with computing power, quantum materials design-the synthesis of materials with the desired properties in a controlled way via materials engineering on the atomic scale-is becoming a major component of materials research. Computational prediction based on first-principles calculations has helped to find an efficient way to develop materials that are much needed for industry, as we have seen in the successful development of visible-light sensitized photocatalysts and thermoelectric materials. Close collaboration between theory and experiment is emphasized as an essential for success

  3. Evaluation of Microstructure and Transport Properties of Deteriorated Cementitious Materials from Their X-ray Computed Tomography (CT) Images.

    Science.gov (United States)

    Promentilla, Michael Angelo B; Cortez, Shermaine M; Papel, Regina Anne Dc; Tablada, Bernadette M; Sugiyama, Takafumi

    2016-05-19

    Pore structure, tortuosity and permeability are considered key properties of porous materials such as cement pastes to understand their long-term durability performance. Three-dimensional image analysis techniques were used in this study to quantify pore size, effective porosity, tortuosity, and permeability from the X-ray computed tomography (CT) images of deteriorated pastes that were subjected to accelerated leaching test. X-ray microtomography is a noninvasive three-dimensional (3D) imaging technique which has been recently gaining attention for material characterization. Coupled with 3D image analysis, the digitized pore can be extracted and computational simulation can be applied to the pore network to measure relevant microstructure and transport properties. At a spatial resolution of 0.50 μm, the effective porosity (ψ e ) was found to be in the range of 0.04 to 0.33. The characteristic pore size ( d ) using a local thickness algorithm was found to be in the range of 3 to 7 μm. The geometric tortuosity (τ g ) based on a 3D random walk simulation in the percolating pore space was found to be in the range of 2.00 to 7.45. The water permeability values ( K ) using US NIST Permeability Stokes Solver range from an order of magnitudes of 10 -14 to 10 -17 m². Indications suggest that as effective porosity increases, the geometric tortuosity increases and the permeability decreases. Correlation among these microstructure and transport parameters is also presented in this study.

  4. Computational design of surfaces, nanostructures and optoelectronic materials

    Science.gov (United States)

    Choudhary, Kamal

    Properties of engineering materials are generally influenced by defects such as point defects (vacancies, interstitials, substitutional defects), line defects (dislocations), planar defects (grain boundaries, free surfaces/nanostructures, interfaces, stacking faults) and volume defects (voids). Classical physics based molecular dynamics and quantum physics based density functional theory can be useful in designing materials with controlled defect properties. In this thesis, empirical potential based molecular dynamics was used to study the surface modification of polymers due to energetic polyatomic ion, thermodynamics and mechanics of metal-ceramic interfaces and nanostructures, while density functional theory was used to screen substituents in optoelectronic materials. Firstly, polyatomic ion-beams were deposited on polymer surfaces and the resulting chemical modifications of the surface were examined. In particular, S, SC and SH were deposited on amorphous polystyrene (PS), and C2H, CH3, and C3H5 were deposited on amorphous poly (methyl methacrylate) (PMMA) using molecular dynamics simulations with classical reactive empirical many-body (REBO) potentials. The objective of this work was to elucidate the mechanisms by which the polymer surface modification took place. The results of the work could be used in tailoring the incident energy and/or constituents of ion beam for obtaining a particular chemistry inside the polymer surface. Secondly, a new Al-O-N empirical potential was developed within the charge optimized many body (COMB) formalism. This potential was then used to examine the thermodynamic stability of interfaces and mechanical properties of nanostructures composed of aluminum, its oxide and its nitride. The potentials were tested for these materials based on surface energies, defect energies, bulk phase stability, the mechanical properties of the most stable bulk phase, its phonon properties as well as with a genetic algorithm based evolution theory of

  5. Nuclear materials management storage study

    International Nuclear Information System (INIS)

    Becker, G.W. Jr.

    1994-02-01

    The Office of Weapons and Materials Planning (DP-27) requested the Planning Support Group (PSG) at the Savannah River Site to help coordinate a Departmental complex-wide nuclear materials storage study. This study will support the development of management strategies and plans until Defense Programs' Complex 21 is operational by DOE organizations that have direct interest/concerns about or responsibilities for nuclear material storage. They include the Materials Planning Division (DP-273) of DP-27, the Office of the Deputy Assistant Secretary for Facilities (DP-60), the Office of Weapons Complex Reconfiguration (DP-40), and other program areas, including Environmental Restoration and Waste Management (EM). To facilitate data collection, a questionnaire was developed and issued to nuclear materials custodian sites soliciting information on nuclear materials characteristics, storage plans, issues, etc. Sites were asked to functionally group materials identified in DOE Order 5660.1A (Management of Nuclear Materials) based on common physical and chemical characteristics and common material management strategies and to relate these groupings to Nuclear Materials Management Safeguards and Security (NMMSS) records. A database was constructed using 843 storage records from 70 responding sites. The database and an initial report summarizing storage issues were issued to participating Field Offices and DP-27 for comment. This report presents the background for the Storage Study and an initial, unclassified summary of storage issues and concerns identified by the sites

  6. Influence of different luting protocols on shear bond strength of computer aided design/computer aided manufacturing resin nanoceramic material to dentin.

    Science.gov (United States)

    Poggio, Claudio; Pigozzo, Marco; Ceci, Matteo; Scribante, Andrea; Beltrami, Riccardo; Chiesa, Marco

    2016-01-01

    The purpose of this study was to evaluate the influence of three different luting protocols on shear bond strength of computer aided design/computer aided manufacturing (CAD/CAM) resin nanoceramic (RNC) material to dentin. In this in vitro study, 30 disks were milled from RNC blocks (Lava Ultimate/3M ESPE) with CAD/CAM technology. The disks were subsequently cemented to the exposed dentin of 30 recently extracted bovine permanent mandibular incisors. The specimens were randomly assigned into 3 groups of 10 teeth each. In Group 1, disks were cemented using a total-etch protocol (Scotchbond™ Universal Etchant phosphoric acid + Scotchbond Universal Adhesive + RelyX™ Ultimate conventional resin cement); in Group 2, disks were cemented using a self-etch protocol (Scotchbond Universal Adhesive + RelyX™ Ultimate conventional resin cement); in Group 3, disks were cemented using a self-adhesive protocol (RelyX™ Unicem 2 Automix self-adhesive resin cement). All cemented specimens were placed in a universal testing machine (Instron Universal Testing Machine 3343) and submitted to a shear bond strength test to check the strength of adhesion between the two substrates, dentin, and RNC disks. Specimens were stressed at a crosshead speed of 1 mm/min. Data were analyzed with analysis of variance and post-hoc Tukey's test at a level of significance of 0.05. Post-hoc Tukey testing showed that the highest shear strength values (P adhesives) showed better shear strength values compared to self-adhesive resin cements. Furthermore, conventional resin cements used together with a self-etch adhesive reported the highest values of adhesion.

  7. A study of computer-related upper limb discomfort and computer vision syndrome.

    Science.gov (United States)

    Sen, A; Richardson, Stanley

    2007-12-01

    Personal computers are one of the commonest office tools in Malaysia today. Their usage, even for three hours per day, leads to a health risk of developing Occupational Overuse Syndrome (OOS), Computer Vision Syndrome (CVS), low back pain, tension headaches and psychosocial stress. The study was conducted to investigate how a multiethnic society in Malaysia is coping with these problems that are increasing at a phenomenal rate in the west. This study investigated computer usage, awareness of ergonomic modifications of computer furniture and peripherals, symptoms of CVS and risk of developing OOS. A cross-sectional questionnaire study of 136 computer users was conducted on a sample population of university students and office staff. A 'Modified Rapid Upper Limb Assessment (RULA) for office work' technique was used for evaluation of OOS. The prevalence of CVS was surveyed incorporating a 10-point scoring system for each of its various symptoms. It was found that many were using standard keyboard and mouse without any ergonomic modifications. Around 50% of those with some low back pain did not have an adjustable backrest. Many users had higher RULA scores of the wrist and neck suggesting increased risk of developing OOS, which needed further intervention. Many (64%) were using refractive corrections and still had high scores of CVS commonly including eye fatigue, headache and burning sensation. The increase of CVS scores (suggesting more subjective symptoms) correlated with increase in computer usage spells. It was concluded that further onsite studies are needed, to follow up this survey to decrease the risks of developing CVS and OOS amongst young computer users.

  8. Computational Study on Atomic Structures, Electronic Properties, and Chemical Reactions at Surfaces and Interfaces and in Biomaterials

    Science.gov (United States)

    Takano, Yu; Kobayashi, Nobuhiko; Morikawa, Yoshitada

    2018-06-01

    Through computer simulations using atomistic models, it is becoming possible to calculate the atomic structures of localized defects or dopants in semiconductors, chemically active sites in heterogeneous catalysts, nanoscale structures, and active sites in biological systems precisely. Furthermore, it is also possible to clarify physical and chemical properties possessed by these nanoscale structures such as electronic states, electronic and atomic transport properties, optical properties, and chemical reactivity. It is sometimes quite difficult to clarify these nanoscale structure-function relations experimentally and, therefore, accurate computational studies are indispensable in materials science. In this paper, we review recent studies on the relation between local structures and functions for inorganic, organic, and biological systems by using atomistic computer simulations.

  9. Computed tomographic images using tube source of x rays: interior properties of the material

    Science.gov (United States)

    Rao, Donepudi V.; Takeda, Tohoru; Itai, Yuji; Seltzer, S. M.; Hubbell, John H.; Zeniya, Tsutomu; Akatsuka, Takao; Cesareo, Roberto; Brunetti, Antonio; Gigante, Giovanni E.

    2002-01-01

    An image intensifier based computed tomography scanner and a tube source of x-rays are used to obtain the images of small objects, plastics, wood and soft materials in order to know the interior properties of the material. A new method is developed to estimate the degree of monochromacy, total solid angle, efficiency and geometrical effects of the measuring system and the way to produce monoenergetic radiation. The flux emitted by the x-ray tube is filtered using the appropriate filters at the chosen optimum energy and reasonable monochromacy is achieved and the images are acceptably distinct. Much attention has been focused on the imaging of small objects of weakly attenuating materials at optimum value. At optimum value it is possible to calculate the three-dimensional representation of inner and outer surfaces of the object. The image contrast between soft materials could be significantly enhanced by optimal selection of the energy of the x-rays by Monte Carlo methods. The imaging system is compact, reasonably economic, has a good contrast resolution, simple operation and routine availability and explores the use of optimizing tomography for various applications.

  10. Computational Magnetohydrodynamics of General Materials in Generalized Coordinates and Applications to Laser-Target Interactions

    Science.gov (United States)

    MacGillivray, Jeff T.; Peterkin, Robert E., Jr.

    2003-10-01

    We have developed a multiblock arbitrary coordinate Hydromagnetics (MACH) code for computing the time-evolution of materials of arbitrary phase (solid, liquid, gas, and plasma) in response to forces that arise from material and magnetic pressures. MACH is a single-fluid, time-dependent, arbitrary Lagrangian-Eulerian (ALE) magnetohydrodynamic (MHD) simulation environment. The 2 1/2 -dimensional MACH2 and the parallel 3-D MACH3 are widely used in the MHD community to perform accurate simulation of the time evolution of electrically conducting materials in a wide variety of laboratory situations. In this presentation, we discuss simulations of the interaction of an intense laser beam with a solid target in an ambient gas. Of particular interest to us is a laser-supported detonation wave (blast wave) that originates near the surface of the target when the laser intensity is sufficiently large to vaporize target material within the focal spot of the beam. Because the MACH3 simulations are fully three-dimensional, we are able to simulate non-normal laser incidence. A magnetic field is also produced from plasma energy near the edge of the focal spot.

  11. A database for CO2 Separation Performances of MOFs based on Computational Materials Screening.

    Science.gov (United States)

    Altintas, Cigdem; Avci, Gokay; Daglar, Hilal; Nemati Vesali Azar, Ayda; Velioglu, Sadiye; Erucar, Ilknur; Keskin, Seda

    2018-05-03

    Metal organic frameworks (MOFs) have been considered as great candidates for CO2 capture. Considering the very large number of available MOFs, high-throughput computational screening plays a critical role in identifying the top performing materials for target applications in a time-effective manner. In this work, we used molecular simulations to screen the most recent and complete MOF database for identifying the most promising materials for CO2 separation from flue gas (CO2/N2) and landfill gas (CO2/CH4) under realistic operating conditions. We first validated our approach by comparing the results of our molecular simulations for the CO2 uptakes, CO2/N2 and CO2/CH4 selectivities of various types of MOFs with the available experimental data. We then computed binary CO2/N2 and CO2/CH4 mixture adsorption data for the entire MOF database and used these results to calculate several adsorbent selection metrics such as selectivity, working capacity, adsorbent performance score, regenerability, and separation potential. MOFs were ranked based on the combination of these metrics and the top performing MOF adsorbents that can achieve CO2/N2 and CO2/CH4 separations with high performance were identified. Molecular simulations for the adsorption of a ternary CO2/N2/CH4 mixture were performed for these top materials in order to provide a more realistic performance assessment of MOF adsorbents. Structure-performance analysis showed that MOFs with ΔQ>30 kJ/mol, 3.8 A≤PLD≤5 A, 5 A≤LCD≤7.5 A, 0.5≤ϕ≤0.75, SA≤1,000 m2/g, ρ>1 g/cm 3 are the best candidates for selective separation of CO2 from flue gas and landfill gas. This information will be very useful to design novel MOFs with the desired structural features that can lead to high CO2 separation potentials. Finally, an online, freely accessible database https://cosmoserc.ku.edu.tr was established, for the first time in the literature, which reports all computed adsorbent metrics of 3,816 MOFs for CO2/N2, CO2/CH4

  12. Multiscale modeling, coarse-graining and shock wave computer simulationsin materials science

    Directory of Open Access Journals (Sweden)

    Martin O. Steinhauser

    2017-12-01

    Full Text Available My intention in this review article is to briefly discuss several major topics of presentdaycomputational materials science in order to show their importance for state-of-the-art materialsmodeling and computer simulation. The topics I discuss are multiscale modeling approaches forhierarchical systems such as biological macromolecules and related coarse-graining techniques, whichprovide an effcient means to investigate systems on the mesoscale, and shock wave physics whichhas many important and interesting multi- and interdisciplinary applications in research areas wherephysics, biology, chemistry, computer science, medicine and even engineering meet. In fact, recently,as a new emerging field, the use of coarse-grained approaches for the simulation of biologicalmacromolecules such as lipids and bilayer membranes and the investigation of their interaction withshock waves has become very popular. This emerging area of research may contribute not only toan improved understanding of the microscopic details of molecular self-assembly but may also leadto enhanced medical tumor treatments which are based on the destructive effects of High IntensityFocused Ultrasound (HIFU or shock waves when interacting with biological cells and tissue; theseare treatments which have been used in medicine for many years, but which are not well understoodfrom a fundamental physical point of view.

  13. Development of a computer model using the EGS4 simulation code to calculate scattered X-rays through some materials

    International Nuclear Information System (INIS)

    Al-Ghorabie, F.H.H.

    2003-01-01

    In this paper a computer model based on the use of the well-known Monte Carlo simulation code EGS4 was developed to simulate the scattering of polyenergetic X-ray beams through some materials. These materials are: lucite, polyethylene, polypropylene and aluminium. In particular, the ratio of the scattered to total X-ray fluence (scatter fraction) has been calculated for X-ray beams in the energy region 30-120 keV. In addition scatter fractions have been determined experimentally using a polyenergetic superficial X-ray unit. Comparison of the measured and the calculated results has been performed. The Monte Carlo calculations have also been carried out for water, bakelite and bone to examine the dependence of scatter fraction on the density of the scatterer. Good agreement (estimated statistical error < 5%) was obtained between the measured and the calculated values of the scatter fractions for materials with Z < 20 that were studied in this paper. Copyright (2003) Australasian College of Physical Scientists and Engineers in Medicine

  14. Study on Material Parameters Identification of Brain Tissue Considering Uncertainty of Friction Coefficient

    Science.gov (United States)

    Guan, Fengjiao; Zhang, Guanjun; Liu, Jie; Wang, Shujing; Luo, Xu; Zhu, Feng

    2017-10-01

    Accurate material parameters are critical to construct the high biofidelity finite element (FE) models. However, it is hard to obtain the brain tissue parameters accurately because of the effects of irregular geometry and uncertain boundary conditions. Considering the complexity of material test and the uncertainty of friction coefficient, a computational inverse method for viscoelastic material parameters identification of brain tissue is presented based on the interval analysis method. Firstly, the intervals are used to quantify the friction coefficient in the boundary condition. And then the inverse problem of material parameters identification under uncertain friction coefficient is transformed into two types of deterministic inverse problem. Finally the intelligent optimization algorithm is used to solve the two types of deterministic inverse problems quickly and accurately, and the range of material parameters can be easily acquired with no need of a variety of samples. The efficiency and convergence of this method are demonstrated by the material parameters identification of thalamus. The proposed method provides a potential effective tool for building high biofidelity human finite element model in the study of traffic accident injury.

  15. Computational modelling of Er(3+): Garnet laser materials

    Science.gov (United States)

    Spangler, Lee H.

    1994-01-01

    The Er(3+) ion has attracted a lot of interest for four reasons: (1) Its (4)I(sub 13/2) yields (4)I(sub 15/2) transition lases in the eyesafe region near 1.5 micron; (2) the (4)I(sub 13/2) transition lases near 2.8 micron, an important wavelength for surgical purposes; (3) it displays surprisingly efficient upconversion with lasing observed at 1.7, 1.2, 0.85, 0.56, 0.55, and 0.47 micron following 1.5 micron pumping; and (4) it has absorption bands at 0.96 and 0.81 micron and thus can be diode pumped. However, properties desirable for upconversion reduce the efficiency of 1.5 and 3 micron laser operation and vice versa. Since all of the processes are influenced by the host via the crystal field induced stark splittings in the Er levels, this project undertook modelling of the host influence on the Er lasinng behavior. While growth and measurement of all ten Er(3+) doped garnets is the surest way of identifying hosts which maximize upconversion (or conversly, 1.5 and 3 micron performance), it is also expensive - costing approximately $10,000/material or approximately $100,000 for the materials computationally investigated here. The calculations were performed using a quantum mechanical point charge model developed by Clyde Morrison at Harry Diamond Laboratories. The programs were used to fit the Er:YAG experimental energy levels so that the crystal field parameters, B(sub nm) could be extracted. From these radial factors, rho (sub n) were determined for Er(3+) in garnets. These, in combination with crystal field components, Anm, available from X-ray data, were used to predict energy levels for Er in the other nine garnet hosts. The levels in Er:YAG were fit with an rms error of 12.2/cm over a 22,000/cm range. Predicted levels for two other garnets for which literature values were available had rms errors of less than 17/cm , showing the calculations to be reliable. Based on resonances between pairs of calculated stark levels, the model predicts GSGG as the best host

  16. Theoretical and Computational Studies of Rare Earth Substitutes: A Test-bed for Accelerated Materials Development

    Energy Technology Data Exchange (ETDEWEB)

    Benedict, Lorin X. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2015-10-26

    Hard permanent magnets in wide use typically involve expensive Rare Earth elements. In this effort, we investigated candidate permanent magnet materials which contain no Rare Earths, while simultaneously exploring improvements in theoretical methodology which enable the better prediction of magnetic properties relevant for the future design and optimization of permanent magnets. This included a detailed study of magnetocrystalline anisotropy energies, and the use of advanced simulation tools to better describe magnetic properties at elevated temperatures.

  17. GPU-based parallel computing in real-time modeling of atmospheric transport and diffusion of radioactive material

    Energy Technology Data Exchange (ETDEWEB)

    Santos, Marcelo C. dos; Pereira, Claudio M.N.A.; Schirru, Roberto; Pinheiro, André, E-mail: jovitamarcelo@gmail.com, E-mail: cmnap@ien.gov.br, E-mail: schirru@lmp.ufrj.br, E-mail: apinheiro99@gmail.com [Instituto de Engenharia Nuclear (IEN/CNEN-RJ), Rio de Janeiro, RJ (Brazil); Coordenacao de Pos-Graduacao e Pesquisa de Engenharia (COPPE/UFRJ), Rio de Janeiro, RJ (Brazil). Programa de Engenharia Nuclear

    2017-07-01

    Atmospheric radionuclide dispersion systems (ARDS) are essential mechanisms to predict the consequences of unexpected radioactive releases from nuclear power plants. Considering, that during an eventuality of an accident with a radioactive material release, an accurate forecast is vital to guide the evacuation plan of the possible affected areas. However, in order to predict the dispersion of the radioactive material and its impact on the environment, the model must process information about source term (radioactive materials released, activities and location), weather condition (wind, humidity and precipitation) and geographical characteristics (topography). Furthermore, ARDS is basically composed of 4 main modules: Source Term, Wind Field, Plume Dispersion and Doses Calculations. The Wind Field and Plume Dispersion modules are the ones that require a high computational performance to achieve accurate results within an acceptable time. Taking this into account, this work focuses on the development of a GPU-based parallel Plume Dispersion module, focusing on the radionuclide transport and diffusion calculations, which use a given wind field and a released source term as parameters. The program is being developed using the C ++ programming language, allied with CUDA libraries. In comparative case study between a parallel and sequential version of the slower function of the Plume Dispersion module, a speedup of 11.63 times could be observed. (author)

  18. GPU-based parallel computing in real-time modeling of atmospheric transport and diffusion of radioactive material

    International Nuclear Information System (INIS)

    Santos, Marcelo C. dos; Pereira, Claudio M.N.A.; Schirru, Roberto; Pinheiro, André; Coordenacao de Pos-Graduacao e Pesquisa de Engenharia

    2017-01-01

    Atmospheric radionuclide dispersion systems (ARDS) are essential mechanisms to predict the consequences of unexpected radioactive releases from nuclear power plants. Considering, that during an eventuality of an accident with a radioactive material release, an accurate forecast is vital to guide the evacuation plan of the possible affected areas. However, in order to predict the dispersion of the radioactive material and its impact on the environment, the model must process information about source term (radioactive materials released, activities and location), weather condition (wind, humidity and precipitation) and geographical characteristics (topography). Furthermore, ARDS is basically composed of 4 main modules: Source Term, Wind Field, Plume Dispersion and Doses Calculations. The Wind Field and Plume Dispersion modules are the ones that require a high computational performance to achieve accurate results within an acceptable time. Taking this into account, this work focuses on the development of a GPU-based parallel Plume Dispersion module, focusing on the radionuclide transport and diffusion calculations, which use a given wind field and a released source term as parameters. The program is being developed using the C ++ programming language, allied with CUDA libraries. In comparative case study between a parallel and sequential version of the slower function of the Plume Dispersion module, a speedup of 11.63 times could be observed. (author)

  19. Highly efficient computer algorithm for identifying layer thickness of atomically thin 2D materials

    Science.gov (United States)

    Lee, Jekwan; Cho, Seungwan; Park, Soohyun; Bae, Hyemin; Noh, Minji; Kim, Beom; In, Chihun; Yang, Seunghoon; Lee, Sooun; Seo, Seung Young; Kim, Jehyun; Lee, Chul-Ho; Shim, Woo-Young; Jo, Moon-Ho; Kim, Dohun; Choi, Hyunyong

    2018-03-01

    The fields of layered material research, such as transition-metal dichalcogenides (TMDs), have demonstrated that the optical, electrical and mechanical properties strongly depend on the layer number N. Thus, efficient and accurate determination of N is the most crucial step before the associated device fabrication. An existing experimental technique using an optical microscope is the most widely used one to identify N. However, a critical drawback of this approach is that it relies on extensive laboratory experiences to estimate N; it requires a very time-consuming image-searching task assisted by human eyes and secondary measurements such as atomic force microscopy and Raman spectroscopy, which are necessary to ensure N. In this work, we introduce a computer algorithm based on the image analysis of a quantized optical contrast. We show that our algorithm can apply to a wide variety of layered materials, including graphene, MoS2, and WS2 regardless of substrates. The algorithm largely consists of two parts. First, it sets up an appropriate boundary between target flakes and substrate. Second, to compute N, it automatically calculates the optical contrast using an adaptive RGB estimation process between each target, which results in a matrix with different integer Ns and returns a matrix map of Ns onto the target flake position. Using a conventional desktop computational power, the time taken to display the final N matrix was 1.8 s on average for the image size of 1280 pixels by 960 pixels and obtained a high accuracy of 90% (six estimation errors among 62 samples) when compared to the other methods. To show the effectiveness of our algorithm, we also apply it to TMD flakes transferred on optically transparent c-axis sapphire substrates and obtain a similar result of the accuracy of 94% (two estimation errors among 34 samples).

  20. ZIF-8 gate tuning via terminal group modification: a computational study

    KAUST Repository

    Zheng, Bin; Wang, Lian Li; Du, Lifei; Huang, Kuo-Wei; Du, Huiling

    2016-01-01

    Tuning the pore structure of zeolitic imidazolate frameworks (ZIFs) enables unique control of their material properties. In this work, we used computational methods to examine the gate structure of ZIF-8 tuned by substitution terminal groups

  1. Computational discovery of extremal microstructure families

    Science.gov (United States)

    Chen, Desai; Skouras, Mélina; Zhu, Bo; Matusik, Wojciech

    2018-01-01

    Modern fabrication techniques, such as additive manufacturing, can be used to create materials with complex custom internal structures. These engineered materials exhibit a much broader range of bulk properties than their base materials and are typically referred to as metamaterials or microstructures. Although metamaterials with extraordinary properties have many applications, designing them is very difficult and is generally done by hand. We propose a computational approach to discover families of microstructures with extremal macroscale properties automatically. Using efficient simulation and sampling techniques, we compute the space of mechanical properties covered by physically realizable microstructures. Our system then clusters microstructures with common topologies into families. Parameterized templates are eventually extracted from families to generate new microstructure designs. We demonstrate these capabilities on the computational design of mechanical metamaterials and present five auxetic microstructure families with extremal elastic material properties. Our study opens the way for the completely automated discovery of extremal microstructures across multiple domains of physics, including applications reliant on thermal, electrical, and magnetic properties. PMID:29376124

  2. Scaling strength distributions in quasi-brittle materials from micro-to macro-scales: A computational approach to modeling Nature-inspired structural ceramics

    International Nuclear Information System (INIS)

    Genet, Martin; Couegnat, Guillaume; Tomsia, Antoni P.; Ritchie, Robert O.

    2014-01-01

    This paper presents an approach to predict the strength distribution of quasi-brittle materials across multiple length-scales, with emphasis on Nature-inspired ceramic structures. It permits the computation of the failure probability of any structure under any mechanical load, solely based on considerations of the microstructure and its failure properties by naturally incorporating the statistical and size-dependent aspects of failure. We overcome the intrinsic limitations of single periodic unit-based approaches by computing the successive failures of the material components and associated stress redistributions on arbitrary numbers of periodic units. For large size samples, the microscopic cells are replaced by a homogenized continuum with equivalent stochastic and damaged constitutive behavior. After establishing the predictive capabilities of the method, and illustrating its potential relevance to several engineering problems, we employ it in the study of the shape and scaling of strength distributions across differing length-scales for a particular quasi-brittle system. We find that the strength distributions display a Weibull form for samples of size approaching the periodic unit; however, these distributions become closer to normal with further increase in sample size before finally reverting to a Weibull form for macroscopic sized samples. In terms of scaling, we find that the weakest link scaling applies only to microscopic, and not macroscopic scale, samples. These findings are discussed in relation to failure patterns computed at different size-scales. (authors)

  3. [Influence of coping material selection and porcelain firing on marginal and internal fit of computer-aided design/computer- aided manufacturing of zirconia and titanium ceramic implant-supported crowns].

    Science.gov (United States)

    Cuiling, Liu; Liyuan, Yang; Xu, Gao; Hong, Shang

    2016-06-01

    This study aimed to investigate the influence of coping material and porcelain firing on the marginal and internal fit of computer-aided design/computer-aided manufacturing (CAD/CAM) of zirconia ceramic implant- and titanium ceramic implant-supported crowns. Zirconia ceramic implant (group A, n = 8) and titanium metal ceramic implant-supported crowns (group B, n = 8) were produced from copings using the CAD/CAM system. The marginal and internal gaps of the copings and crowns were measured by using a light-body silicone replica technique combined with micro-computed tomography scanning to obtain a three-dimensional image. Marginal gap (MG), horizontal marginal discrepancy (HMD), and axial wall (AW) were measured. Statistical analyses were performed using SPSS 17.0. Prior to porcelain firing, the measurements for MG, HMD, and AW of copings in group A were significantly larger than those in group B (P 0.05). Porcelain firing significantly reduced MG (P 0.05). The marginal fits of CAD/CAM zirconia ceramic implant-supported crowns were superior to those of CAD/CAM titanium ceramic-supported crowns. The fits of both the CAD/CAM zirconia ceramic implant- and titanium ceramic implant-supported crowns were obviously influenced by porcelain firing.

  4. Computational predictions of zinc oxide hollow structures

    Science.gov (United States)

    Tuoc, Vu Ngoc; Huan, Tran Doan; Thao, Nguyen Thi

    2018-03-01

    Nanoporous materials are emerging as potential candidates for a wide range of technological applications in environment, electronic, and optoelectronics, to name just a few. Within this active research area, experimental works are predominant while theoretical/computational prediction and study of these materials face some intrinsic challenges, one of them is how to predict porous structures. We propose a computationally and technically feasible approach for predicting zinc oxide structures with hollows at the nano scale. The designed zinc oxide hollow structures are studied with computations using the density functional tight binding and conventional density functional theory methods, revealing a variety of promising mechanical and electronic properties, which can potentially find future realistic applications.

  5. Numerical study on visualization method for material distribution using photothermal effect

    International Nuclear Information System (INIS)

    Kim, Moo Joong; Yoo, Jai Suk; Kim, Dong Kwon; Kim, Hyun Jung

    2015-01-01

    Visualization and imaging techniques have become increasingly essential in a wide range of industrial fields. A few imaging methods such as X-ray imaging, computed tomography and magnetic resonance imaging have been developed for medical applications to materials that are basically transparent or X-ray penetrable; however, reliable techniques for optically opaque materials such as semiconductors or metallic circuits have not been suggested yet. The photothermal method has been developed mainly for the measurement of thermal properties using characteristics that exhibit photothermal effects depending on the thermal properties of the materials. This study attempts to numerically investigate the feasibility of using photothermal effects to visualize or measure the material distribution of opaque substances. For this purpose, we conducted numerical analyses of various intaglio patterns with approximate sizes of 1.2-6 mm in stainless steel 0.5 mm below copper. In addition, images of the intaglio patterns in stainless steel were reconstructed by two-dimensional numerical scanning. A quantitative comparison of the reconstructed results and the original geometries showed an average difference of 0.172 mm and demonstrated the possibility of application to experimental imaging.

  6. Potential of gadolinium as contrast material in second generation dual energy computed tomography - An ex vivo phantom study.

    Science.gov (United States)

    Bongers, Malte N; Schabel, Christoph; Krauss, Bernhard; Claussen, Claus D; Nikolaou, Konstantin; Thomas, Christoph

    To evaluate the potential of gadolinium (Gd) as contrast material (CM) in second generation dual energy computed tomography (DECT). In a phantom model, DECT post-processing was used to increase Gd attenuation using advanced monoenergetic extrapolation (MEI), to create virtual non-contrast images (Gd-VNC) and Gd maps and to quantify Gd content. Dilutions of Gd and iodinated CM (7-296 HU) were filled in syringes, placed in an attenuation phantom and scanned with standard DECT protocols (80 &100/Sn140 kV). MEI (40-190 keV) and VNC images as well as Gd maps were computed. The amount of Gd was quantified and the accuracy was compared to iodine images. Linear regression models were calculated to evaluate Gd attenuation of equivolume CM doses and clinical MRI doses. Applying monoenergetic reconstructions and using Gd as contrast agent (Gd MEI 40 keV) doubled Hounsfield-Units (HU) and 90% of the SNR (averaged: 225 HU, SNR3.1) are achievable, as compared to iodinated CM at 120 kV (averaged:110 HU, SNR3.5), at Gd doses of 1.0mmol/kg BW. The accuracies of Gd-VNC (deviation, 6±12 HU) images and Gd quantification (measurement error, 17%) were not significantly different to those of iodine enhanced images (VNC:deviation, 2±11 HU; measurement error,14%). Using monoenergetic extrapolation at 40keV, it is possible to increase Gd-CM attenuation significantly. Thus, equivalent HU and half the SNR in comparison to a standard dose of ICM at 120kV can be expected at a Gd-CM dose of 0.5mmol/kg BW. Post-processing features of iodine based DECT like monoenergetic or VNC images, iodine maps or quantification of CM are feasible with the use of Gd-CM. Copyright © 2017 Elsevier Inc. All rights reserved.

  7. Material Characterization and Geometric Segmentation of a Composite Structure Using Microfocus X-Ray Computed Tomography Image-Based Finite Element Modeling

    Science.gov (United States)

    Abdul-Aziz, Ali; Roth, D. J.; Cotton, R.; Studor, George F.; Christiansen, Eric; Young, P. C.

    2011-01-01

    This study utilizes microfocus x-ray computed tomography (CT) slice sets to model and characterize the damage locations and sizes in thermal protection system materials that underwent impact testing. ScanIP/FE software is used to visualize and process the slice sets, followed by mesh generation on the segmented volumetric rendering. Then, the local stress fields around several of the damaged regions are calculated for realistic mission profiles that subject the sample to extreme temperature and other severe environmental conditions. The resulting stress fields are used to quantify damage severity and make an assessment as to whether damage that did not penetrate to the base material can still result in catastrophic failure of the structure. It is expected that this study will demonstrate that finite element modeling based on an accurate three-dimensional rendered model from a series of CT slices is an essential tool to quantify the internal macroscopic defects and damage of a complex system made out of thermal protection material. Results obtained showing details of segmented images; three-dimensional volume-rendered models, finite element meshes generated, and the resulting thermomechanical stress state due to impact loading for the material are presented and discussed. Further, this study is conducted to exhibit certain high-caliber capabilities that the nondestructive evaluation (NDE) group at NASA Glenn Research Center can offer to assist in assessing the structural durability of such highly specialized materials so improvements in their performance and capacities to handle harsh operating conditions can be made.

  8. Computational Design of Non-natural Sugar Alcohols to Increase Thermal Storage Density: Beyond Existing Organic Phase Change Materials.

    Science.gov (United States)

    Inagaki, Taichi; Ishida, Toyokazu

    2016-09-14

    Thermal storage, a technology that enables us to control thermal energy, makes it possible to reuse a huge amount of waste heat, and materials with the ability to treat larger thermal energy are in high demand for energy-saving societies. Sugar alcohols are now one promising candidate for phase change materials (PCMs) because of their large thermal storage density. In this study, we computationally design experimentally unknown non-natural sugar alcohols and predict their thermal storage density as a basic step toward the development of new high performance PCMs. The non-natural sugar alcohol molecules are constructed in silico in accordance with the previously suggested molecular design guidelines: linear elongation of a carbon backbone, separated distribution of OH groups, and even numbers of carbon atoms. Their crystal structures are then predicted using the random search method and first-principles calculations. Our molecular simulation results clearly demonstrate that the non-natural sugar alcohols have potential ability to have thermal storage density up to ∼450-500 kJ/kg, which is significantly larger than the maximum thermal storage density of the present known organic PCMs (∼350 kJ/kg). This computational study suggests that, even in the case of H-bonded molecular crystals where the electrostatic energy contributes mainly to thermal storage density, the molecular distortion and van der Waals energies are also important factors to increase thermal storage density. In addition, the comparison between the three eight-carbon non-natural sugar alcohol isomers indicates that the selection of preferable isomers is also essential for large thermal storage density.

  9. Selection of low activation materials for fusion power plants using ACAB system: the effect of computational methods and cross section uncertainties on waste management assessment

    Energy Technology Data Exchange (ETDEWEB)

    Alonso, M.; Sanz, J.; Rodriguez, A.; Falquina, R. [Universidad Nacional de Educacion a Distancia (UNED), Dept. of Power Engineering, Madrid (Spain); Cabellos, O.; Sanz, J. [Universidad Politecnica de Madrid, Instituto de Fusion Nuclear (UPM) (Spain)

    2003-07-01

    The feasibility of nuclear fusion as a realistic option for energy generation depends on its radioactive waste management assessment. In this respect, the production of high level waste is to be avoided and the reduction of low level waste volumes is to be enhanced. Three different waste management options are commonly regarded in fusion plants: Hands-on Recycling, Remote Recycling and Shallow Land Burial (SLB). Therefore, important research work has been undertaken to find low activation structural materials. In performing this task, a major issue is to compute the concentration limits (CLs) for all natural elements, which will be used to select the intended constituent elements of a particular Low Activation Material (LAM) and assess how much the impurities can deteriorate the waste management properties. Nevertheless, the reliable computation of CLs depends on the accuracy of nuclear data (mainly activation cross-sections) and the suitability of the computational method both for inertial and magnetic fusion environments. In this paper the importance of nuclear data uncertainties and mathematical algorithms used in different activation calculations for waste management purposes will be studied. Our work is centred on the study of {sup 186}W activation under first structural wall conditions of Hylife-II inertial fusion reactor design. The importance of the dominant transmutation/decay sequence has been documented in several publications. From a practical point of view, W is used in low activation materials for fusion applications: Cr-W ferritic/martensitic steels, and the need to better compute its activation has been assessed, in particular in relation to the cross-section uncertainties for reactions leading to Ir isotopes. {sup 192n}Ir and {sup 192}Ir reach a secular equilibrium, and {sup 192n}Ir is the critical one for waste management, with a half life of 241 years. From a theoretical point of view, this is one of the most complex chains appearing in

  10. Logic computation in phase change materials by threshold and memory switching.

    Science.gov (United States)

    Cassinerio, M; Ciocchini, N; Ielmini, D

    2013-11-06

    Memristors, namely hysteretic devices capable of changing their resistance in response to applied electrical stimuli, may provide new opportunities for future memory and computation, thanks to their scalable size, low switching energy and nonvolatile nature. We have developed a functionally complete set of logic functions including NOR, NAND and NOT gates, each utilizing a single phase-change memristor (PCM) where resistance switching is due to the phase transformation of an active chalcogenide material. The logic operations are enabled by the high functionality of nanoscale phase change, featuring voltage comparison, additive crystallization and pulse-induced amorphization. The nonvolatile nature of memristive states provides the basis for developing reconfigurable hybrid logic/memory circuits featuring low-power and high-speed switching. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  11. The history of theoretical, material and computational mechanics mathematics meets mechanics and engineering

    CERN Document Server

    2014-01-01

    This collection of 23 articles is the output of lectures in special sessions on “The History of Theoretical, Material and Computational Mechanics” within the yearly conferences of the GAMM in the years 2010 in Karlsruhe, Germany, 2011 in Graz, Austria, and in 2012 in Darmstadt, Germany; GAMM is the “Association for Applied Mathematics and Mechanics”, founded in 1922 by Ludwig Prandtl and Richard von Mises. The contributions in this volume discuss different aspects of mechanics. They are related to solid and fluid mechanics in general and to specific problems in these areas including the development of numerical solution techniques. In the first part the origins and developments of conservation principles in mechanics and related variational methods are treated together with challenging applications from the 17th to the 20th century. Part II treats general and more specific aspects of material theories of deforming solid continua and porous soils. and Part III presents important theoretical and enginee...

  12. Computation of Casimir interactions between arbitrary three-dimensional objects with arbitrary material properties

    International Nuclear Information System (INIS)

    Reid, M. T. Homer; White, Jacob; Johnson, Steven G.

    2011-01-01

    We extend a recently introduced method for computing Casimir forces between arbitrarily shaped metallic objects [M. T. H. Reid et al., Phys. Rev. Lett. 103 040401 (2009)] to allow treatment of objects with arbitrary material properties, including imperfect conductors, dielectrics, and magnetic materials. Our original method considered electric currents on the surfaces of the interacting objects; the extended method considers both electric and magnetic surface current distributions, and obtains the Casimir energy of a configuration of objects in terms of the interactions of these effective surface currents. Using this new technique, we present the first predictions of Casimir interactions in several experimentally relevant geometries that would be difficult to treat with any existing method. In particular, we investigate Casimir interactions between dielectric nanodisks embedded in a dielectric fluid; we identify the threshold surface-surface separation at which finite-size effects become relevant, and we map the rotational energy landscape of bound nanoparticle diclusters.

  13. Developing Materials Processing to Performance Modeling Capabilities and the Need for Exascale Computing Architectures (and Beyond)

    Energy Technology Data Exchange (ETDEWEB)

    Schraad, Mark William [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Physics and Engineering Models; Luscher, Darby Jon [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Advanced Simulation and Computing

    2016-09-06

    Additive Manufacturing techniques are presenting the Department of Energy and the NNSA Laboratories with new opportunities to consider novel component production and repair processes, and to manufacture materials with tailored response and optimized performance characteristics. Additive Manufacturing technologies already are being applied to primary NNSA mission areas, including Nuclear Weapons. These mission areas are adapting to these new manufacturing methods, because of potential advantages, such as smaller manufacturing footprints, reduced needs for specialized tooling, an ability to embed sensing, novel part repair options, an ability to accommodate complex geometries, and lighter weight materials. To realize the full potential of Additive Manufacturing as a game-changing technology for the NNSA’s national security missions; however, significant progress must be made in several key technical areas. In addition to advances in engineering design, process optimization and automation, and accelerated feedstock design and manufacture, significant progress must be made in modeling and simulation. First and foremost, a more mature understanding of the process-structure-property-performance relationships must be developed. Because Additive Manufacturing processes change the nature of a material’s structure below the engineering scale, new models are required to predict materials response across the spectrum of relevant length scales, from the atomistic to the continuum. New diagnostics will be required to characterize materials response across these scales. And not just models, but advanced algorithms, next-generation codes, and advanced computer architectures will be required to complement the associated modeling activities. Based on preliminary work in each of these areas, a strong argument for the need for Exascale computing architectures can be made, if a legitimate predictive capability is to be developed.

  14. Theoretical Studies on the Electronic Structures and Properties of Complex Ceramic Crystals and Novel Materials

    Energy Technology Data Exchange (ETDEWEB)

    Ching, Wai-Yim

    2012-01-14

    This project is a continuation of a long program supported by the Office of Basic Energy Science in the Office of Science of DOE for many years. The final three-year continuation started on November 1, 2005 with additional 1 year extension to October 30, 2009. The project was then granted a two-year No Cost Extension which officially ended on October 30, 2011. This report covers the activities within this six year period with emphasis on the work completed within the last 3 years. A total of 44 papers with acknowledgement to this grant were published or submitted. The overall objectives of this project are as follows. These objectives have been evolved over the six year period: (1) To use the state-of-the-art computational methods to investigate the electronic structures of complex ceramics and other novel crystals. (2) To further investigate the defects, surfaces/interfaces and microstructures in complex materials using large scale modeling. (3) To extend the study on ceramic materials to more complex bioceramic crystals. (4) To initiate the study on soft condensed matters including water and biomolecules. (5) To focus on the spectroscopic studies of different materials especially on the ELNES and XANES spectral calculations and their applications related to experimental techniques. (6) To develop and refine computational methods to be effectively executed on DOE supercomputers. (7) To evaluate mechanical properties of different crystals and those containing defects and relate them to the fundamental electronic structures. (8) To promote and publicize the first-principles OLCAO method developed by the PI (under DOE support for many years) for applications to large complex material systems. (9) To train a new generation of graduate students and postdoctoral fellows in modern computational materials science and condensed matter physics. (10) To establish effective international and domestic collaborations with both experimentalists and theorists in materials

  15. Planning Computer-Aided Distance Learning

    Directory of Open Access Journals (Sweden)

    Nadja Dobnik

    1996-12-01

    Full Text Available Didactics of autonomous learning changes under the influence of new technologies. Computer technology can cover all the functions that a teacher develops in personal contact with the learner. People organizing distance learning must realize all the possibilities offered by computers. Computers can take over and also combine the functions of many tools and systems, e. g. type­ writer, video, telephone. This the contents can be offered in form of classic media by means of text, speech, picture, etc. Computers take over data pro­cessing and function as study materials. Computer included in a computer network can also function as a medium for interactive communication.

  16. Using virtualization to protect the proprietary material science applications in volunteer computing

    Science.gov (United States)

    Khrapov, Nikolay P.; Rozen, Valery V.; Samtsevich, Artem I.; Posypkin, Mikhail A.; Sukhomlin, Vladimir A.; Oganov, Artem R.

    2018-04-01

    USPEX is a world-leading software for computational material design. In essence, USPEX splits simulation into a large number of workunits that can be processed independently. This scheme ideally fits the desktop grid architecture. Workunit processing is done by a simulation package aimed at energy minimization. Many of such packages are proprietary and should be protected from unauthorized access when running on a volunteer PC. In this paper we present an original approach based on virtualization. In a nutshell, the proprietary code and input files are stored in an encrypted folder and run inside a virtual machine image that is also password protected. The paper describes this approach in detail and discusses its application in USPEX@home volunteer project.

  17. Radiation Shielding Materials Containing Hydrogen, Boron, and Nitrogen: Systematic Computational and Experimental Study

    Data.gov (United States)

    National Aeronautics and Space Administration — The objectives of the proposed research are to develop a space radiation shielding material system that has high efficacy for shielding radiation and also has high...

  18. Feasibility study--computerized application of the hazardous material regulations

    International Nuclear Information System (INIS)

    Ferrada, J.J.; Green, V.M.; Rawl, R.R.

    1992-09-01

    The feasibility of developing a full expert system for transportation and packaging of hazardous and radioactive materials was initiated within the framework of three subtasks: (1) analysis of commercial packages related to regulation scanning, (2) analysis of computer languages to develop the expert system, and (3) development of expert system prototypes. The strategy to develop the latter subtask was to first,develop modules to capture the knowledge of different areas of transportation and packaging and second, to analyze the feasibility of appending these different modules in one final full package. The individual modules development contemplated one prototype for transporting and packaging of radioactive material and another for transporting hazardous chemical materials. In the event that it is not feasible to link these two packages, the modules can always be used as stand-alone tools, or linked as a single package with some restrictions in their applicability. The work done during this fiscal year has focused on developing a prototype for transporting radioactive materials

  19. Recent computational chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Onishi, Taku [Department of Chemistry for Materials, and The Center of Ultimate Technology on nano-Electronics, Mie University (Japan); Center for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo (Norway)

    2015-12-31

    Now we can investigate quantum phenomena for the real materials and molecules, and can design functional materials by computation, due to the previous developments of quantum theory and calculation methods. As there still exist the limit and problem in theory, the cooperation between theory and computation is getting more important to clarify the unknown quantum mechanism, and discover more efficient functional materials. It would be next-generation standard. Finally, our theoretical methodology for boundary solid is introduced.

  20. Recent computational chemistry

    International Nuclear Information System (INIS)

    Onishi, Taku

    2015-01-01

    Now we can investigate quantum phenomena for the real materials and molecules, and can design functional materials by computation, due to the previous developments of quantum theory and calculation methods. As there still exist the limit and problem in theory, the cooperation between theory and computation is getting more important to clarify the unknown quantum mechanism, and discover more efficient functional materials. It would be next-generation standard. Finally, our theoretical methodology for boundary solid is introduced

  1. Multiscale study on hydrogen mobility in metallic fusion divertor material

    International Nuclear Information System (INIS)

    Heinola, K.

    2010-01-01

    For achieving efficient fusion energy production, the plasma-facing wall materials of the fusion reactor should ensure long time operation. In the next step fusion device, ITER, the first wall region facing the highest heat and particle load, i.e. the divertor area, will mainly consist of tiles based on tungsten. During the reactor operation, the tungsten material is slowly but inevitably saturated with tritium. Tritium is the relatively short-lived hydrogen isotope used in the fusion reaction. The amount of tritium retained in the wall materials should be minimized and its recycling back to the plasma must be unrestrained, otherwise it cannot be used for fueling the plasma. A very expensive and thus economically not viable solution is to replace the first walls quite often. A better solution is to heat the walls to temperatures where tritium is released. Unfortunately, the exact mechanisms of hydrogen release in tungsten are not known. In this thesis both experimental and computational methods have been used for studying the release and retention of hydrogen in tungsten. The experimental work consists of hydrogen implantations into pure polycrystalline tungsten, the determination of the hydrogen concentrations using ion beam analyses (IBA) and monitoring the out-diffused hydrogen gas with thermodesorption spectrometry (TDS) as the tungsten samples are heated at elevated temperatures. Combining IBA methods with TDS, the retained amount of hydrogen is obtained as well as the temperatures needed for the hydrogen release. With computational methods the hydrogen-defect interactions and implantation-induced irradiation damage can be examined at the atomic level. The method of multiscale modelling combines the results obtained from computational methodologies applicable at different length and time scales. Electron density functional theory calculations were used for determining the energetics of the elementary processes of hydrogen in tungsten, such as diffusivity and

  2. Educational NASA Computational and Scientific Studies (enCOMPASS)

    Science.gov (United States)

    Memarsadeghi, Nargess

    2013-01-01

    Educational NASA Computational and Scientific Studies (enCOMPASS) is an educational project of NASA Goddard Space Flight Center aimed at bridging the gap between computational objectives and needs of NASA's scientific research, missions, and projects, and academia's latest advances in applied mathematics and computer science. enCOMPASS achieves this goal via bidirectional collaboration and communication between NASA and academia. Using developed NASA Computational Case Studies in university computer science/engineering and applied mathematics classes is a way of addressing NASA's goals of contributing to the Science, Technology, Education, and Math (STEM) National Objective. The enCOMPASS Web site at http://encompass.gsfc.nasa.gov provides additional information. There are currently nine enCOMPASS case studies developed in areas of earth sciences, planetary sciences, and astrophysics. Some of these case studies have been published in AIP and IEEE's Computing in Science and Engineering magazines. A few university professors have used enCOMPASS case studies in their computational classes and contributed their findings to NASA scientists. In these case studies, after introducing the science area, the specific problem, and related NASA missions, students are first asked to solve a known problem using NASA data and past approaches used and often published in a scientific/research paper. Then, after learning about the NASA application and related computational tools and approaches for solving the proposed problem, students are given a harder problem as a challenge for them to research and develop solutions for. This project provides a model for NASA scientists and engineers on one side, and university students, faculty, and researchers in computer science and applied mathematics on the other side, to learn from each other's areas of work, computational needs and solutions, and the latest advances in research and development. This innovation takes NASA science and

  3. Three-Dimensional Printing of X-Ray Computed Tomography Datasets with Multiple Materials Using Open-Source Data Processing

    Science.gov (United States)

    Sander, Ian M.; McGoldrick, Matthew T.; Helms, My N.; Betts, Aislinn; van Avermaete, Anthony; Owers, Elizabeth; Doney, Evan; Liepert, Taimi; Niebur, Glen; Liepert, Douglas; Leevy, W. Matthew

    2017-01-01

    Advances in three-dimensional (3D) printing allow for digital files to be turned into a "printed" physical product. For example, complex anatomical models derived from clinical or pre-clinical X-ray computed tomography (CT) data of patients or research specimens can be constructed using various printable materials. Although 3D printing…

  4. TAOI B- Computational Microstructural Optimization Design Tool for High Temperature Structural Materials

    Energy Technology Data Exchange (ETDEWEB)

    Mishra, Rajiv [Univ. Of North Texas, Denton, TX (United States); Charit, Indrajit [Univ. of Idaho, Moscow, ID (United States)

    2015-02-28

    The objectives of this research were two-fold: (a) develop a methodology for microstructural optimization of alloys - genetic algorithm approach for alloy microstructural optimization using theoretical models based on fundamental micro-mechanisms, and (b) develop a new computationally designed Ni-Cr alloy for coal-fired power plant applications. The broader outcome of these objectives is expected to be creation of an integrated approach for ‘structural materials by microstructural design’. Three alloy systems were considered for computational optimization and validation, (i) Ni-20Cr (wt.%) base alloy using only solid solution strengthening, (ii) nano-Y2O3 containing Ni-20Cr-1.2Y2O3 (wt.%) alloy for dispersion strengthening and (iii) a sub-micron Al2O3 for composite strengthening, Ni-20Cr-1.2Y2O3-5.0Al2O3 (wt.%). The specimens were synthesized by mechanical alloying and consolidated using spark plasma sintering. Detailed microstructural characterization was done along with initial mechanical properties to validate the computational prediction. A key target property is to have creep rate of 1x10-9 s-1 at 100 MPa and 800oC. The initial results were quite promising and require additional quantification of strengthening contributions from dislocation-particle attractive interaction and load transfer. The observed creep rate was in order of 10-9 s-1 for longer time creep test of Ni-20Cr -1.2Y2O3-5Al2O3, lending support to the overall approach pursued in this project.

  5. Computational vision

    CERN Document Server

    Wechsler, Harry

    1990-01-01

    The book is suitable for advanced courses in computer vision and image processing. In addition to providing an overall view of computational vision, it contains extensive material on topics that are not usually covered in computer vision texts (including parallel distributed processing and neural networks) and considers many real applications.

  6. COMPARATIVE STUDY OF CLOUD COMPUTING AND MOBILE CLOUD COMPUTING

    OpenAIRE

    Nidhi Rajak*, Diwakar Shukla

    2018-01-01

    Present era is of Information and Communication Technology (ICT) and there are number of researches are going on Cloud Computing and Mobile Cloud Computing such security issues, data management, load balancing and so on. Cloud computing provides the services to the end user over Internet and the primary objectives of this computing are resource sharing and pooling among the end users. Mobile Cloud Computing is a combination of Cloud Computing and Mobile Computing. Here, data is stored in...

  7. Physical and mechanical metallurgy of zirconium alloys for nuclear applications: a multi-scale computational study

    Energy Technology Data Exchange (ETDEWEB)

    Glazoff, Michael Vasily [Idaho National Lab. (INL), Idaho Falls, ID (United States)

    2014-10-01

    In the post-Fukushima world, the stability of materials under extreme conditions is an important issue for the safety of nuclear reactors. Because the nuclear industry is going to continue using advanced zirconium cladding materials in the foreseeable future, it become critical to gain fundamental understanding of the several interconnected problems. First, what are the thermodynamic and kinetic factors affecting the oxidation and hydrogen pick-up by these materials at normal, off-normal conditions, and in long-term storage? Secondly, what protective coatings (if any) could be used in order to gain extremely valuable time at off-normal conditions, e.g., when temperature exceeds the critical value of 2200°F? Thirdly, the kinetics of oxidation of such protective coating or braiding needs to be quantified. Lastly, even if some degree of success is achieved along this path, it is absolutely critical to have automated inspection algorithms allowing identifying defects of cladding as soon as possible. This work strives to explore these interconnected factors from the most advanced computational perspective, utilizing such modern techniques as first-principles atomistic simulations, computational thermodynamics of materials, diffusion modeling, and the morphological algorithms of image processing for defect identification. Consequently, it consists of the four parts dealing with these four problem areas preceded by the introduction and formulation of the studied problems. In the 1st part an effort was made to employ computational thermodynamics and ab initio calculations to shed light upon the different stages of oxidation of ziraloys (2 and 4), the role of microstructure optimization in increasing their thermal stability, and the process of hydrogen pick-up, both in normal working conditions and in long-term storage. The 2nd part deals with the need to understand the influence and respective roles of the two different plasticity mechanisms in Zr nuclear alloys: twinning

  8. Computed gray levels in multislice and cone-beam computed tomography.

    Science.gov (United States)

    Azeredo, Fabiane; de Menezes, Luciane Macedo; Enciso, Reyes; Weissheimer, Andre; de Oliveira, Rogério Belle

    2013-07-01

    Gray level is the range of shades of gray in the pixels, representing the x-ray attenuation coefficient that allows for tissue density assessments in computed tomography (CT). An in-vitro study was performed to investigate the relationship between computed gray levels in 3 cone-beam CT (CBCT) scanners and 1 multislice spiral CT device using 5 software programs. Six materials (air, water, wax, acrylic, plaster, and gutta-percha) were scanned with the CBCT and CT scanners, and the computed gray levels for each material at predetermined points were measured with OsiriX Medical Imaging software (Geneva, Switzerland), OnDemand3D (CyberMed International, Seoul, Korea), E-Film (Merge Healthcare, Milwaukee, Wis), Dolphin Imaging (Dolphin Imaging & Management Solutions, Chatsworth, Calif), and InVivo Dental Software (Anatomage, San Jose, Calif). The repeatability of these measurements was calculated with intraclass correlation coefficients, and the gray levels were averaged to represent each material. Repeated analysis of variance tests were used to assess the differences in gray levels among scanners and materials. There were no differences in mean gray levels with the different software programs. There were significant differences in gray levels between scanners for each material evaluated (P <0.001). The software programs were reliable and had no influence on the CT and CBCT gray level measurements. However, the gray levels might have discrepancies when different CT and CBCT scanners are used. Therefore, caution is essential when interpreting or evaluating CBCT images because of the significant differences in gray levels between different CBCT scanners, and between CBCT and CT values. Copyright © 2013 American Association of Orthodontists. Published by Mosby, Inc. All rights reserved.

  9. Analyze image quality and comparative study between conventional and computed radiography applied to the inspection of alloys

    International Nuclear Information System (INIS)

    Machado, Alessandra S.; Oliveira, Davi F.; Silva, Aline S.S.; Nascimento, Joseilson R.; Lopes, Ricardo T.

    2011-01-01

    Piping system design takes into account relevant factors such as: internal coating, dimensioning, vibration system, adequate supports and principally, piping material. Cost is a decisive factor in the phase of material selection. The non-destructive testing method most commonly employed in industry to analyze the structure of an object is radiographic testing. Computed radiography (CR) is a quicker and much more efficient alternative to conventional radiography but, although CR presents numerous advantages, testing procedures are still largely based on trial and error, due to the lack of a consecrated methodology to choose parameters as it exists for conventional radiography. Notwithstanding, this paper presents a study that uses the technique of computed radiography to analyze metal alloys. These metal alloys are used as internal pipe coating aiming to protect against corrosion and cracks. This study seeks to evaluate parameters such as basic spatial resolution, Normalized Signal-to-Noise Ratio (SNRN), contrast, intensity and also to compare conventional radiography with CR. (author)

  10. Modelling of elasto-plastic material behaviour

    International Nuclear Information System (INIS)

    Halleux, J.P.

    1981-01-01

    The present report describes time-independent elasto-plastic material behaviour modelling techniques useful for implementation in fast structural dynamics computer programs. Elasto-plastic behaviour is characteristic for metallic materials such as steel and is thus of particular importance in the study of reactor safety-related problems. The classical time-independent elasto-plastic flow theory is recalled and the fundamental incremental stress-strain relationships are established for strain rate independent material behaviour. Some particular expressions useful in practice and including reversed loading are derived and suitable computational schemes are shwon. Modelling of strain rate effects is then taken into account, according to experimental data obtained from uniaxial tension tests. Finally qualitative strain rate history effects are considered. Applications are presented and illustrate both static and dynamic material behaviour

  11. Cone-Beam Computed Tomography Evaluation of Mental Foramen Variations: A Preliminary Study

    International Nuclear Information System (INIS)

    Sheikhi, Mahnaz; Karbasi Kheir, Mitra; Hekmatian, Ehsan

    2015-01-01

    Background. Mental foramen is important in surgical operations of premolars because it transfers the mental nerves and vessels. This study evaluated the variations of mental foramen by cone-beam computed tomography among a selected Iranian population. Materials and Methods. A total number of 180 cone-beam computed tomography projections were analyzed in terms of shape, size, direction, and horizontal and vertical positions of mental foramen in the right and left sides. Results. The most common shape was oval, opening direction was posterior-superior, horizontal position was in line with second premolar, and vertical position was apical to the adjacent dental root. The mean of foremen diameter was 3.59 mm. Conclusion. In addition to the most common types of mental foramen, other variations exist, too. Hence, it reflects the significance of preoperative radiographic examinations, especially 3-dimensional images to prevent nerve damage

  12. Computational screening of organic materials towards improved photovoltaic properties

    Science.gov (United States)

    Dai, Shuo; Olivares-Amaya, Roberto; Amador-Bedolla, Carlos; Aspuru-Guzik, Alan; Borunda, Mario

    2015-03-01

    The world today faces an energy crisis that is an obstruction to the development of the human civilization. One of the most promising solutions is solar energy harvested by economical solar cells. Being the third generation of solar cell materials, organic photovoltaic (OPV) materials is now under active development from both theoretical and experimental points of view. In this study, we constructed a parameter to select the desired molecules based on their optical spectra performance. We applied it to investigate a large collection of potential OPV materials, which were from the CEPDB database set up by the Harvard Clean Energy Project. Time dependent density functional theory (TD-DFT) modeling was used to calculate the absorption spectra of the molecules. Then based on the parameter, we screened out the top performing molecules for their potential OPV usage and suggested experimental efforts toward their synthesis. In addition, from those molecules, we summarized the functional groups that provided molecules certain spectrum capability. It is hoped that useful information could be mined out to provide hints to molecular design of OPV materials.

  13. Evolution of product lifespan and implications for environmental assessment and management: a case study of personal computers in higher education.

    Science.gov (United States)

    Babbitt, Callie W; Kahhat, Ramzy; Williams, Eric; Babbitt, Gregory A

    2009-07-01

    Product lifespan is a fundamental variable in understanding the environmental impacts associated with the life cycle of products. Existing life cycle and materials flow studies of products, almost without exception, consider lifespan to be constant over time. To determine the validity of this assumption, this study provides an empirical documentation of the long-term evolution of personal computer lifespan, using a major U.S. university as a case study. Results indicate that over the period 1985-2000, computer lifespan (purchase to "disposal") decreased steadily from a mean of 10.7 years in 1985 to 5.5 years in 2000. The distribution of lifespan also evolved, becoming narrower over time. Overall, however, lifespan distribution was broader than normally considered in life cycle assessments or materials flow forecasts of electronic waste management for policy. We argue that these results suggest that at least for computers, the assumption of constant lifespan is problematic and that it is important to work toward understanding the dynamics of use patterns. We modify an age-structured model of population dynamics from biology as a modeling approach to describe product life cycles. Lastly, the purchase share and generation of obsolete computers from the higher education sector is estimated using different scenarios for the dynamics of product lifespan.

  14. Calculation of shipboard fire conditions for radioactive materials packages with the methods of computational fluid dynamics

    International Nuclear Information System (INIS)

    Koski, J.A.; Wix, S.D.; Cole, J.K.

    1997-09-01

    Shipboard fires both in the same ship hold and in an adjacent hold aboard a break-bulk cargo ship are simulated with a commercial finite-volume computational fluid mechanics code. The fire models and modeling techniques are described and discussed. Temperatures and heat fluxes to a simulated materials package are calculated and compared to experimental values. The overall accuracy of the calculations is assessed

  15. Modification of silicon nitride surfaces with GOPES and APTES for antibody immobilization: computational and experimental studies

    International Nuclear Information System (INIS)

    To, Thien Dien; Nguyen, Anh Tuan; Phan, Khoa Nhat Thanh; Truong, An Thu Thi; Doan, Tin Chanh Duc; Dang, Chien Mau

    2015-01-01

    Chemical modification of silicon nitride (SiN) surfaces by silanization has been widely studied especially with 3-(aminopropyl)triethoxysilane (APTES) and 3-(glycidyloxypropyl) dimethylethoxysilane (GOPES). However few reports performed the experimental and computational studies together. In this study, surface modification of SiN surfaces with GOPES and APTES covalently bound with glutaraldehyde (GTA) was investigated for antibody immobilization. The monoclonal anti-cytokeratin-FITC (MACF) antibody was immobilized on the modified SiN surfaces. The modified surfaces were characterized by water contact angle measurements, atomic force microscopy and fluorescence microscopy. The FITC-fluorescent label indicated the existence of MACF antibody on the SiN surfaces and the efficiency of the silanization reaction. Absorption of APTES and GOPES on the oxidized SiN surfaces was computationally modeled and calculated by Materials Studio software. The computational and experimental results showed that modification of the SiN surfaces with APTES and GTA was more effective than the modification with GOPES. (paper)

  16. Ion irradiation studies of construction materials for high-power accelerators

    Science.gov (United States)

    Mustafin, E.; Seidl, T.; Plotnikov, A.; Strašík, I.; Pavlović, M.; Miglierini, M.; Stanćek, S.; Fertman, A.; Lanćok, A.

    The paper reviews the activities and reports the current results of GSI-INTAS projects that are dealing with investigations of construction materials for high-power accelerators and their components. Three types of materials have been investigated, namely metals (stainless steel and copper), metallic glasses (Nanoperm, Finemet and Vitrovac) and organic materials (polyimide insulators and glass fiber reinforced plastics/GFRP). The materials were irradiated by different ion beams with various fluencies and energies. The influence of radiation on selected physical properties of these materials has been investigated with the aid of gamma-ray spectroscopy, transmission Mössbauer spectroscopy (TMS), conversion electrons Mössbauer spectroscopy (CEMS), optical spectroscopy (IR and UV/VIS) and other analytical methods. Some experiments were accompanied with computer simulations by FLUKA, SHIELD and SRIM codes. Validity of the codes was verified by comparison of the simulation results with experiments. After the validation, the codes were used to complete the data that could not be obtained experimentally.

  17. Prediction of detonation and JWL eos parameters of energetic materials using EXPLO5 computer code

    CSIR Research Space (South Africa)

    Peter, Xolani

    2016-09-01

    Full Text Available Ballistic Organization Cape Town, South Africa 27-29 September 2016 1 PREDICTION OF DETONATION AND JWL EOS PARAMETERS OF ENERGETIC MATERIALS USING EXPLO5 COMPUTER CODE X. Peter*, Z. Jiba, M. Olivier, I.M. Snyman, F.J. Mostert and T.J. Sono.... Nowadays many numerical methods and programs are being used for carrying out thermodynamic calculations of the detonation parameters of condensed explosives, for example a BKW Fortran (Mader, 1967), Ruby (Cowperthwaite and Zwisler, 1974) TIGER...

  18. Mesenteric panniculitis: computed tomography aspects

    International Nuclear Information System (INIS)

    Moreira, Luiza Beatriz Melo; Alves, Jose Ricardo Duarte; Marchiori, Edson; Pinheiro, Ricardo Andrade; Melo, Alessandro Severo Alves de; Noro, Fabio

    2001-01-01

    Mesenteric panniculitis is an inflammatory process that represents the second stage of a rare progressive disease involving the adipose tissue of the mesentery. Imaging methods used in the diagnosis of mesenteric panniculitis include barium studies, ultrasonography, computed tomography and magnetic resonance imaging. Computed tomography is important for both, diagnosis and evaluation of the extension of the disease and treatment monitoring. Computed tomography findings may vary according to the stage of the disease and the amount of inflammatory material or fibrosis. There is also good correlation between the computed tomography and anatomical pathology findings. The authors studied 10 patients with mesenteric panniculitis submitted to computed tomography. Magnetic resonance imaging was also performed in one patient. In all patients, computed tomography revealed a heterogeneous mass in the mesentery with density of fat, interspersed with areas of soft tissue density and dilated vessels. (author)

  19. Quantitative Study on Computer Self-Efficacy and Computer Anxiety Differences in Academic Major and Residential Status

    Science.gov (United States)

    Binkley, Zachary Wayne McClellan

    2017-01-01

    This study investigates computer self-efficacy and computer anxiety within 61 students across two academic majors, Aviation and Sports and Exercise Science, while investigating the impact residential status, age, and gender has on those two psychological constructs. The purpose of the study is to find if computer self-efficacy and computer anxiety…

  20. Effect of Saline Pushing after Contrast Material Injection in Abdominal Multidetector Computed Tomography with the Use of Different Iodine Concentrations

    International Nuclear Information System (INIS)

    Tatsugami, F.; Matsuki, M.; Kani, H.; Tanikake, M.; Miyao, M.; Yoshikawa, S.; Narabayashi, I.

    2006-01-01

    Purpose: To investigate whether saline pushing after contrast material improves hepatic vascular and parenchymal enhancement, and to determine whether this technique permits decreased contrast material concentration. Material and Methods: 120 patients who underwent hepatic multidetector computed tomography were divided randomly into four groups (Groups A-D): receiving 100 ml of contrast material (300 mgI/ml) only (A) or with 50 ml of saline solution (B); or 100 ml of contrast material (350 mgI/ml) only (C) or with 50 ml of saline solution (D). Computed tomography (CT) values of the aorta in the arterial phase, the portal vein in the portal venous inflow phase, and the liver in the hepatic phase were measured. Visualization of the hepatic artery and the portal vein by 3D CT angiography was evaluated as well. Results: Although the enhancement values of the aorta were not improved significantly with saline pushing, they continued at a high level to the latter slices with saline pushing. The enhancement value of the portal vein increased significantly and CT portography was improved with saline pushing. The enhancement value of the liver was not improved significantly using saline pushing. In a comparison between groups B and C, the enhancement values of the aorta and portal vein and the visualization of CT arteriography and portography were not statistically different. Conclusion: The saline pushing technique can contribute to a decrease in contrast material concentration for 3D CT arteriography and portography

  1. Computability theory

    CERN Document Server

    Weber, Rebecca

    2012-01-01

    What can we compute--even with unlimited resources? Is everything within reach? Or are computations necessarily drastically limited, not just in practice, but theoretically? These questions are at the heart of computability theory. The goal of this book is to give the reader a firm grounding in the fundamentals of computability theory and an overview of currently active areas of research, such as reverse mathematics and algorithmic randomness. Turing machines and partial recursive functions are explored in detail, and vital tools and concepts including coding, uniformity, and diagonalization are described explicitly. From there the material continues with universal machines, the halting problem, parametrization and the recursion theorem, and thence to computability for sets, enumerability, and Turing reduction and degrees. A few more advanced topics round out the book before the chapter on areas of research. The text is designed to be self-contained, with an entire chapter of preliminary material including re...

  2. Using virtualization to protect the proprietary material science applications in volunteer computing

    Directory of Open Access Journals (Sweden)

    Khrapov Nikolay P.

    2018-04-01

    Full Text Available USPEX is a world-leading software for computational material design. In essence, USPEX splits simulation into a large number of workunits that can be processed independently. This scheme ideally fits the desktop grid architecture. Workunit processing is done by a simulation package aimed at energy minimization. Many of such packages are proprietary and should be protected from unauthorized access when running on a volunteer PC. In this paper we present an original approach based on virtualization. In a nutshell, the proprietary code and input files are stored in an encrypted folder and run inside a virtual machine image that is also password protected. The paper describes this approach in detail and discusses its application in USPEX@home volunteer project.

  3. Study guide to accompany computers data and processing

    CERN Document Server

    Deitel, Harvey M

    1985-01-01

    Study Guide to Accompany Computer and Data Processing provides information pertinent to the fundamental aspects of computers and computer technology. This book presents the key benefits of using computers.Organized into five parts encompassing 19 chapters, this book begins with an overview of the evolution of modern computing systems from the earliest mechanical calculating devices to microchips. This text then introduces computer hardware and describes the processor. Other chapters describe how microprocessors are made and describe the physical operation of computers. This book discusses as w

  4. Study on dynamic behavior of fusion reactor materials and their response to variable and complex irradiation environment

    International Nuclear Information System (INIS)

    Abe, K.; Kohyama, A.; Namba, C.; Wiffen, F.W.; Jones, R.H.

    2001-01-01

    A Japan-USA Program of irradiation experiments for fusion research, 'JUPITER', has been established as a 6 year program from 1995 to 2000. The goal is to study the dynamic behavior of fusion reactor materials and their response to variable and complex irradiation environment using fission reactors. The irradiation experiments in this program include low activation structural materials, functional ceramics and other innovative materials. The experimental data are analyzed by theoretical modeling and computer simulation to integrate the above effects. The irradiation capsules for in-situ measurement and varying temperature were developed successfully. It was found that insulating ceramics were worked up to 3 dpa. The property changes and related issues in low activation structural materials were summarized. (author)

  5. Computational Material Modeling of Hydrated Cement Paste Calcium Silicate Hydrate (C-S-H) Chemistry Structure - Influence of Magnesium Exchange on Mechanical Stiffness: C-S-H Jennite

    Science.gov (United States)

    2015-04-27

    MODELING OF C-S-H Material chemistry level modeling following the principles and techniques commonly grouped under Computational Material Science is...Henmi, C. and Kusachi, I. Monoclinic tobermorite from fuka, bitchu-cho, Okoyama Perfecture. Japan J. Min. Petr. Econ . Geol. (1989)84:374-379. [22...31] Liu, Y. et al. First principles study of the stability and mechanical properties of MC (M=Ti, V, Zr, Nb, Hf and Ta) compounds. Journal of Alloys and Compounds. (2014) 582:500-504. 10

  6. Development of an X-ray Computed Tomography System for Non-Invasive Imaging of Industrial Materials

    International Nuclear Information System (INIS)

    Abdullah, J.; Sipaun, S. M.; Mustapha, I.; Zain, R. M.; Rahman, M. F. A.; Mustapha, M.; Shaari, M. R.; Hassan, H.; Said, M. K. M.; Mohamad, G. H. P.; Ibrahim, M. M.

    2008-01-01

    X-ray computed tomography is a powerful non-invasive imaging technique for viewing an object's inner structures in two-dimensional cross-section images without the need to physically section it. The invention of CT techniques revolutionised the field of medical diagnostic imaging because it provided more detailed and useful information than any previous non-invasive imaging techniques. The method is increasingly being used in industry, aerospace, geosciences and archaeology. This paper describes the development of an X-ray computed tomography system for imaging of industrial materials. The theoretical aspects of CT scanner, the system configurations and the adopted algorithm for image reconstruction are discussed. The penetrating rays from a 160 kV industrial X-ray machine were used to investigate structures that manifest in a manufactured component or product. Some results were presented in this paper

  7. Highly efficient separation materials created by computational approach. For the separation of lanthanides and actinides

    International Nuclear Information System (INIS)

    Goto, Masahiro; Uezu, Kazuya; Aoshima, Atsushi; Koma, Yoshikazu

    2002-05-01

    In this study, efficient separation materials have been created by the computational approach. Based on the computational calculation, novel organophosphorus extractants, which have two functional moieties in the molecular structure, were developed for the recycle system of transuranium elements using liquid-liquid extraction. Furthermore, molecularly imprinted resins were prepared by the surface-imprint polymerization technique. Thorough this research project, we obtained two principal results: 1) design of novel extractants by computational approach, and 2) preparation of highly selective resins by the molecular imprinting technique. The synthesized extractants showed extremely high extractability to rare earth metals compared to those of commercially available extractants. The results of extraction equilibrium suggested that the structural effect of extractants is one of the key factors to enhance the selectivity and extractability in rare earth extractions. Furthermore, a computational analysis was carried out to evaluate the extraction properties for the extraction of rare earth metals by the synthesized extractants. The computer simulation was shown to be very useful for designing new extractants. The new concept to connect some functional moieties with a spacer is very useful and is a promising method to develop novel extractants for the treatment of nuclear fuel. In the second part, we proposed a novel molecular imprinting technique (surface template polymerization) for the separation of lanthanides and actinides. A surface-templated resin is prepared by an emulsion polymerization using an ion-binding (host) monomer, a resin matrix-forming monomer and the target Nd(III) metal ion. A host monomer which has amphiphilic nature forms a complex with a metal ion at the interface, and the complex remains as it is. After the matrix is polymerized, the coordination structure is 'imprinted' at the resin interface. Adsorption of Nd(III) and La(III) ions onto the

  8. Computer Simulation of Material Flow in Warm-forming Bimetallic Components

    Science.gov (United States)

    Kong, T. F.; Chan, L. C.; Lee, T. C.

    2007-05-01

    Bimetallic components take advantage of two different metals or alloys so that their applicable performance, weight and cost can be optimized. However, since each material has its own flow properties and mechanical behaviour, heterogeneous material flows will occur during the bimetal forming process. Those controls of process parameters are relatively more complicated than forming single metals. Most previous studies in bimetal forming have focused mainly on cold forming, and less relevant information about the warm forming has been provided. Indeed, changes of temperature and heat transfer between two materials are the significant factors which can highly influence the success of the process. Therefore, this paper presents a study of the material flow in warm-forming bimetallic components using finite-element (FE) simulation in order to determine the suitable process parameters for attaining the complete die filling. A watch-case-like component made of stainless steel (AISI-316L) and aluminium alloy (AL-6063) was used as the example. The warm-forming processes were simulated with the punch speeds V of 40, 80, and 120 mm/s and the initial temperatures of the stainless steel TiSS of 625, 675, 725, 775, 825, 875, 925, 975, and 1025 °C. The results showed that the AL-6063 flowed faster than the AISI-316L and so the incomplete die filling was only found in the AISI-316L region. A higher TiSS was recommended to avoid incomplete die filling. The reduction of V is also suggested because this can save the forming energy and prevent the damage of tooling. Eventually, with the experimental verification, the results from the simulation were in agreement with those of the experiments. On the basis of the results of this study, engineers can gain a better understanding of the material flow in warm-forming bimetallic components, and be able to determine more efficiently the punch speed and initial material temperature for the process.

  9. Computed 3D visualisation of an extinct cephalopod using computer tomographs.

    Science.gov (United States)

    Lukeneder, Alexander

    2012-08-01

    The first 3D visualisation of a heteromorph cephalopod species from the Southern Alps (Dolomites, northern Italy) is presented. Computed tomography, palaeontological data and 3D reconstructions were included in the production of a movie, which shows a life reconstruction of the extinct organism. This detailed reconstruction is according to the current knowledge of the shape and mode of life as well as habitat of this animal. The results are based on the most complete shell known thus far of the genus Dissimilites . Object-based combined analyses from computed tomography and various computed 3D facility programmes help to understand morphological details as well as their ontogentical changes in fossil material. In this study, an additional goal was to show changes in locomotion during different ontogenetic phases of such fossil, marine shell-bearing animals (ammonoids). Hence, the presented models and tools can serve as starting points for discussions on morphology and locomotion of extinct cephalopods in general, and of the genus Dissimilites in particular. The heteromorph ammonoid genus Dissimilites is interpreted here as an active swimmer of the Tethyan Ocean. This study portrays non-destructive methods of 3D visualisation applied on palaeontological material, starting with computed tomography resulting in animated, high-quality video clips. The here presented 3D geometrical models and animation, which are based on palaeontological material, demonstrate the wide range of applications, analytical techniques and also outline possible limitations of 3D models in earth sciences and palaeontology. The realistic 3D models and motion pictures can easily be shared amongst palaeontologists. Data, images and short clips can be discussed online and, if necessary, adapted in morphological details and motion-style to better represent the cephalopod animal.

  10. Computed 3D visualisation of an extinct cephalopod using computer tomographs

    Science.gov (United States)

    Lukeneder, Alexander

    2012-08-01

    The first 3D visualisation of a heteromorph cephalopod species from the Southern Alps (Dolomites, northern Italy) is presented. Computed tomography, palaeontological data and 3D reconstructions were included in the production of a movie, which shows a life reconstruction of the extinct organism. This detailed reconstruction is according to the current knowledge of the shape and mode of life as well as habitat of this animal. The results are based on the most complete shell known thus far of the genus Dissimilites. Object-based combined analyses from computed tomography and various computed 3D facility programmes help to understand morphological details as well as their ontogentical changes in fossil material. In this study, an additional goal was to show changes in locomotion during different ontogenetic phases of such fossil, marine shell-bearing animals (ammonoids). Hence, the presented models and tools can serve as starting points for discussions on morphology and locomotion of extinct cephalopods in general, and of the genus Dissimilites in particular. The heteromorph ammonoid genus Dissimilites is interpreted here as an active swimmer of the Tethyan Ocean. This study portrays non-destructive methods of 3D visualisation applied on palaeontological material, starting with computed tomography resulting in animated, high-quality video clips. The here presented 3D geometrical models and animation, which are based on palaeontological material, demonstrate the wide range of applications, analytical techniques and also outline possible limitations of 3D models in earth sciences and palaeontology. The realistic 3D models and motion pictures can easily be shared amongst palaeontologists. Data, images and short clips can be discussed online and, if necessary, adapted in morphological details and motion-style to better represent the cephalopod animal.

  11. The use of computers in a materials science laboratory

    Science.gov (United States)

    Neville, J. P.

    1990-01-01

    The objective is to make available a method of easily recording the microstructure of a sample by means of a computer. The method requires a minimum investment and little or no instruction on the operation of a computer. An outline of the setup involving a black and white TV camera, a digitizer control box, a metallurgical microscope and a computer screen, printer, and keyboard is shown.

  12. Abstracts of International Conference on Experimental and Computing Methods in High Resolution Diffraction Applied for Structure Characterization of Modern Materials - HREDAMM

    International Nuclear Information System (INIS)

    2004-01-01

    The conference addressed all aspects of high resolution diffraction. The topics of meeting include advanced experimental diffraction methods and computer data analysis for characterization of modern materials as well as the progress and new achievements in high resolution diffraction (X-ray, electrons, neutrons). Application of these methods for characterization of modern materials are widely presented among the invited, oral and poster contributions

  13. Study of nuclear material accounting

    International Nuclear Information System (INIS)

    Ruderman, H.

    1977-01-01

    The implications of deliberate diversion of nuclear materials on materials accounting, the validity of the MUF concept to establish assurance concerning the possible diversion of special nuclear materials, and an economic analysis to permit cost comparison of varying the inventory frequency are being studied. An inventory cost model, the statistical hypothesis testing approach, the game theoretic approach, and analysis of generic plants are considered

  14. Natural Carbonized Sugar as a Low-Temperature Ammonia Sensor Material: Experimental, Theoretical, and Computational Studies.

    Science.gov (United States)

    Ghule, Balaji G; Shaikh, Shoyebmohamad; Ekar, Satish U; Nakate, Umesh T; Gunturu, Krishna Chaitanya; Shinde, Nanasaheb M; Naushad, Mu; Kim, Kwang Ho; O'Dwyer, Colm; Mane, Rajaram S

    2017-12-13

    Carbonized sugar (CS) has been synthesized via microwave-assisted carbonization of market-quality tabletop sugar bearing in mind the advantages of this synthesis method, such as being useful, cost-effective, and eco-friendly. The as-prepared CS has been characterized for its morphology, phase purity, type of porosity, pore-size distribution, and so on. The gas-sensing properties of CS for various oxidizing and reducing gases are demonstrated at ambient temperature, where we observe good selectivity toward liquid ammonia among other gases. The highest ammonia response (50%) of a CS-based sensor was noted at 80 °C for 100 ppm concentration. The response and recovery times of the CS sensor are 180 and 216 s, respectively. This unveiling ammonia-sensing study is explored through a plausible theoretical mechanism, which is further well-supported by computational modeling performed using density function theory. The effect of relative humidity on the CS sensor has also been studied at ambient temperature, which demonstrated that the minimum and maximum (20-100%) relative humidity values revealed 16 and 62% response, respectively.

  15. Bayesian optimization for materials science

    CERN Document Server

    Packwood, Daniel

    2017-01-01

    This book provides a short and concise introduction to Bayesian optimization specifically for experimental and computational materials scientists. After explaining the basic idea behind Bayesian optimization and some applications to materials science in Chapter 1, the mathematical theory of Bayesian optimization is outlined in Chapter 2. Finally, Chapter 3 discusses an application of Bayesian optimization to a complicated structure optimization problem in computational surface science. Bayesian optimization is a promising global optimization technique that originates in the field of machine learning and is starting to gain attention in materials science. For the purpose of materials design, Bayesian optimization can be used to predict new materials with novel properties without extensive screening of candidate materials. For the purpose of computational materials science, Bayesian optimization can be incorporated into first-principles calculations to perform efficient, global structure optimizations. While re...

  16. Technical appendix for the special safeguards study on material control and accounting systems. Final report

    International Nuclear Information System (INIS)

    1975-01-01

    The appendixes contain information on alarm levels for detection of theft, computer simulation of theft detection capabilities, benefits and liabilities related to real-time material control, cost analysis, and impact of collocated facilities on the real-time material control concept

  17. Building a Unified Computational Model for the Resonant X-Ray Scattering of Strongly Correlated Materials

    International Nuclear Information System (INIS)

    Bansil, Arun

    2016-01-01

    Basic-Energy Sciences of the Department of Energy (BES/DOE) has made large investments in x-ray sources in the U.S. (NSLS-II, LCLS, NGLS, ALS, APS) as powerful enabling tools for opening up unprecedented new opportunities for exploring properties of matter at various length and time scales. The coming online of the pulsed photon source literally allows us to see and follow the dynamics of processes in materials at their natural timescales. There is an urgent need therefore to develop theoretical methodologies and computational models for understanding how x-rays interact with matter and the related spectroscopies of materials. The present project addressed aspects of this grand challenge of X-ray science. In particular, our Collaborative Research Team (CRT) focused on understanding and modeling of elastic and inelastic resonant X-ray scattering processes. We worked to unify the three different computational approaches currently used for modeling X-ray scattering-density functional theory, dynamical mean-field theory, and small-cluster exact diagonalization-to achieve a more realistic material-specific picture of the interaction between X-rays and complex matter. To achieve a convergence in the interpretation and to maximize complementary aspects of different theoretical methods, we concentrated on the cuprates, where most experiments have been performed. Our team included both US and international researchers, and it fostered new collaborations between researchers currently working with different approaches. In addition, we developed close relationships with experimental groups working in the area at various synchrotron facilities in the US. Our CRT thus helped toward enabling the US to assume a leadership role in the theoretical development of the field, and to create a global network and community of scholars dedicated to X-ray scattering research.

  18. Building a Unified Computational Model for the Resonant X-Ray Scattering of Strongly Correlated Materials

    Energy Technology Data Exchange (ETDEWEB)

    Bansil, Arun [Northeastern Univ., Boston, MA (United States)

    2016-12-01

    Basic-Energy Sciences of the Department of Energy (BES/DOE) has made large investments in x-ray sources in the U.S. (NSLS-II, LCLS, NGLS, ALS, APS) as powerful enabling tools for opening up unprecedented new opportunities for exploring properties of matter at various length and time scales. The coming online of the pulsed photon source literally allows us to see and follow the dynamics of processes in materials at their natural timescales. There is an urgent need therefore to develop theoretical methodologies and computational models for understanding how x-rays interact with matter and the related spectroscopies of materials. The present project addressed aspects of this grand challenge of X-ray science. In particular, our Collaborative Research Team (CRT) focused on understanding and modeling of elastic and inelastic resonant X-ray scattering processes. We worked to unify the three different computational approaches currently used for modeling X-ray scattering—density functional theory, dynamical mean-field theory, and small-cluster exact diagonalization—to achieve a more realistic material-specific picture of the interaction between X-rays and complex matter. To achieve a convergence in the interpretation and to maximize complementary aspects of different theoretical methods, we concentrated on the cuprates, where most experiments have been performed. Our team included both US and international researchers, and it fostered new collaborations between researchers currently working with different approaches. In addition, we developed close relationships with experimental groups working in the area at various synchrotron facilities in the US. Our CRT thus helped toward enabling the US to assume a leadership role in the theoretical development of the field, and to create a global network and community of scholars dedicated to X-ray scattering research.

  19. Enhancing Language Material Availability Using Computers.

    Science.gov (United States)

    Miyashita, Mizuki; Moll, Laura A.

    This paper describes the use of computer technology to produce an updated online Tohono O'odham dictionary. Spoken in southern Arizona and northern Mexico, Tohono O'odham (formerly Papago) and its close relative Akimel O'odham (Pima) had a total of about 25,000 speakers in 1988. Although the language is taught to school children through community…

  20. Computational Fatigue Life Analysis of Carbon Fiber Laminate

    Science.gov (United States)

    Shastry, Shrimukhi G.; Chandrashekara, C. V., Dr.

    2018-02-01

    In the present scenario, many traditional materials are being replaced by composite materials for its light weight and high strength properties. Industries like automotive industry, aerospace industry etc., are some of the examples which uses composite materials for most of its components. Replacing of components which are subjected to static load or impact load are less challenging compared to components which are subjected to dynamic loading. Replacing the components made up of composite materials demands many stages of parametric study. One such parametric study is the fatigue analysis of composite material. This paper focuses on the fatigue life analysis of the composite material by using computational techniques. A composite plate is considered for the study which has a hole at the center. The analysis is carried on (0°/90°/90°/90°/90°)s laminate sequence and (45°/-45°)2s laminate sequence by using a computer script. The life cycles for both the lay-up sequence are compared with each other. It is observed that, for the same material and geometry of the component, cross ply laminates show better fatigue life than that of angled ply laminates.

  1. Students' Computing Use and Study: When More is Less

    Directory of Open Access Journals (Sweden)

    Christine A McLachlan

    2016-02-01

    Full Text Available Since the turn of the century there has been a steady decline in enrolments of students in senior secondary computing classes in Australia. A flow on effect has seen reduced enrolments in tertiary computing courses and the subsequent predictions of shortages in skilled computing professionals. This paper investigates the relationship between students’ computing literacy levels, their use and access to computing tools, and students’ interest in and attitudes to formal computing study. Through the use of secondary data obtained from Australian and international reports, a reverse effect was discovered indicating that the more students used computing tools, the less interested they become in computing studies. Normal 0 false false false EN-AU X-NONE X-NONE

  2. Reduced material model for closed cell metal foam infiltrated with phase change material based on high resolution numerical studies

    International Nuclear Information System (INIS)

    Ohsenbrügge, Christoph; Marth, Wieland; Navarro y de Sosa, Iñaki; Drossel, Welf-Guntram; Voigt, Axel

    2016-01-01

    Highlights: • Closed cell metal foam sandwich structures were investigated. • High resolution numerical studies were conducted using CT scan data. • A reduced model for use in commercial FE software reduces needed degrees of freedom. • Thermal inertia is increased about 4 to 5 times in PCM filled structures. • The reduced material model was verified using experimental data. - Abstract: The thermal behaviour of closed cell metal foam infiltrated with paraffin wax as latent heat storage for application in high precision tool machines was examined. Aluminium foam sandwiches with metallically bound cover layers were prepared in a powder metallurgical process and cross-sectional images of the structures were generated with X-ray computed tomography. Based on the image data a three dimensional highly detailed model was derived and prepared for simulation with the adaptive FE-library AMDiS. The pores were assumed to be filled with paraffin wax. The thermal conductivity and the transient thermal behaviour in the phase-change region were investigated. Based on the results from the highly detailed simulations a reduced model for use in commercial FE-software (ANSYS) was derived. It incorporates the properties of the matrix and the phase change material into a homogenized material. A sandwich-structure with and without paraffin was investigated experimentally under constant thermal load. The results were used to verify the reduced material model in ANSYS.

  3. Contrast Materials

    Science.gov (United States)

    ... is mixed with water before administration liquid paste tablet When iodine-based and barium-sulfate contrast materials ... for patients with kidney failure or allergies to MRI and/or computed tomography (CT) contrast material. Microbubble ...

  4. Study and characterization of III-V semiconductor materials for applications in ionizing radiation detection

    International Nuclear Information System (INIS)

    Moulin, H.

    1989-11-01

    The photoconduction in the bulk of the gallium arsenide (GaAs) and of the indium phosphide doped with iron (InP:Fe) is investigated. These semiconductor materials are to be applied in X rays detection. The photoconduction theory and the physical characteristics of those materials are reviewed. The computer simulation models for studying the photoconductor responses to the radiation pulses are described. The experimental results are discussed. They include the following aspects: the characterization of the GaAs and InP:Fe, in the obscurity, as a function of the polarized electric field and of the neutrons dose; the characterization under X ray. Continuous X rays and pulsed synchrotron radiation are applied [fr

  5. WE-FG-207B-02: Material Reconstruction for Spectral Computed Tomography with Detector Response Function

    International Nuclear Information System (INIS)

    Liu, J; Gao, H

    2016-01-01

    Purpose: Different from the conventional computed tomography (CT), spectral CT based on energy-resolved photon-counting detectors is able to provide the unprecedented material composition. However, an important missing piece for accurate spectral CT is to incorporate the detector response function (DRF), which is distorted by factors such as pulse pileup and charge-sharing. In this work, we propose material reconstruction methods for spectral CT with DRF. Methods: The polyenergetic X-ray forward model takes the DRF into account for accurate material reconstruction. Two image reconstruction methods are proposed: a direct method based on the nonlinear data fidelity from DRF-based forward model; a linear-data-fidelity based method that relies on the spectral rebinning so that the corresponding DRF matrix is invertible. Then the image reconstruction problem is regularized with the isotropic TV term and solved by alternating direction method of multipliers. Results: The simulation results suggest that the proposed methods provided more accurate material compositions than the standard method without DRF. Moreover, the proposed method with linear data fidelity had improved reconstruction quality from the proposed method with nonlinear data fidelity. Conclusion: We have proposed material reconstruction methods for spectral CT with DRF, whichprovided more accurate material compositions than the standard methods without DRF. Moreover, the proposed method with linear data fidelity had improved reconstruction quality from the proposed method with nonlinear data fidelity. Jiulong Liu and Hao Gao were partially supported by the NSFC (#11405105), the 973 Program (#2015CB856000), and the Shanghai Pujiang Talent Program (#14PJ1404500).

  6. Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

    Directory of Open Access Journals (Sweden)

    Anubhav Jain

    2013-07-01

    Full Text Available Accelerating the discovery of advanced materials is essential for human welfare and sustainable, clean energy. In this paper, we introduce the Materials Project (www.materialsproject.org, a core program of the Materials Genome Initiative that uses high-throughput computing to uncover the properties of all known inorganic materials. This open dataset can be accessed through multiple channels for both interactive exploration and data mining. The Materials Project also seeks to create open-source platforms for developing robust, sophisticated materials analyses. Future efforts will enable users to perform ‘‘rapid-prototyping’’ of new materials in silico, and provide researchers with new avenues for cost-effective, data-driven materials design.

  7. Towards reducing impact-induced brain injury: lessons from a computational study of army and football helmet pads.

    Science.gov (United States)

    Moss, William C; King, Michael J; Blackman, Eric G

    2014-01-01

    We use computational simulations to compare the impact response of different football and U.S. Army helmet pad materials. We conduct experiments to characterise the material response of different helmet pads. We simulate experimental helmet impact tests performed by the U.S. Army to validate our methods. We then simulate a cylindrical impactor striking different pads. The acceleration history of the impactor is used to calculate the head injury criterion for each pad. We conduct sensitivity studies exploring the effects of pad composition, geometry and material stiffness. We find that (1) the football pad materials do not outperform the currently used military pad material in militarily relevant impact scenarios; (2) optimal material properties for a pad depend on impact energy and (3) thicker pads perform better at all velocities. Although we considered only the isolated response of pad materials, not entire helmet systems, our analysis suggests that by using larger helmet shells with correspondingly thicker pads, impact-induced traumatic brain injury may be reduced.

  8. Virtual materials design using databases of calculated materials properties

    International Nuclear Information System (INIS)

    Munter, T R; Landis, D D; Abild-Pedersen, F; Jones, G; Wang, S; Bligaard, T

    2009-01-01

    Materials design is most commonly carried out by experimental trial and error techniques. Current trends indicate that the increased complexity of newly developed materials, the exponential growth of the available computational power, and the constantly improving algorithms for solving the electronic structure problem, will continue to increase the relative importance of computational methods in the design of new materials. One possibility for utilizing electronic structure theory in the design of new materials is to create large databases of materials properties, and subsequently screen these for new potential candidates satisfying given design criteria. We utilize a database of more than 81 000 electronic structure calculations. This alloy database is combined with other published materials properties to form the foundation of a virtual materials design framework (VMDF). The VMDF offers a flexible collection of materials databases, filters, analysis tools and visualization methods, which are particularly useful in the design of new functional materials and surface structures. The applicability of the VMDF is illustrated by two examples. One is the determination of the Pareto-optimal set of binary alloy methanation catalysts with respect to catalytic activity and alloy stability; the other is the search for new alloy mercury absorbers.

  9. Application of X-ray computed micro-tomography to the study of damage and oxidation kinetics of thermostructural composites

    Energy Technology Data Exchange (ETDEWEB)

    Caty, Olivier, E-mail: caty@lcts.u-bordeaux1.fr [Laboratory of Thermostructural Composites (LCTS), Université de Bordeaux, CNRS, SAFRAN, CEA, 3 Allée La Boétie, 33600 Pessac (France); Ibarroule, Philippe; Herbreteau, Mathieu; Rebillat, Francis [Laboratory of Thermostructural Composites (LCTS), Université de Bordeaux, CNRS, SAFRAN, CEA, 3 Allée La Boétie, 33600 Pessac (France); Maire, Eric [MATEIS Laboratory, INSA Lyon, 7 Avenue Jean Capelle, 69621 Villeurbanne Cedex (France); Vignoles, Gérard L. [Laboratory of Thermostructural Composites (LCTS), Université de Bordeaux, CNRS, SAFRAN, CEA, 3 Allée La Boétie, 33600 Pessac (France)

    2014-04-01

    Thermostructural composites are three-dimensionally (3D) structured materials. Weakening phenomena (mechanical and chemical) take place inside the material following its 3D structure and are thus hard to describe accurately. X-ray computed micro-tomography (μCT) is a recent solution that allows their experimental investigation. The technique is applied here to the study of failure under tensile loading and to the self healing processes during oxidation. Results are useful data to verify or invalidate hypotheses or estimations made in current models.

  10. Luminescence studies of molecular materials

    International Nuclear Information System (INIS)

    Miller, P.F.

    2000-01-01

    Molecular materials have been widely studied for their potential uses in novel semiconductor devices. They occupy the intellectually interesting area between molecular and bulk descriptions of matter, and as such often have unique and useful characteristics. The design and engineering of these structures is inter-disciplinary in its nature, embracing the fields of physics, electrical engineering and both synthetic and physical chemistry. In this thesis luminescence studies of molecular materials will be presented that probe the nature of the excited states in two promising semiconductor systems. Luminescence techniques provide a powerful and sensitive tool in the investigation of kinetic pathways of radiative and non-radiative emission from these samples. This is particularly appropriate here, as the materials being studied are of potential use in electroluminescent devices. The suitability of photoluminescence techniques comes from both the electroluminescence and photoluminescence sharing the same emitting state. The first class of material studied here is an organic semiconducting polymer, cyano-substituted polyphenylenevinylene (CN-PPV). Conjugated polymers combine semiconducting electronic properties with favourable processing properties and offer the possibility of tuning their optical and electronic properties chemically. The cyanosubstitution increases the electron affinity of the polymer backbone, facilitating electron injection in light-emitting diodes. The polymers are soluble in solvents such as toluene and chloroform due the presence of alkoxy sidegroups. CdSe semiconductor nanocrystals are the other class of material characterised in this work. Semiconductor nanocrystals exhibit interesting size-tunable optical properties due to the confinement of the electronic wave functions. Characterisation of samples produced by different synthetic routes has been carried out to demonstrate the advantages of a novel synthetic method in terms of physical and

  11. On Upbringing of Pupils' Self-Educational Ability in Industrial Arts Eeducation (2) : On Improvement of Manufacture Desire on Woodworking Technology Education with Teaching Materials on Computer-

    OpenAIRE

    大迫, 靖雄; 田口, 浩継; オオサコ, ヤスオ; タグチ, ヒロツグ; Ohsako, Yasuo; Taguchi, Hirotugu

    1995-01-01

    In this paper, we do woodworking technology education in the two teaching methods (both the normal teaching plan and the teaching plan with teaching materials on computer) at junior high school, and investigate on improvement of the manufacture desire connected with upbringing of pupils' self-educatinal ability of industrial arts education with teaching materials on computer. The results obtained are summarized as follows : (1) Woodworking technology education by the teaching plan with teachi...

  12. Comparative study between computed tomography and bronchoscopy in the diagnosis of lung cancer

    International Nuclear Information System (INIS)

    Oliveira, Christopher; Saraiva, Antonio

    2010-01-01

    Objective: to analyze the role of computed tomography and bronchoscopy in the diagnosis of lung cancer, evaluating the effectiveness of these techniques in the presence of this disease. Parameters such as age, gender, smoking habits, histological types, staging and treatment were also analyzed. Materials and methods: the sample of the present study included 70 patients assisted at the Department of Pneumology of Hospital Distrital da Figueira da Foz, Coimbra, Portugal, who were submitted to both diagnostic methods, namely, computed tomography and bronchoscopy, to confirm the presence or the absence of lung cancer. Results: thirty-seven patients (23 men and 14 women) were diagnosed with lung cancer. Histologically 40.54% were adenocarcinoma, followed by squamous carcinoma (32.43% cases) and small-cell lung cancer (18.92%). Staging showed 6.70% stage IB disease, 23.30% stage IIIA and 36.70% stage IIIB, and 33.30% stage IV. Chemotherapy alone was the first treatment of choice for 75.7% of patients. Bronchoscopy sensitivity was 83.8%, specificity 81.8%, and accuracy 82.8%. Computed tomography sensitivity was 81.1%, specificity 63.6%, and accuracy 72.8%. Conclusion: bronchoscopy results corroborated the relevance of the method in the diagnosis of lung cancer, considering its dependence on the anatomopathological study of tissue or cells obtained through different biopsy techniques. Computed tomography presented good sensitivity (81.1%), however the specificity of only 63.6% is related to the rate of false-positive results (36.4%). (author)

  13. Comparative study between computed tomography and bronchoscopy in the diagnosis of lung cancer

    Energy Technology Data Exchange (ETDEWEB)

    Oliveira, Christopher; Saraiva, Antonio, E-mail: asaraiva@estescoimbra.p [Escola Superior de Tecnologia da Saude de Coimbra (ESTeSC), Coimbra (Portugal)

    2010-07-15

    Objective: to analyze the role of computed tomography and bronchoscopy in the diagnosis of lung cancer, evaluating the effectiveness of these techniques in the presence of this disease. Parameters such as age, gender, smoking habits, histological types, staging and treatment were also analyzed. Materials and methods: the sample of the present study included 70 patients assisted at the Department of Pneumology of Hospital Distrital da Figueira da Foz, Coimbra, Portugal, who were submitted to both diagnostic methods, namely, computed tomography and bronchoscopy, to confirm the presence or the absence of lung cancer. Results: thirty-seven patients (23 men and 14 women) were diagnosed with lung cancer. Histologically 40.54% were adenocarcinoma, followed by squamous carcinoma (32.43% cases) and small-cell lung cancer (18.92%). Staging showed 6.70% stage IB disease, 23.30% stage IIIA and 36.70% stage IIIB, and 33.30% stage IV. Chemotherapy alone was the first treatment of choice for 75.7% of patients. Bronchoscopy sensitivity was 83.8%, specificity 81.8%, and accuracy 82.8%. Computed tomography sensitivity was 81.1%, specificity 63.6%, and accuracy 72.8%. Conclusion: bronchoscopy results corroborated the relevance of the method in the diagnosis of lung cancer, considering its dependence on the anatomopathological study of tissue or cells obtained through different biopsy techniques. Computed tomography presented good sensitivity (81.1%), however the specificity of only 63.6% is related to the rate of false-positive results (36.4%). (author)

  14. Department of Materials Research by Computers - Overview

    International Nuclear Information System (INIS)

    Parlinski, K.

    2000-01-01

    Full text: During 1999 the main activity of the Department has been gradually moved to ab initio calculations. For that we have used the approach of density functional theory with either local density approximation (LDA) or generalized gradient approximation (GGA). This approach allows to find the structure and dynamics of any system which can be represented by a supercell with periodic boundary conditions. Our interests were limited to study of structure and dynamics of crystals. We have used two different packages of software: CASTEP and VASP and the pseudopotentials delivered with these programs. This method is parameter-free, which means that one needs to know only the physical constants, like Planck constant, element masses and electron charge, in order to get a quantitative result. We have concentrated our efforts around four subjects: calculation of phonon dispersion curves for polar crystals with LO/TO splitting, calculations of lattice dynamics of chalcopyrites, calculations of energy barriers in molecular crystals, and calculations of elastic properties and phase transitions in geologically important materials. We have calculated the phonon dispersion curves in ionic cubic MgO crystal. The phonon modes at Γ point are split to LO and TO modes. We have proposed a method to calculate this splitting by an elongated supercell. The results agree very well with the coherent inelastic neutron scattering data. Similar effects have been considered in hexagonal GaN, rhombohedral LiNbO 3 , and tetragonal Sn0 2 . In the two last crystals soft modes, responsible for the phase transitions, were found. Intensive calculations were carried out for tetragonal chalcopyrites structure. Each unit cell contains 16 atoms. By using enlarged supercell of 2 x 2 x 1 size with 64 atoms we could obtain valid phonon dispersion curves for CuInSe 2 , AgGaSe 2 , AgGaTe 2 , which agree with neutron data and Raman scattering results. Studies of the molecular motion in KSCN crystal were

  15. Computer stress study of bone with computed tomography

    International Nuclear Information System (INIS)

    Linden, M.J.; Marom, S.A.; Linden, C.N.

    1986-01-01

    A computer processing tool has been developed which, together with a finite element program, determines the stress-deformation pattern in a long bone, utilizing Computed Tomography (CT) data files for the geometry and radiographic density information. The geometry, together with mechanical properties and boundary conditions: loads and displacements, comprise the input of the Finite element (FE) computer program. The output of the program is the stresses and deformations in the bone. The processor is capable of developing an accurate three-dimensional finite element model from a scanned human long bone due to the CT high pixel resolution and the local mechanical properties determined from the radiographic densities of the scanned bone. The processor, together with the finite element program, serves first as an analysis tool towards improved understanding of bone function and remodelling. In this first stage, actual long bones may be scanned and analyzed under applied loads and displacements, determined from existing gait analyses. The stress-deformation patterns thus obtained may be used for studying the biomechanical behavior of particular long bones such as bones with implants and with osteoporosis. As a second stage, this processor may serve as a diagnostic tool for analyzing the biomechanical response of a specific patient's long long bone under applied loading by utilizing a CT data file of the specific bone as an input to the processor with the FE program

  16. A model ecosystem experiment and its computational simulation studies

    International Nuclear Information System (INIS)

    Doi, M.

    2002-01-01

    Simplified microbial model ecosystem and its computer simulation model are introduced as eco-toxicity test for the assessment of environmental responses from the effects of environmental impacts. To take the effects on the interactions between species and environment into account, one option is to select the keystone species on the basis of ecological knowledge, and to put it in the single-species toxicity test. Another option proposed is to put the eco-toxicity tests as experimental micro ecosystem study and a theoretical model ecosystem analysis. With these tests, the stressors which are more harmful to the ecosystems should be replace with less harmful ones on the basis of unified measures. Management of radioactive materials, chemicals, hyper-eutrophic, and other artificial disturbances of ecosystem should be discussed consistently from the unified view point of environmental protection. (N.C.)

  17. Computer-based learning for the enhancement of breastfeeding ...

    African Journals Online (AJOL)

    In this study, computer-based learning (CBL) was explored in the context of breastfeeding training for undergraduate Dietetic students. Aim: To adapt and validate an Indian computer-based undergraduate breastfeeding training module for use by South African undergraduate Dietetic students. Methods and materials: The ...

  18. Influence of studying in higher educational establishment on students’ harmful computer habits

    Directory of Open Access Journals (Sweden)

    M.D. Kudryavtsev

    2016-10-01

    Full Text Available Purpose: to determine influence of educational process on prevalence of students’ harmful computer habits. Material: in the research 1st-3rd year students (803 boys and 596 girls participated. All they specialized in discipline Physical culture. The students had no health disorders. Results: it was found that in average students have 2 computer habits everyone. The most probable and dangerous in respect to addicting are habits to use internet and computer games. Student, who has these habits, spends more than 4 hours a day for them. 33% of 1st year boys and 16% of 1st year girls spend more than 2 hours a day for computer games. 15-20 % of boys and 25-30% of year girls waste more than 4 hours a day in internet. 10-15% of boys spend more than 4 hours a day for computer games. It is very probable that these students already have computer games’ addiction. Conclusions: recent time dangerous tendency to watching anime has been appearing. Physical culture faculties and departments shall take additional measures on reduction of students’ computer addictions. Teachers of all disciplines shall organize educational process with the help of electronic resources so that not to provoke progressing of students’ computer habits.

  19. Computation Results from a Parametric Study to Determine Bounding Critical Systems of Homogeneously Water-Moderated Mixed Plutonium--Uranium Oxides

    Energy Technology Data Exchange (ETDEWEB)

    Shimizu, Y.

    2001-01-11

    This report provides computational results of an extensive study to examine the following: (1) infinite media neutron-multiplication factors; (2) material bucklings; (3) bounding infinite media critical concentrations; (4) bounding finite critical dimensions of water-reflected and homogeneously water-moderated one-dimensional systems (i.e., spheres, cylinders of infinite length, and slabs that are infinite in two dimensions) that were comprised of various proportions and densities of plutonium oxides and uranium oxides, each having various isotopic compositions; and (5) sensitivity coefficients of delta k-eff with respect to critical geometry delta dimensions were determined for each of the three geometries that were studied. The study was undertaken to support the development of a standard that is sponsored by the International Standards Organization (ISO) under Technical Committee 85, Nuclear Energy (TC 85)--Subcommittee 5, Nuclear Fuel Technology (SC 5)--Working Group 8, Standardization of Calculations, Procedures and Practices Related to Criticality Safety (WG 8). The designation and title of the ISO TC 85/SC 5/WG 8 standard working draft is WD 14941, ''Nuclear energy--Fissile materials--Nuclear criticality control and safety of plutonium-uranium oxide fuel mixtures outside of reactors.'' Various ISO member participants performed similar computational studies using their indigenous computational codes to provide comparative results for analysis in the development of the standard.

  20. Application of computer data processing of well logging in Azerbaijan

    International Nuclear Information System (INIS)

    Vorob'ev, Yu.A.; Shilov, G.Ya.; Samedova, A.S.

    1989-01-01

    Transition from the mannal quantitative interpretation of materials of well-logging study (WLS) to application of computer in production association (PA) Azneftegeologiya is described. WLS materials were processed manually in PA till 1986. Later on interpretation was conducted with the use of computer in order to determine clayiness, porosity, oil and gas saturation, fluid of strata. Examples of presentation of results of computer interpretation of WLS data (including gamma-logging and neutron-gamma-logging) for determining porosity and oil saturation of sandy mudrocks are given

  1. Computer aided process planning system based on workflow technology and integrated bill of material tree

    Institute of Scientific and Technical Information of China (English)

    LU Chun-guang; MENG Li-li

    2006-01-01

    It is extremely important for procedure of process design and management of process data for product life cycle in Computer Aided Process Planning (CAPP) system,but there are many shortcomings with traditional CAPP system in these respects.To solve these questions,application of workflow technology in CAPP system based on web-integrated Bill of Material (BOM) tree is discussed,and a concept of integrated BOM tree was brought forward.Taking integrated BOM as the thread,CAPP systematic technological process is analyzed.The function,system architecture,and implementation mechanism of CAPP system based on Browser/Server and Customer/Server model are expatiated.Based on it,the key technologies of workflow management device were analyzed.Eventually,the implementation mechanism of integrated BOM tree was analyzed from viewpoints of material information encoding,organization node design of integrated BOM tree,transformation from Engineering BOM (EBOM)to Process BOM (PBOM),and the programming implementation technology.

  2. On several computer-oriented studies

    International Nuclear Information System (INIS)

    Takahashi, Ryoichi

    1982-01-01

    To utilize fully digital techniques for solving various difficult problems, nuclear engineers have recourse to computer-oriented approaches. The current trend, in such fields as optimization theory, control system theory and computational fluid dynamics reflect the ability to use computers to obtain numerical solutions to complex problems. Special purpose computers will be used as the integral part of the solving system to process a large amount of data, to implement a control law and even to produce a decision-making. Many problem-solving systems designed in the future will incorporate special-purpose computers as system component. The optimum use of computer system is discussed: why are energy model, energy data base and a big computer used; why will the economic process-computer be allocated to nuclear plants in the future; why should the super-computer be demonstrated at once. (Mori, K.)

  3. PECULIARITIES OF USING THE METHODOLOGY DISTANCE LEARNING OF THE SUBJECT «ENGINEERING AND COMPUTER GRAPHICS» FOR STUDENTS STUDYING BY CORRESPONDENCE

    OpenAIRE

    Olena V. Slobodianiuk

    2010-01-01

    A great part of the distance course of the subject «Engineering and Computer Graphics» (ECG) placed in Internet looks as an electronic manual. But the distance training process has a complicated structure and combines not only studying theoretical material but also collaboration between students and a teacher, a work in group. The methodology distance learning of ECG is proposed. This methodology developed and researched on Faculty the engineering and computer graphics of Vinnitsa National Te...

  4. Learning computer science by watching video games

    OpenAIRE

    Nagataki, Hiroyuki

    2014-01-01

    This paper proposes a teaching method that utilizes video games in computer science education. The primary characteristic of this approach is that it utilizes video games as observational materials. The underlying idea is that by observing the computational behavior of a wide variety of video games, learners will easily grasp the fundamental architecture, theory, and technology of computers. The results of a case study conducted indicate that the method enhances the motivation of students for...

  5. Accuracy of computer-assisted template-guided autotransplantation of teeth with custom three-dimensional designed/printed surgical tooling : A cadaveric study

    NARCIS (Netherlands)

    Anssari Moin, D.; Verweij, J.P.; Waars, H.; van Merkesteyn, R.; Wismeijer, D.

    2017-01-01

    Purpose: The aim of the present cadaveric study was to assess the accuracy of computer-assisted template-guided autotransplantation of teeth with custom 3-dimensional (3D) designed/printed surgical tooling. Materials and Methods: Ten partially edentulous human mandibular cadavers were scanned using

  6. On the role of solidification modelling in Integrated Computational Materials Engineering “ICME”

    International Nuclear Information System (INIS)

    Schmitz, G J; Böttger, B; Apel, M

    2016-01-01

    Solidification during casting processes marks the starting point of the history of almost any component or product. Integrated Computational Materials Engineering (ICME) [1-4] recognizes the importance of further tracking the history of microstructure evolution along the subsequent process chain. Solidification during joining processes in general happens quite late during production, where the parts to be joined already have experienced a number of processing steps which affected their microstructure. Reliable modelling of melting and dissolution of these microstructures represents a key issue before eventually modelling ‘re’-solidification e.g. during welding or soldering. Some instructive examples of microstructure evolution during a joining process obtained on the basis of synthetic and simulated initial microstructures of an Al-Cu binary model system are discussed. (paper)

  7. Comparison of Swedish and Norwegian Use of Cone-Beam Computed Tomography: a Questionnaire Study

    Directory of Open Access Journals (Sweden)

    Jerker Edén Strindberg

    2015-12-01

    Full Text Available Objectives: Cone-beam computed tomography in dentistry can be used in some countries by other dentists than specialists in radiology. The frequency of buying cone-beam computed tomography to examine patients is rapidly growing, thus knowledge of how to use it is very important. The aim was to compare the outcome of an investigation on the use of cone-beam computed tomography in Sweden with a previous Norwegian study, regarding specifically technical aspects. Material and Methods: The questionnaire contained 45 questions, including 35 comparable questions to Norwegian clinics one year previous. Results were based on inter-comparison of the outcome from each of the two questionnaire studies. Results: Responses rate was 71% in Sweden. There, most of cone-beam computed tomography (CBCT examinations performed by dental nurses, while in Norway by specialists. More than two-thirds of the CBCT units had a scout image function, regularly used in both Sweden (79% and Norway (75%. In Sweden 4% and in Norway 41% of the respondents did not wait for the report from the radiographic specialist before initiating treatment. Conclusions: The bilateral comparison showed an overall similarity between the two countries. The survey gave explicit and important knowledge of the need for education and training of the whole team, since radiation dose to the patient could vary a lot for the same kind of radiographic examination. It is essential to establish quality assurance protocols with defined responsibilities in the team in order to maintain high diagnostic accuracy for all examinations when using cone-beam computed tomography for patient examinations.

  8. A Codesign Case Study in Computer Graphics

    DEFF Research Database (Denmark)

    Brage, Jens P.; Madsen, Jan

    1994-01-01

    The paper describes a codesign case study where a computer graphics application is examined with the intention to speed up its execution. The application is specified as a C program, and is characterized by the lack of a simple compute-intensive kernel. The hardware/software partitioning is based...

  9. Computational studies of tokamak plasmas

    International Nuclear Information System (INIS)

    Takizuka, Tomonori; Tsunematsu, Toshihide; Tokuda, Shinji

    1981-02-01

    Computational studies of tokamak plasmas are extensively advanced. Many computational codes have been developed by using several kinds of models, i.e., the finite element formulation of MHD equations, the time dependent multidimensional fluid model, and the particle model with the Monte-Carlo method. These codes are applied to the analyses of the equilibrium of an axisymmetric toroidal plasma (SELENE), the time evolution of the high-beta tokamak plasma (APOLLO), the low-n MHD stability (ERATO-J) and high-n ballooning mode stability (BOREAS) in the INTOR tokamak, the nonlinear MHD stability, such as the positional instability (AEOLUS-P), resistive internal mode (AEOLUS-I) etc., and the divertor functions. (author)

  10. COMPUTATIONAL SCIENCE CENTER

    Energy Technology Data Exchange (ETDEWEB)

    DAVENPORT,J.

    2004-11-01

    The Brookhaven Computational Science Center brings together researchers in biology, chemistry, physics, and medicine with applied mathematicians and computer scientists to exploit the remarkable opportunities for scientific discovery which have been enabled by modern computers. These opportunities are especially great in computational biology and nanoscience, but extend throughout science and technology and include for example, nuclear and high energy physics, astrophysics, materials and chemical science, sustainable energy, environment, and homeland security.

  11. Computer vision syndrome: A study of the knowledge, attitudes and practices in Indian Ophthalmologists

    Directory of Open Access Journals (Sweden)

    Bali Jatinder

    2007-01-01

    Full Text Available Purpose: To study the knowledge, attitude and practices (KAP towards computer vision syndrome prevalent in Indian ophthalmologists and to assess whether ′computer use by practitioners′ had any bearing on the knowledge and practices in computer vision syndrome (CVS. Materials and Methods: A random KAP survey was carried out on 300 Indian ophthalmologists using a 34-point spot-questionnaire in January 2005. Results: All the doctors who responded were aware of CVS. The chief presenting symptoms were eyestrain (97.8%, headache (82.1%, tiredness and burning sensation (79.1%, watering (66.4% and redness (61.2%. Ophthalmologists using computers reported that focusing from distance to near and vice versa ( P =0.006, χ2 test, blurred vision at a distance ( P =0.016, χ2 test and blepharospasm ( P =0.026, χ2 test formed part of the syndrome. The main mode of treatment used was tear substitutes. Half of ophthalmologists (50.7% were not prescribing any spectacles. They did not have any preference for any special type of glasses (68.7% or spectral filters. Computer-users were more likely to prescribe sedatives/ anxiolytics ( P = 0.04, χ2 test, spectacles ( P = 0.02, χ2 test and conscious frequent blinking ( P = 0.003, χ2 test than the non-computer-users. Conclusions: All respondents were aware of CVS. Confusion regarding treatment guidelines was observed in both groups. Computer-using ophthalmologists were more informed of symptoms and diagnostic signs but were misinformed about treatment modalities.

  12. X-ray Computed Microtomography technique applied for cementitious materials: A review.

    Science.gov (United States)

    da Silva, Ítalo Batista

    2018-04-01

    The main objective of this article is to present a bibliographical review about the use of the X-ray microtomography method in 3D images processing of cementitious materials microstructure, analyzing the pores microstructure and connectivity network, enabling tthe possibility of building a relationship between permeability and porosity. The use of this technique enables the understanding of physical, chemical and mechanical properties of cementitious materials by publishing good results, considering that the quality and quantity of accessible information were significant and may contribute to the study of cementitious materials development. Copyright © 2018 Elsevier Ltd. All rights reserved.

  13. Computational Screening for Design of Optimal Coating Materials to Suppress Gas Evolution in Li-Ion Battery Cathodes.

    Science.gov (United States)

    Min, Kyoungmin; Seo, Seung-Woo; Choi, Byungjin; Park, Kwangjin; Cho, Eunseog

    2017-05-31

    Ni-rich layered oxides are attractive materials owing to their potentially high capacity for cathode applications. However, when used as cathodes in Li-ion batteries, they contain a large amount of Li residues, which degrade the electrochemical properties because they are the source of gas generation inside the battery. Here, we propose a computational approach to designing optimal coating materials that prevent gas evolution by removing residual Li from the surface of the battery cathode. To discover promising coating materials, the reactions of 16 metal phosphates (MPs) and 45 metal oxides (MOs) with the Li residues, LiOH, and Li 2 CO 3 are examined within a thermodynamic framework. A materials database is constructed according to density functional theory using a hybrid functional, and the reaction products are obtained according to the phases in thermodynamic equilibrium in the phase diagram. In addition, the gravimetric efficiency is calculated to identify coating materials that can eliminate Li residues with a minimal weight of the coating material. Overall, more MP and MO materials react with LiOH than with Li 2 CO 3 . Specifically, MPs exhibit better reactivity to both Li residues, whereas MOs react more with LiOH. The reaction products, such as Li-containing phosphates or oxides, are also obtained to identify the phases on the surface of a cathode after coating. On the basis of the Pareto-front analysis, P 2 O 5 could be an optimal material for the reaction with both Li residuals. Finally, the reactivity of the coating materials containing 3d/4d transition metal elements is better than that of materials containing other types of elements.

  14. Optical Computers and Space Technology

    Science.gov (United States)

    Abdeldayem, Hossin A.; Frazier, Donald O.; Penn, Benjamin; Paley, Mark S.; Witherow, William K.; Banks, Curtis; Hicks, Rosilen; Shields, Angela

    1995-01-01

    The rapidly increasing demand for greater speed and efficiency on the information superhighway requires significant improvements over conventional electronic logic circuits. Optical interconnections and optical integrated circuits are strong candidates to provide the way out of the extreme limitations imposed on the growth of speed and complexity of nowadays computations by the conventional electronic logic circuits. The new optical technology has increased the demand for high quality optical materials. NASA's recent involvement in processing optical materials in space has demonstrated that a new and unique class of high quality optical materials are processible in a microgravity environment. Microgravity processing can induce improved orders in these materials and could have a significant impact on the development of optical computers. We will discuss NASA's role in processing these materials and report on some of the associated nonlinear optical properties which are quite useful for optical computers technology.

  15. Beller Lectureship: Materials for Li & Na Batteries :A Computational Materials Science Point of View

    Science.gov (United States)

    Ahuja, Rajeev

    Energy storage has been a theme for scientists for two hundred years. The Lead acid battery research on batteries occupied some of the best minds of 19th century. Plante in 1859 invented lead acid battery which starts your car and ignites internal combustion which takes over the propulsion. Although the lead battery is over 150 years old but the origin of its open circuit voltage (OCV) of 2.1 V is still known. In present talk, I will show how one can explain the origin of OCV of 2.1 V based on foundations of relativistic quantum mechanics. Surprisingly, seems to be the first time its chemistry has been theoretically modeled from the first principles. The main message of this work is that most of the electro-motoric force of the common lead battery comes from relativistic effects. In second part, I will provide an overview of the most recent theoretical studies undertaken by us in the field of materials for Li & Na ion batteries. For selected examples, I will show how ab initio calculations can be of use in the effort to reach a better understanding of battery materials and to occasionally also guide the search for new promising materials.

  16. Structural characterization of amorphous materials applied to low-k organosilicate materials

    Energy Technology Data Exchange (ETDEWEB)

    Raymunt, Alexandra Cooper, E-mail: amc442@cornell.edu; Clancy, Paulette

    2014-07-01

    We present a methodology to create computational atomistic-level models of porous amorphous materials, in particular, an organosilicate structure for ultra-low dielectric constant (ULK) materials known as “SiCOH.” The method combines the ability to satisfy geometric and chemical constraints with subsequent molecular dynamics (MD) techniques as a way to capture the complexities of the porous and amorphous nature of these materials. The motivation for studying ULK materials arises from a desire to understand the origin of the material's weak mechanical properties. The first step towards understanding how these materials might behave under processing conditions that are intended to improve their mechanical properties is to develop a suitable computational model of the material and hence is the focus of this paper. We define the atomic-scale topology of ULK materials that have been produced by chemical vapor deposition-like experimental techniques. Specifically, we have developed a method of defining the initial atom configurations and interactions, as well as a method to rearrange these starting configurations into relaxed structures. The main advantage of our described approach is the ability of our structure generation method to maintain a random distribution of relevant structural motifs throughout the structure, without relying on large unit cells and periodic boundaries to approximate the behavior of this complex material. The minimization of the different models was accomplished using replica exchange molecular dynamics (REMD). Following the generation of the ‘equilibrium’ configurations that result from REMD for a ULK material of a pre-specified composition, we demonstrate that its structural properties, including bonding topology, porosity and pore size distribution are similar to experimentally used ULK materials. - Highlights: • Method for creating a model of a low dielectric constant organosilicate material • Method of defining porosity in

  17. Statistical study on the strength of structural materials and elements

    International Nuclear Information System (INIS)

    Blume, J.A.; Dalal, J.S.; Honda, K.K.

    1975-07-01

    Strength data for structural materials and elements including concrete, reinforcing steel, structural steel, plywood elements, reinforced concrete beams, reinforced concrete columns, brick masonry elements, and concrete masonry walls were statistically analyzed. Sample statistics were computed for these data, and distribution parameters were derived for normal, lognormal, and Weibull distributions. Goodness-of-fit tests were performed on these distributions. Most data, except those for masonry elements, displayed fairly small dispersion. Dispersion in data for structural materials was generally found to be smaller than for structural elements. Lognormal and Weibull distributions displayed better overall fits to data than normal distribution, although either Weibull or lognormal distribution can be used to represent the data analyzed. (auth)

  18. Influence of study in hee on ubiquity and strength of students’ computer gambling

    Directory of Open Access Journals (Sweden)

    M.D. Kudryavtsev

    2016-06-01

    Full Text Available Purpose: to clear up effectiveness of learning-education process for counteraction of students’ harmful passion to computer games’ ubiquity. Material: 1st - 3rd year students (main health group were the objects of the research. In total they were 952 boys and 523 girls. In 1st year students’ academic groups testing was carried out ant the beginning of academic year (October; in academic groups of 1st-3rd year students the testing was at the end of academic year (May. Results: it was found that among 1st year boy students ubiquity of computer gaming as well as time losses, connected with it are higher than among girl students. Educational process is not sufficiently effective in struggle against computer gaming. For girls, this passion is not dangerous in general. In the course of study at HEE, the strength of this passion reduces independent on sex. Conclusions: for increase of educational process’s effectiveness and improvement of students’ life quality it is necessary to consider personal features of boy students as well as to organize health related measures with the help of health related physical culture means.

  19. High-throughput materials discovery and development: breakthroughs and challenges in the mapping of the materials genome

    Science.gov (United States)

    Buongiorno Nardelli, Marco

    High-Throughput Quantum-Mechanics computation of materials properties by ab initio methods has become the foundation of an effective approach to materials design, discovery and characterization. This data driven approach to materials science currently presents the most promising path to the development of advanced technological materials that could solve or mitigate important social and economic challenges of the 21st century. In particular, the rapid proliferation of computational data on materials properties presents the possibility to complement and extend materials property databases where the experimental data is lacking and difficult to obtain. Enhanced repositories such as AFLOWLIB open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various properties. The practical realization of these opportunities depends almost exclusively on the the design of efficient algorithms for electronic structure simulations of realistic material systems beyond the limitations of the current standard theories. In this talk, I will review recent progress in theoretical and computational tools, and in particular, discuss the development and validation of novel functionals within Density Functional Theory and of local basis representations for effective ab-initio tight-binding schemes. Marco Buongiorno Nardelli is a pioneer in the development of computational platforms for theory/data/applications integration rooted in his profound and extensive expertise in the design of electronic structure codes and in his vision for sustainable and innovative software development for high-performance materials simulations. His research activities range from the design and discovery of novel materials for 21st century applications in renewable energy, environment, nano-electronics and devices, the development of advanced electronic structure theories and high-throughput techniques in

  20. A Phenomenographic Study of the Ways of Understanding Conditional and Repetition Structures in Computer Programming Languages

    Science.gov (United States)

    Bucks, Gregory Warren

    2010-01-01

    Computers have become an integral part of how engineers complete their work, allowing them to collect and analyze data, model potential solutions and aiding in production through automation and robotics. In addition, computers are essential elements of the products themselves, from tennis shoes to construction materials. An understanding of how…

  1. The Time of Materiality

    Directory of Open Access Journals (Sweden)

    Estrid Sørensen

    2007-01-01

    Full Text Available While time and space form a classic duality in social science, this article demonstrates a perspective on time, space and materiality as a core trinity. As a prominent figure in contemporary discussions on materiality in the social sciences Science and Technology Studies (STS emphasizes relational approaches. STS however lacks a clear relational definition of materiality and tends instead to focus on the agency of entities, on for instance material agency. The article suggests a relational definition of materiality and notes that this move implies turning the question of the time of materiality into an empirical question. It is argued that relational materiality must be studied spatially, and thus a spatial approach describing patterns of relations is presented. Based on field work in a primary school classroom and computer lab, three materials are analyzed: the blackboard, a bed-loft and an online 3D virtual environment. The empirical descriptions depict three different materialities, and it is shown how time is formed differently in each of them. Time, it is argued, is an emergent and characterizing aspect of materialities as spatial formations. URN: urn:nbn:de:0114-fqs070122

  2. Experimental study of termo-visco-elastic material behavior at low temperatures

    Czech Academy of Sciences Publication Activity Database

    Svoboda, Jaroslav; Pešek, Luděk; Fröhlich, Vladislav

    2007-01-01

    Roč. 1, č. 1 (2007), s. 281-288 ISSN 1802-680X. [Applied and Computational Mechanics 2007. Nečtiny, 05.11.2007 - 07.11.2007] R&D Projects: GA ČR GA101/05/2669 Institutional research plan: CEZ:AV0Z20760514 Keywords : static and dynamic characteristics, lifetime curves, limit lines Subject RIV: JJ - Other Materials

  3. Measurement of breast tissue composition with dual energy cone-beam computed tomography: A postmortem study

    Energy Technology Data Exchange (ETDEWEB)

    Ding Huanjun; Ducote, Justin L.; Molloi, Sabee [Department of Radiological Sciences, University of California, Irvine, California 92697 (United States)

    2013-06-15

    Purpose: To investigate the feasibility of a three-material compositional measurement of water, lipid, and protein content of breast tissue with dual kVp cone-beam computed tomography (CT) for diagnostic purposes. Methods: Simulations were performed on a flat panel-based computed tomography system with a dual kVp technique in order to guide the selection of experimental acquisition parameters. The expected errors induced by using the proposed calibration materials were also estimated by simulation. Twenty pairs of postmortem breast samples were imaged with a flat-panel based dual kVp cone-beam CT system, followed by image-based material decomposition using calibration data obtained from a three-material phantom consisting of water, vegetable oil, and polyoxymethylene plastic. The tissue samples were then chemically decomposed into their respective water, lipid, and protein contents after imaging to allow direct comparison with data from dual energy decomposition. Results: Guided by results from simulation, the beam energies for the dual kVp cone-beam CT system were selected to be 50 and 120 kVp with the mean glandular dose divided equally between each exposure. The simulation also suggested that the use of polyoxymethylene as the calibration material for the measurement of pure protein may introduce an error of -11.0%. However, the tissue decomposition experiments, which employed a calibration phantom made out of water, oil, and polyoxymethylene, exhibited strong correlation with data from the chemical analysis. The average root-mean-square percentage error for water, lipid, and protein contents was 3.58% as compared with chemical analysis. Conclusions: The results of this study suggest that the water, lipid, and protein contents can be accurately measured using dual kVp cone-beam CT. The tissue compositional information may improve the sensitivity and specificity for breast cancer diagnosis.

  4. Non-Determinism: An Abstract Concept in Computer Science Studies

    Science.gov (United States)

    Armoni, Michal; Gal-Ezer, Judith

    2007-01-01

    Non-determinism is one of the most important, yet abstract, recurring concepts of Computer Science. It plays an important role in Computer Science areas such as formal language theory, computability theory, distributed computing, and operating systems. We conducted a series of studies on the perception of non-determinism. In the current research,…

  5. Computer-Mediated Collaborative Learning

    Science.gov (United States)

    Beatty, Ken; Nunan, David

    2004-01-01

    The study reported here investigates collaborative learning at the computer. Ten pairs of students were presented with a series of comprehension questions about Mary Shelley's novel "Frankenstein or a Modern Prometheus" along with a CD-ROM, "Frankenstein Illuminated," containing the novel and a variety of source material. Five students worked with…

  6. TO STUDY THE ROLE OF ERGONOMICS IN THE MANAGEMENT OF COMPUTER VISION SYNDROME

    Directory of Open Access Journals (Sweden)

    Anshu

    2016-03-01

    Full Text Available INTRODUCTION Ergonomics is the science of designing the job equipment and workplace to fit the worker by obtaining a correct match between the human body, work related tasks and work tools. By applying the science of ergonomics we can reduce the difficulties faced by computer users. OBJECTIVES To evaluate the efficacy of tear substitutes and the role of ergonomics in the management of Computer Vision Syndrome. Development of counseling plan, initial treatment plan, prevent complications and educate the subjects about the disease process and to enhance public awareness. MATERIALS AND METHODS A minimum of 100 subjects were selected randomly irrespective of gender, place and nature of computer work & ethnic differences. The subjects were between age group of 10-60 years who had been using the computer for a minimum of 2 hours/day for atleast 5-6 days a week. The subjects underwent tests like Schirmer's, Test film breakup time (TBUT, Inter Blink Interval and Ocular surface staining. A Computer Vision score was taken out based on 5 symptoms each of which was given a score of 2. The symptoms included foreign body sensation, redness, eyestrain, blurring of vision and frequent change in refraction. The score of more than 6 was treated as Computer Vision syndrome and the subjects underwent synoptophore tests and refraction. RESULT In the present study where we had divided 100 subjects into 2 groups of 50 each and given tear substitutes only in one group and ergonomics was considered with tear substitutes in the other. We saw that there was more improvement after 4 weeks and 8 weeks in the group taking lubricants and ergonomics into consideration than lubricants alone. More improvement was seen in eyestrain and blurring (P0.05. CONCLUSION Advanced training in proper computer usage can decrease discomfort.

  7. Ontological and Epistemological Issues Regarding Climate Models and Computer Experiments

    Science.gov (United States)

    Vezer, M. A.

    2010-12-01

    Recent philosophical discussions (Parker 2009; Frigg and Reiss 2009; Winsberg, 2009; Morgon 2002, 2003, 2005; Gula 2002) about the ontology of computer simulation experiments and the epistemology of inferences drawn from them are of particular relevance to climate science as computer modeling and analysis are instrumental in understanding climatic systems. How do computer simulation experiments compare with traditional experiments? Is there an ontological difference between these two methods of inquiry? Are there epistemological considerations that result in one type of inference being more reliable than the other? What are the implications of these questions with respect to climate studies that rely on computer simulation analysis? In this paper, I examine these philosophical questions within the context of climate science, instantiating concerns in the philosophical literature with examples found in analysis of global climate change. I concentrate on Wendy Parker’s (2009) account of computer simulation studies, which offers a treatment of these and other questions relevant to investigations of climate change involving such modelling. Two theses at the center of Parker’s account will be the focus of this paper. The first is that computer simulation experiments ought to be regarded as straightforward material experiments; which is to say, there is no significant ontological difference between computer and traditional experimentation. Parker’s second thesis is that some of the emphasis on the epistemological importance of materiality has been misplaced. I examine both of these claims. First, I inquire as to whether viewing computer and traditional experiments as ontologically similar in the way she does implies that there is no proper distinction between abstract experiments (such as ‘thought experiments’ as well as computer experiments) and traditional ‘concrete’ ones. Second, I examine the notion of materiality (i.e., the material commonality between

  8. Nuclear material statistical accountancy system

    International Nuclear Information System (INIS)

    Argentest, F.; Casilli, T.; Franklin, M.

    1979-01-01

    The statistical accountancy system developed at JRC Ispra is refered as 'NUMSAS', ie Nuclear Material Statistical Accountancy System. The principal feature of NUMSAS is that in addition to an ordinary material balance calcultation, NUMSAS can calculate an estimate of the standard deviation of the measurement error accumulated in the material balance calculation. The purpose of the report is to describe in detail, the statistical model on wich the standard deviation calculation is based; the computational formula which is used by NUMSAS in calculating the standard deviation and the information about nuclear material measurements and the plant measurement system which are required as data for NUMSAS. The material balance records require processing and interpretation before the material balance calculation is begun. The material balance calculation is the last of four phases of data processing undertaken by NUMSAS. Each of these phases is implemented by a different computer program. The activities which are carried out in each phase can be summarised as follows; the pre-processing phase; the selection and up-date phase; the transformation phase, and the computation phase

  9. Density functional theory in materials science.

    Science.gov (United States)

    Neugebauer, Jörg; Hickel, Tilmann

    2013-09-01

    Materials science is a highly interdisciplinary field. It is devoted to the understanding of the relationship between (a) fundamental physical and chemical properties governing processes at the atomistic scale with (b) typically macroscopic properties required of materials in engineering applications. For many materials, this relationship is not only determined by chemical composition, but strongly governed by microstructure. The latter is a consequence of carefully selected process conditions (e.g., mechanical forming and annealing in metallurgy or epitaxial growth in semiconductor technology). A key task of computational materials science is to unravel the often hidden composition-structure-property relationships using computational techniques. The present paper does not aim to give a complete review of all aspects of materials science. Rather, we will present the key concepts underlying the computation of selected material properties and discuss the major classes of materials to which they are applied. Specifically, our focus will be on methods used to describe single or polycrystalline bulk materials of semiconductor, metal or ceramic form.

  10. Exploratory study of molten core material/concrete interactions, July 1975--March 1977

    International Nuclear Information System (INIS)

    Powers, D.A.; Dahlgren, D.A.; Muir, J.F.; Murfin, W.D.

    1978-02-01

    An experimental study of the interaction between high-temperature molten materials and structural concrete is described. The experimental efforts focused on the interaction of melts of reactor core materials weighing 12 to 200 kg at temperatures 1700 to 2800 0 C with calcareous and basaltic concrete representative of that found in existing light-water nuclear reactors. Observations concerning the rate and mode of melt penetration into concrete, the nature and generation rate of gases liberated during the interaction, and heat transfer from the melt to the concrete are described. Concrete erosion is shown to be primarily a melting process with little contribution from mechanical spallation. Water and carbon dioxide thermally released from the concrete are extensively reduced to hydrogen and carbon monoxide. Heat transfer from the melt to the concrete is shown to be dependent on gas generation rate and crucible geometry. Interpretation of results from the interaction experiments is supported by separate studies of the thermal decomposition of concretes, response of bulk concrete to intense heat fluxes (28 to 280 W/cm 2 ), and heat transfer from molten materials to decomposing solids. The experimental results are compared to assumptions made in previous analytic studies of core meltdown accidents in light-water nuclear reactors. A preliminary computer code, INTER, which models and extrapolates results of the experimental program is described. The code allows estimation of the effect of physical parameters on the nature of the melt/concrete interaction

  11. Identifying Structure-Property Relationships Through DREAM.3D Representative Volume Elements and DAMASK Crystal Plasticity Simulations: An Integrated Computational Materials Engineering Approach

    Science.gov (United States)

    Diehl, Martin; Groeber, Michael; Haase, Christian; Molodov, Dmitri A.; Roters, Franz; Raabe, Dierk

    2017-05-01

    Predicting, understanding, and controlling the mechanical behavior is the most important task when designing structural materials. Modern alloy systems—in which multiple deformation mechanisms, phases, and defects are introduced to overcome the inverse strength-ductility relationship—give raise to multiple possibilities for modifying the deformation behavior, rendering traditional, exclusively experimentally-based alloy development workflows inappropriate. For fast and efficient alloy design, it is therefore desirable to predict the mechanical performance of candidate alloys by simulation studies to replace time- and resource-consuming mechanical tests. Simulation tools suitable for this task need to correctly predict the mechanical behavior in dependence of alloy composition, microstructure, texture, phase fractions, and processing history. Here, an integrated computational materials engineering approach based on the open source software packages DREAM.3D and DAMASK (Düsseldorf Advanced Materials Simulation Kit) that enables such virtual material development is presented. More specific, our approach consists of the following three steps: (1) acquire statistical quantities that describe a microstructure, (2) build a representative volume element based on these quantities employing DREAM.3D, and (3) evaluate the representative volume using a predictive crystal plasticity material model provided by DAMASK. Exemplarily, these steps are here conducted for a high-manganese steel.

  12. A Blended Approach to Learning: Added Value and Lessons Learnt from Students' Use of Computer-Based Materials for Neurological Analysis

    Science.gov (United States)

    Davies, Alison; Ramsay, Jill; Lindfield, Helen; Couperthwaite, John

    2005-01-01

    This paper examines BSc Physiotherapy students' experiences of developing their neurological observational and analytical skills using a blend of traditional classroom activities and computer-based materials at the University of Birmingham. New teaching and learning resources were developed and supported in the School of Health Sciences using Web…

  13. Benchmark study of some thermal and structural computer codes for nuclear shipping casks

    International Nuclear Information System (INIS)

    Ikushima, Takeshi; Kanae, Yoshioki; Shimada, Hirohisa; Shimoda, Atsumu; Halliquist, J.O.

    1984-01-01

    There are many computer codes which could be applied to the design and analysis of nuclear material shipping casks. One of problems which the designer of shipping cask faces is the decision regarding the choice of the computer codes to be used. For this situation, the thermal and structural benchmark tests for nuclear shipping casks are carried out to clarify adequacy of the calculation results. The calculation results are compared with the experimental ones. This report describes the results and discussion of the benchmark test. (author)

  14. Laser powder bed fusion additive manufacturing of metals; physics, computational, and materials challenges

    Science.gov (United States)

    King, W. E.; Anderson, A. T.; Ferencz, R. M.; Hodge, N. E.; Kamath, C.; Khairallah, S. A.; Rubenchik, A. M.

    2015-12-01

    The production of metal parts via laser powder bed fusion additive manufacturing is growing exponentially. However, the transition of this technology from production of prototypes to production of critical parts is hindered by a lack of confidence in the quality of the part. Confidence can be established via a fundamental understanding of the physics of the process. It is generally accepted that this understanding will be increasingly achieved through modeling and simulation. However, there are significant physics, computational, and materials challenges stemming from the broad range of length and time scales and temperature ranges associated with the process. In this paper, we review the current state of the art and describe the challenges that need to be met to achieve the desired fundamental understanding of the physics of the process.

  15. Laser powder bed fusion additive manufacturing of metals; physics, computational, and materials challenges

    Energy Technology Data Exchange (ETDEWEB)

    King, W. E., E-mail: weking@llnl.gov [Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550 (United States); Anderson, A. T.; Ferencz, R. M.; Hodge, N. E.; Khairallah, S. A. [Engineering Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550 (United States); Kamath, C. [Computation Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550 (United States); Rubenchik, A. M. [NIF and Photon Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550 (United States)

    2015-12-15

    The production of metal parts via laser powder bed fusion additive manufacturing is growing exponentially. However, the transition of this technology from production of prototypes to production of critical parts is hindered by a lack of confidence in the quality of the part. Confidence can be established via a fundamental understanding of the physics of the process. It is generally accepted that this understanding will be increasingly achieved through modeling and simulation. However, there are significant physics, computational, and materials challenges stemming from the broad range of length and time scales and temperature ranges associated with the process. In this paper, we review the current state of the art and describe the challenges that need to be met to achieve the desired fundamental understanding of the physics of the process.

  16. Laser powder bed fusion additive manufacturing of metals; physics, computational, and materials challenges

    International Nuclear Information System (INIS)

    King, W. E.; Anderson, A. T.; Ferencz, R. M.; Hodge, N. E.; Khairallah, S. A.; Kamath, C.; Rubenchik, A. M.

    2015-01-01

    The production of metal parts via laser powder bed fusion additive manufacturing is growing exponentially. However, the transition of this technology from production of prototypes to production of critical parts is hindered by a lack of confidence in the quality of the part. Confidence can be established via a fundamental understanding of the physics of the process. It is generally accepted that this understanding will be increasingly achieved through modeling and simulation. However, there are significant physics, computational, and materials challenges stemming from the broad range of length and time scales and temperature ranges associated with the process. In this paper, we review the current state of the art and describe the challenges that need to be met to achieve the desired fundamental understanding of the physics of the process

  17. Genetic Homogenization of Composite Materials

    Directory of Open Access Journals (Sweden)

    P. Tobola

    2009-04-01

    Full Text Available The paper is focused on numerical studies of electromagnetic properties of composite materials used for the construction of small airplanes. Discussions concentrate on the genetic homogenization of composite layers and composite layers with a slot. The homogenization is aimed to reduce CPU-time demands of EMC computational models of electrically large airplanes. First, a methodology of creating a 3-dimensional numerical model of a composite material in CST Microwave Studio is proposed focusing on a sufficient accuracy of the model. Second, a proper implementation of a genetic optimization in Matlab is discussed. Third, an association of the optimization script and a simplified 2-dimensional model of the homogeneous equivalent model in Comsol Multiphysics is proposed considering EMC issues. Results of computations are experimentally verified.

  18. Design of a study of Systems Analysis for Material Control and Accountancy Technology (SAMCAT)

    International Nuclear Information System (INIS)

    Persiani, P.J.; Rothman, A.B.; Bucher, R.G.; Daly, T.A.; Cha, B.C.; Trevorrow, L.E.; Seefeldt, W.B.; Stewart, W.E.

    1987-01-01

    The Systems Analysis for Material Control and Accountancy Technology (SAMCAT) is a program to develop an interactive computer-based management system for decision support in evaluating Material Control and Accountancy (MCandA) upgrades and for validating the MCandA aspects of the Master Safeguards and Security Agreements (MSSA) effectiveness. This paper briefly reviews SAMCAT and presents the status of current activities, with primary focus on the design of a pilot study that has been planned for the near-term development program. The objective of the pilot study is to aid in the development and testing of assessment technologies by utilizing data and information from recent upgrades in MCandA measurements at several of the measurement locations that were important contributors to the uncertainty of the inventory differences (IDs) for a specific material balance area (MBA). The FB-Line MBA in the plutonium production cycle through Savannah River was recommended as a candidate MBA for the study. Attributes considered as selection criteria of key measurement locations for MCandA upgrades, importance rankings of the measurement locations, modeling approaches in evaluating the effectiveness of upgrades at given locations, and the data requirements to support the pilot study are presented. Applications of the near-term pilot study to the overall SAMCAT development program are also presented. 2 refs., 3 figs., 1 tab

  19. Error Mitigation in Computational Design of Sustainable Energy Materials

    DEFF Research Database (Denmark)

    Christensen, Rune

    by individual C=O bonds. Energy corrections applied to C=O bonds significantly reduce systematic errors and can be extended to adsorbates. A similar study is performed for intermediates in the oxygen evolution and oxygen reduction reactions. An identified systematic error on peroxide bonds is found to also...... be present in the OOH* adsorbate. However, the systematic error will almost be canceled by inclusion of van der Waals energy. The energy difference between key adsorbates is thus similar to that previously found. Finally, a method is developed for error estimation in computationally inexpensive neural...

  20. Computational Screening of Materials for Water Splitting Applications

    DEFF Research Database (Denmark)

    Castelli, Ivano Eligio

    Design new materials for energy production in a photoelectrochemical cell, where water is split into hydrogen and oxygen by solar light, is one possible solution to the problem of increasing energy demand and storage. A screening procedure based on ab-initio density functional theory calculations...... Project database, which is based on the experimental ICSD database, and the bandgaps were calculated with focus on finding materials with potential as light harvesters. 24 materials have been proposed for the one-photon water splitting and 23 for the two-photon mechanism. Another method to obtain energy...... from Sun is using a photovoltaic cell that converts solar light into electricity. The absorption spectra of 70 experimentally known compounds, that are expected to be useful for light-to-electricity generation, have been calculated. 17 materials have been predicted to be promising for a single...

  1. 2D Dirac electrons in 3D materials

    NARCIS (Netherlands)

    Ramankutty, S.V.

    2018-01-01

    Quantum materials pack the spooky properties of quantum mechanics into real-life materials you can make, pick up with tweezers and study in the lab. Those of interest to us show special electronic properties of great fundamental interest and have applications potential for future computer and

  2. Computational and Experimental Study of Energetic Materials in a Counterflow Microgravity Environment

    Science.gov (United States)

    Takahashi, Fumiaki (Technical Monitor); Urban, David (Technical Monitor); Smooke, M. D.; Parr, T. P.; Hanson-Parr, D. M.; Yetter, R. A.; Risha, G.

    2004-01-01

    thermal wave penetration into the liquid, these experiments were found feasible, but not used for obtaining quantitative data. Microgravity experiments are needed to eliminate the dripping and boiling phenomena of these systems at normal gravity. Microgravity tests in the NASA Glenn 2.2 second drop tower were performed (1) to demonstrate the feasibility of performing propellant experiments using the NASA Glenn microgravity facilities, (2) to develop the operational procedures for safe handing of the energetic materials and disposal of their toxic combustion by-products and (3) to obtain initial measurements of the AP burning rate and flame structure under microgravity conditions. Experiments were conducted on the CH4/AP system previously studied at normal gravity using a modified design of the counterflow burner and a NASA Glenn Pig Rig, i.e., one of the existing drop rigs for general-purpose usage. In these experiments, the AP burning rate was measured directly with a linear variable differential transducer (LVDT) and video imaging of the flame structure was recorded ignition was achieved by hot wires stretched across the AP surfaces. Initial drop tower combustion data show that with the same burner separation distance and flow conditions of the normal gravity experiments, the AP burning rate is approximately a factor of two lower. This difference is likely a result of radiation effects, but further tests with longer test times need to be conducted to verify that steady state conditions were achieved under microgravity conditions.

  3. COMPUTATIONAL SCIENCE CENTER

    Energy Technology Data Exchange (ETDEWEB)

    DAVENPORT, J.

    2005-11-01

    The Brookhaven Computational Science Center brings together researchers in biology, chemistry, physics, and medicine with applied mathematicians and computer scientists to exploit the remarkable opportunities for scientific discovery which have been enabled by modern computers. These opportunities are especially great in computational biology and nanoscience, but extend throughout science and technology and include, for example, nuclear and high energy physics, astrophysics, materials and chemical science, sustainable energy, environment, and homeland security. To achieve our goals we have established a close alliance with applied mathematicians and computer scientists at Stony Brook and Columbia Universities.

  4. Computational and experimental study of nanoporous membranes for water desalination and decontamination.

    Energy Technology Data Exchange (ETDEWEB)

    Hickner, Michael A. (Penn State University, University Park, PA); Chinn, Douglas Alan (Sandia National Laboratories, Albuquerque, NM); Adalsteinsson, Helgi; Long, Kevin R. (Texas Tech University, Lubbock, TX); Kent, Michael Stuart (Sandia National Laboratories, Albuquerque, NM); Debusschere, Bert J.; Zendejas, Frank J.; Tran, Huu M.; Najm, Habib N.; Simmons, Blake Alexander

    2008-11-01

    Fundamentals of ion transport in nanopores were studied through a joint experimental and computational effort. The study evaluated both nanoporous polymer membranes and track-etched nanoporous polycarbonate membranes. The track-etched membranes provide a geometrically well characterized platform, while the polymer membranes are more closely related to ion exchange systems currently deployed in RO and ED applications. The experimental effort explored transport properties of the different membrane materials. Poly(aniline) membranes showed that flux could be controlled by templating with molecules of defined size. Track-etched polycarbonate membranes were modified using oxygen plasma treatments, UV-ozone exposure, and UV-ozone with thermal grafting, providing an avenue to functionalized membranes, increased wettability, and improved surface characteristic lifetimes. The modeling effort resulted in a novel multiphysics multiscale simulation model for field-driven transport in nanopores. This model was applied to a parametric study of the effects of pore charge and field strength on ion transport and charge exclusion in a nanopore representative of a track-etched polycarbonate membrane. The goal of this research was to uncover the factors that control the flux of ions through a nanoporous material and to develop tools and capabilities for further studies. Continuation studies will build toward more specific applications, such as polymers with attached sulfonate groups, and complex modeling methods and geometries.

  5. Safeguards for special nuclear materials

    International Nuclear Information System (INIS)

    Carlson, R.L.

    1979-12-01

    Safeguards, accountability, and nuclear materials are defined. The accuracy of measuring nuclear materials is discussed. The use of computers in nuclear materials accounting is described. Measures taken to physically protect nuclear materials are described

  6. The Use of Computer-Assisted Home Exercises to Preserve Physical Function after a Vestibular Rehabilitation Program: A Randomized Controlled Study

    DEFF Research Database (Denmark)

    Brandt, Michael Smærup; Læssøe, Uffe; Grönvall, Erik

    2016-01-01

    . Materials and Methods. Single-blind, randomized, controlled follow-up study. Fifty-seven elderly patients with chronic dizziness were randomly assigned to a computer-assisted home exercise program or to home exercises as described in printed instructions and followed for tree month after discharge from......, and quality of life three months following discharge from hospital. In this specific setup, no greater effect was found by introducing a computer-assisted training program, when compared to standard home training guided by printed instructions. This trial is registered with NCT01344408.......Objective. The purpose of this study was to evaluate whether elderly patients with vestibular dysfunction are able to preserve physical functional level, reduction in dizziness, and the patient's quality of life when assistive computer technology is used in comparison with printed instructions...

  7. Positron range in tissue-equivalent materials: experimental microPET studies

    Science.gov (United States)

    Alva-Sánchez, H.; Quintana-Bautista, C.; Martínez-Dávalos, A.; Ávila-Rodríguez, M. A.; Rodríguez-Villafuerte, M.

    2016-09-01

    In this work an experimental investigation was carried out to study the effect that positron range has over positron emission tomography (PET) scans through measurements of the line spread function (LSF) in tissue-equivalent materials. Line-sources consisted of thin capillary tubes filled with 18F, 13N or 68Ga water-solution inserted along the axis of symmetry of cylindrical phantoms constructed with the tissue-equivalent materials: lung (inhale and exhale), adipose tissue, solid water, trabecular and cortical bone. PET scans were performed with a commercial small-animal PET scanner and image reconstruction was carried out with filtered-backprojection. Line-source distributions were analyzed using radial profiles taken on axial slices from which the spatial resolution was determined through the full-width at half-maximum, tenth-maximum, twentieth-maximum and fiftieth-maximum. A double-Gaussian model of the LSFs was used to fit experimental data which can be incorporated into iterative reconstruction methods. In addition, the maximum activity concentration in the line-sources was determined from reconstructed images and compared to the known values for each case. The experimental data indicates that positron range in different materials has a strong effect on both spatial resolution and activity concentration quantification in PET scans. Consequently, extra care should be taken when computing standard-uptake values in PET scans, in particular when the radiopharmaceutical is taken up by different tissues in the body, and more even so with high-energy positron emitters.

  8. Writing Apprehension, Computer Anxiety and Telecomputing: A Pilot Study.

    Science.gov (United States)

    Harris, Judith; Grandgenett, Neal

    1992-01-01

    A study measured graduate students' writing apprehension and computer anxiety levels before and after using electronic mail, computer conferencing, and remote database searching facilities during an educational technology course. Results indicted postcourse computer anxiety levels significantly related to usage statistics. Precourse writing…

  9. Validity and Reliability of Orthodontic Loops between Mechanical Testing and Computer Simulation: An Finite Element Method Study

    Directory of Open Access Journals (Sweden)

    Gaurav Sepolia

    2014-01-01

    Full Text Available The magnitude and direction of orthodontic force is one of the essential concerns of orthodontic tooth movements. Excessive force may cause root resorption and mobility of the tooth, whereas low force level may results in prolonged treatment. The addition of loops allows the clinician to more accurately achieve the desired results. Aims and objectives: The purpose of the study was to evaluate the validity and reliability of orthodontic loops between mechanical testing and computer simulation. Materials and methods: Different types of loops were taken and divided into four groups: The Teardrop loop, Opus loop, L loop and T loop. These were artificially activated for multiple lengths and studied using the FEM. Results: The Teardrop loop showed the highest force level, and there is no significant difference between mechanical testing and computer simulation.

  10. Learning Disabilities and the Auditory and Visual Matching Computer Program

    Science.gov (United States)

    Tormanen, Minna R. K.; Takala, Marjatta; Sajaniemi, Nina

    2008-01-01

    This study examined whether audiovisual computer training without linguistic material had a remedial effect on different learning disabilities, like dyslexia and ADD (Attention Deficit Disorder). This study applied a pre-test-intervention-post-test design with students (N = 62) between the ages of 7 and 19. The computer training lasted eight weeks…

  11. Integrating user studies into computer graphics-related courses.

    Science.gov (United States)

    Santos, B S; Dias, P; Silva, S; Ferreira, C; Madeira, J

    2011-01-01

    This paper presents computer graphics. Computer graphics and visualization are essentially about producing images for a target audience, be it the millions watching a new CG-animated movie or the small group of researchers trying to gain insight into the large amount of numerical data resulting from a scientific experiment. To ascertain the final images' effectiveness for their intended audience or the designed visualizations' accuracy and expressiveness, formal user studies are often essential. In human-computer interaction (HCI), such user studies play a similar fundamental role in evaluating the usability and applicability of interaction methods and metaphors for the various devices and software systems we use.

  12. Computational studies of physical properties of Nb-Si based alloys

    Energy Technology Data Exchange (ETDEWEB)

    Ouyang, Lizhi [Middle Tennessee State Univ., Murfreesboro, TN (United States)

    2015-04-16

    The overall goal is to provide physical properties data supplementing experiments for thermodynamic modeling and other simulations such as phase filed simulation for microstructure and continuum simulations for mechanical properties. These predictive computational modeling and simulations may yield insights that can be used to guide materials design, processing, and manufacture. Ultimately, they may lead to usable Nb-Si based alloy which could play an important role in current plight towards greener energy. The main objectives of the proposed projects are: (1) developing a first principles method based supercell approach for calculating thermodynamic and mechanic properties of ordered crystals and disordered lattices including solid solution; (2) application of the supercell approach to Nb-Si base alloy to compute physical properties data that can be used for thermodynamic modeling and other simulations to guide the optimal design of Nb-Si based alloy.

  13. Exact Dispersion Study of an Asymmetric Thin Planar Slab Dielectric Waveguide without Computing {d^2}β/{d{k^2}} Numerically

    Science.gov (United States)

    Raghuwanshi, Sanjeev Kumar; Palodiya, Vikram

    2017-08-01

    Waveguide dispersion can be tailored but not the material dispersion. Hence, the total dispersion can be shifted at any desired band by adjusting the waveguide dispersion. Waveguide dispersion is proportional to {d^2}β/d{k^2} and need to be computed numerically. In this paper, we have tried to compute analytical expression for {d^2}β/d{k^2} in terms of {d^2}β/d{k^2} accurately with numerical technique, ≈ 10^{-5} decimal point. This constraint sometimes generates the error in calculation of waveguide dispersion. To formulate the problem we will use the graphical method. Our study reveals that we can compute the waveguide dispersion enough accurately for various modes by knowing - β only.

  14. Recent Progress in First-Principles Methods for Computing the Electronic Structure of Correlated Materials

    Directory of Open Access Journals (Sweden)

    Fredrik Nilsson

    2018-03-01

    Full Text Available Substantial progress has been achieved in the last couple of decades in computing the electronic structure of correlated materials from first principles. This progress has been driven by parallel development in theory and numerical algorithms. Theoretical development in combining ab initio approaches and many-body methods is particularly promising. A crucial role is also played by a systematic method for deriving a low-energy model, which bridges the gap between real and model systems. In this article, an overview is given tracing the development from the LDA+U to the latest progress in combining the G W method and (extended dynamical mean-field theory ( G W +EDMFT. The emphasis is on conceptual and theoretical aspects rather than technical ones.

  15. Thermochemical data for reactor materials

    International Nuclear Information System (INIS)

    Ronchi, C.; Turrini, F.

    1990-01-01

    This report describes a computer database of thermochemical properties of nuclear reactor materials to be used for source term calculations in reactor accident codes. In the first part, the structure and the content of the computer file is described. In the second part a set of thermochemical data is presented pertaining to chemical reactions occurring during severe nuclear reactor accidents and involving fuel (uranium dioxide), fission products and structural materials. These data are complementary to those collected in the databook recently published by Cordfunke and Potter after a study supported by the Commission of the European Communities. The present data were collected from review articles and databanks and follow a discussion on the uncertainties and errors involved in the calculation of complex chemical equilibria in the extrapolated temperature range

  16. Open-Source Software in Computational Research: A Case Study

    Directory of Open Access Journals (Sweden)

    Sreekanth Pannala

    2008-04-01

    Full Text Available A case study of open-source (OS development of the computational research software MFIX, used for multiphase computational fluid dynamics simulations, is presented here. The verification and validation steps required for constructing modern computational software and the advantages of OS development in those steps are discussed. The infrastructure used for enabling the OS development of MFIX is described. The impact of OS development on computational research and education in gas-solids flow, as well as the dissemination of information to other areas such as geophysical and volcanology research, is demonstrated. This study shows that the advantages of OS development were realized in the case of MFIX: verification by many users, which enhances software quality; the use of software as a means for accumulating and exchanging information; the facilitation of peer review of the results of computational research.

  17. Case Studies in Library Computer Systems.

    Science.gov (United States)

    Palmer, Richard Phillips

    Twenty descriptive case studies of computer applications in a variety of libraries are presented in this book. Computerized circulation, serial and acquisition systems in public, high school, college, university and business libraries are included. Each of the studies discusses: 1) the environment in which the system operates, 2) the objectives of…

  18. Hispanic women overcoming deterrents to computer science: A phenomenological study

    Science.gov (United States)

    Herling, Lourdes

    The products of computer science are important to all aspects of society and are tools in the solution of the world's problems. It is, therefore, troubling that the United States faces a shortage in qualified graduates in computer science. The number of women and minorities in computer science is significantly lower than the percentage of the U.S. population which they represent. The overall enrollment in computer science programs has continued to decline with the enrollment of women declining at a higher rate than that of men. This study addressed three aspects of underrepresentation about which there has been little previous research: addressing computing disciplines specifically rather than embedding them within the STEM disciplines, what attracts women and minorities to computer science, and addressing the issues of race/ethnicity and gender in conjunction rather than in isolation. Since women of underrepresented ethnicities are more severely underrepresented than women in general, it is important to consider whether race and ethnicity play a role in addition to gender as has been suggested by previous research. Therefore, this study examined what attracted Hispanic women to computer science specifically. The study determines whether being subjected to multiple marginalizations---female and Hispanic---played a role in the experiences of Hispanic women currently in computer science. The study found five emergent themes within the experiences of Hispanic women in computer science. Encouragement and role models strongly influenced not only the participants' choice to major in the field, but to persist as well. Most of the participants experienced a negative atmosphere and feelings of not fitting in while in college and industry. The interdisciplinary nature of computer science was the most common aspect that attracted the participants to computer science. The aptitudes participants commonly believed are needed for success in computer science are the Twenty

  19. Computer processing of dynamic scintigraphic studies

    International Nuclear Information System (INIS)

    Ullmann, V.

    1985-01-01

    The methods are discussed of the computer processing of dynamic scintigraphic studies which were developed, studied or implemented by the authors within research task no. 30-02-03 in nuclear medicine within the five year plan 1981 to 85. This was mainly the method of computer processing radionuclide angiography, phase radioventriculography, regional lung ventilation, dynamic sequential scintigraphy of kidneys and radionuclide uroflowmetry. The problems are discussed of the automatic definition of fields of interest, the methodology of absolute volumes of the heart chamber in radionuclide cardiology, the design and uses are described of the multipurpose dynamic phantom of heart activity for radionuclide angiocardiography and ventriculography developed within the said research task. All methods are documented with many figures showing typical clinical (normal and pathological) and phantom measurements. (V.U.)

  20. [A computer-aided image diagnosis and study system].

    Science.gov (United States)

    Li, Zhangyong; Xie, Zhengxiang

    2004-08-01

    The revolution in information processing, particularly the digitizing of medicine, has changed the medical study, work and management. This paper reports a method to design a system for computer-aided image diagnosis and study. Combined with some good idea of graph-text system and picture archives communicate system (PACS), the system was realized and used for "prescription through computer", "managing images" and "reading images under computer and helping the diagnosis". Also typical examples were constructed in a database and used to teach the beginners. The system was developed by the visual developing tools based on object oriented programming (OOP) and was carried into operation on the Windows 9X platform. The system possesses friendly man-machine interface.

  1. Digital Materialisms: Frameworks for Digital Media Studies

    OpenAIRE

    Casemajor, Nathalie

    2015-01-01

    Since the 1980s, digital materialism has received increasing interest in the field of media studies. Materialism as a theoretical paradigm assumes that all things in the world are tied to physical processes and matter. Yet within digital media studies, the understanding of what should be the core object of a materialist analysis is debated. This paper proposes to untangle some of the principal theoretical propositions that compose the field of digital materialism. It outlines six frameworks t...

  2. Studi Perbandingan Layanan Cloud Computing

    Directory of Open Access Journals (Sweden)

    Afdhal Afdhal

    2014-03-01

    Full Text Available In the past few years, cloud computing has became a dominant topic in the IT area. Cloud computing offers hardware, infrastructure, platform and applications without requiring end-users knowledge of the physical location and the configuration of providers who deliver the services. It has been a good solution to increase reliability, reduce computing cost, and make opportunities to IT industries to get more advantages. The purpose of this article is to present a better understanding of cloud delivery service, correlation and inter-dependency. This article compares and contrasts the different levels of delivery services and the development models, identify issues, and future directions on cloud computing. The end-users comprehension of cloud computing delivery service classification will equip them with knowledge to determine and decide which business model that will be chosen and adopted securely and comfortably. The last part of this article provides several recommendations for cloud computing service providers and end-users.

  3. GPGPU-based explicit finite element computations for applications in biomechanics: the performance of material models, element technologies, and hardware generations.

    Science.gov (United States)

    Strbac, V; Pierce, D M; Vander Sloten, J; Famaey, N

    2017-12-01

    Finite element (FE) simulations are increasingly valuable in assessing and improving the performance of biomedical devices and procedures. Due to high computational demands such simulations may become difficult or even infeasible, especially when considering nearly incompressible and anisotropic material models prevalent in analyses of soft tissues. Implementations of GPGPU-based explicit FEs predominantly cover isotropic materials, e.g. the neo-Hookean model. To elucidate the computational expense of anisotropic materials, we implement the Gasser-Ogden-Holzapfel dispersed, fiber-reinforced model and compare solution times against the neo-Hookean model. Implementations of GPGPU-based explicit FEs conventionally rely on single-point (under) integration. To elucidate the expense of full and selective-reduced integration (more reliable) we implement both and compare corresponding solution times against those generated using underintegration. To better understand the advancement of hardware, we compare results generated using representative Nvidia GPGPUs from three recent generations: Fermi (C2075), Kepler (K20c), and Maxwell (GTX980). We explore scaling by solving the same boundary value problem (an extension-inflation test on a segment of human aorta) with progressively larger FE meshes. Our results demonstrate substantial improvements in simulation speeds relative to two benchmark FE codes (up to 300[Formula: see text] while maintaining accuracy), and thus open many avenues to novel applications in biomechanics and medicine.

  4. Experimental and Computational Techniques in Soft Condensed Matter Physics

    Science.gov (United States)

    Olafsen, Jeffrey

    2010-09-01

    1. Microscopy of soft materials Eric R. Weeks; 2. Computational methods to study jammed Systems Carl F. Schrek and Corey S. O'Hern; 3. Soft random solids: particulate gels, compressed emulsions and hybrid materials Anthony D. Dinsmore; 4. Langmuir monolayers Michael Dennin; 5. Computer modeling of granular rheology Leonardo E. Silbert; 6. Rheological and microrheological measurements of soft condensed matter John R. de Bruyn and Felix K. Oppong; 7. Particle-based measurement techniques for soft matter Nicholas T. Ouellette; 8. Cellular automata models of granular flow G. William Baxter; 9. Photoelastic materials Brian Utter; 10. Image acquisition and analysis in soft condensed matter Jeffrey S. Olafsen; 11. Structure and patterns in bacterial colonies Nicholas C. Darnton.

  5. Applicability of a geometrical model coupled to computed tomography to characterize the transport properties of porous materials: comparison with through diffusion experiments

    International Nuclear Information System (INIS)

    Chagneau, Aurelie; Claret, Francis; Made, Benoit; Tuckermann, Juergen; Enzmann, Frieder; Schaefer, Thorsten

    2012-01-01

    Document available in extended abstract form only. The main objective of the present study is to characterize the evolution of diffusion properties of porous materials as influenced by porosity changes. When under geochemical perturbation, the rocks porosity evolves with dissolution/precipitation processes. The impact of changes in porosity on the diffusion phenomena are implemented in most geochemical models using Archie's law: D e /D 0 = ε m where D e and D 0 are the effective diffusivity and the diffusivity of the element in water in m 2 s -1 , respectively, e is the overall porosity and m is the cementation factor. The factor m is a function of pores geometry and compaction. Depending on the rock considered, its value ranges from 1 to 3. Moreover, as the porosity decreases the connectivity of pores changes. At low overall porosity, the effective porosity is the determining parameter affecting effective diffusivity. Therefore, the Archie's law needs to be modified to accurately predict geochemical migration of pollutants such as radio-elements in a dynamic system. Our experimental approach is divided in two complementary parts: (i) diffusion experiments conducted in hot-laboratory using radiotracers and (ii) time-dependant monitoring of porosity evolution in three dimensions using computed tomography (CT). For the two approaches, simplified systems are used to define the co-evolution of porosity and diffusivity using a minimum number of parameters, in order to optimize the understanding of the basics and determining processes. For this purpose, three materials are used in diffusion columns: (i) rods of porous ceramic, (ii) artificial silica beads of different particle sizes (SiLi R ) and (iii) purified sea sand (Merck R ). The precipitation of simple salts, celestite (SrSO 4 ) and strontianite (SrCO 3 ), is forced in the porous material once placed in diffusion columns. Celestite and strontianite were chosen for their fast precipitation kinetics, and because

  6. Effects of calibration methods on quantitative material decomposition in photon-counting spectral computed tomography using a maximum a posteriori estimator.

    Science.gov (United States)

    Curtis, Tyler E; Roeder, Ryan K

    2017-10-01

    Advances in photon-counting detectors have enabled quantitative material decomposition using multi-energy or spectral computed tomography (CT). Supervised methods for material decomposition utilize an estimated attenuation for each material of interest at each photon energy level, which must be calibrated based upon calculated or measured values for known compositions. Measurements using a calibration phantom can advantageously account for system-specific noise, but the effect of calibration methods on the material basis matrix and subsequent quantitative material decomposition has not been experimentally investigated. Therefore, the objective of this study was to investigate the influence of the range and number of contrast agent concentrations within a modular calibration phantom on the accuracy of quantitative material decomposition in the image domain. Gadolinium was chosen as a model contrast agent in imaging phantoms, which also contained bone tissue and water as negative controls. The maximum gadolinium concentration (30, 60, and 90 mM) and total number of concentrations (2, 4, and 7) were independently varied to systematically investigate effects of the material basis matrix and scaling factor calibration on the quantitative (root mean squared error, RMSE) and spatial (sensitivity and specificity) accuracy of material decomposition. Images of calibration and sample phantoms were acquired using a commercially available photon-counting spectral micro-CT system with five energy bins selected to normalize photon counts and leverage the contrast agent k-edge. Material decomposition of gadolinium, calcium, and water was performed for each calibration method using a maximum a posteriori estimator. Both the quantitative and spatial accuracy of material decomposition were most improved by using an increased maximum gadolinium concentration (range) in the basis matrix calibration; the effects of using a greater number of concentrations were relatively small in

  7. Electrostatic Levitation for Studies of Additive Manufactured Materials

    Science.gov (United States)

    SanSoucie, Michael P.; Rogers, Jan R.; Tramel, Terri

    2014-01-01

    The electrostatic levitation (ESL) laboratory at NASA's Marshall Space Flight Center is a unique facility for investigators studying high temperature materials. The laboratory boasts two levitators in which samples can be levitated, heated, melted, undercooled, and resolidified. Electrostatic levitation minimizes gravitational effects and allows materials to be studied without contact with a container or instrumentation. The lab also has a high temperature emissivity measurement system, which provides normal spectral and normal total emissivity measurements at use temperature. The ESL lab has been instrumental in many pioneering materials investigations of thermophysical properties, e.g., creep measurements, solidification, triggered nucleation, and emissivity at high temperatures. Research in the ESL lab has already led to the development of advanced high temperature materials for aerospace applications, coatings for rocket nozzles, improved medical and industrial optics, metallic glasses, ablatives for reentry vehicles, and materials with memory. Modeling of additive manufacturing materials processing is necessary for the study of their resulting materials properties. In addition, the modeling of the selective laser melting processes and its materials property predictions are also underway. Unfortunately, there is very little data for the properties of these materials, especially of the materials in the liquid state. Some method to measure thermophysical properties of additive manufacturing materials is necessary. The ESL lab is ideal for these studies. The lab can provide surface tension and viscosity of molten materials, density measurements, emissivity measurements, and even creep strength measurements. The ESL lab can also determine melting temperature, surface temperatures, and phase transition temperatures of additive manufactured materials. This presentation will provide background on the ESL lab and its capabilities, provide an approach to using the ESL

  8. Case studies in intelligent computing achievements and trends

    CERN Document Server

    Issac, Biju

    2014-01-01

    Although the field of intelligent systems has grown rapidly in recent years, there has been a need for a book that supplies a timely and accessible understanding of this important technology. Filling this need, Case Studies in Intelligent Computing: Achievements and Trends provides an up-to-date introduction to intelligent systems.This edited book captures the state of the art in intelligent computing research through case studies that examine recent developments, developmental tools, programming, and approaches related to artificial intelligence (AI). The case studies illustrate successful ma

  9. Organic materials for second harmonic generation. Final report

    International Nuclear Information System (INIS)

    Twieg, R.J.

    1985-01-01

    Materials were chosen by screening the Cambridge Crystallographic Index for new noncentrosymmetric crystalline compounds, by screening commercially available materials or by synthesis of unique new substances. Measurements were then made on the powder form of these materials. Langmuir-Blodgett films were deposited and studied. In addition to the above studies, a computer program was developed to calculate (hyper) polarizabilities of organic molecules and thus aid in the selection of materials for testing. The nonlinear molecules have been divided into three classes according to absorption cutoff: 400 to 500 nm, 300 to 400 nm, and 200 to 300 nm. 108 refs., 7 tabs

  10. Organic materials for second harmonic generation. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Twieg, R.J. (comp.)

    1985-03-31

    Materials were chosen by screening the Cambridge Crystallographic Index for new noncentrosymmetric crystalline compounds, by screening commercially available materials or by synthesis of unique new substances. Measurements were then made on the powder form of these materials. Langmuir-Blodgett films were deposited and studied. In addition to the above studies, a computer program was developed to calculate (hyper) polarizabilities of organic molecules and thus aid in the selection of materials for testing. The nonlinear molecules have been divided into three classes according to absorption cutoff: 400 to 500 nm, 300 to 400 nm, and 200 to 300 nm. 108 refs., 7 tabs. (WRF)

  11. Computer Assisted Instruction in Special Education Three Case Studies

    Directory of Open Access Journals (Sweden)

    İbrahim DOĞAN

    2015-09-01

    Full Text Available The purpose of this study is to investigate the computer use of three students attending the special education center. Students have mental retardation, hearing problem and physical handicap respectively. The maximum variation sampling is used to select the type of handicap while the convenience sampling is used to select the participants. Three widely encountered handicap types in special education are chosen to select the study participants. The multiple holistic case study design is used in the study. Results of the study indicate that teachers in special education prefer to use educational games and drill and practice type of computers programs. Also it is found that over use of the animation, text and symbols cause cognitive overload on the student with mental retardation. Additionally, it is also discovered that the student with hearing problem learn words better when the computers are used in education as compared to the traditional method. Furthermore the student with physical handicap improved his fine muscle control abilities besides planned course objectives when computers are used in special education.

  12. Computational Design of New Materials for Ammonia Storage

    DEFF Research Database (Denmark)

    Jensen, Peter Bjerre; Quaade, Ulrich

    alkaline-earth mixture, Ba4CaSr3Cl16 wasidentified, and the predicted release was verified experimentally. The two bestfound candidates, Ca4Cu2Y2Cl16 and Sr4Cu2Y2Cl16, are examples of materials,one would not suggest using chemical intuition. This shows that thealgorithm is able to identify new materials...

  13. US QCD computational performance studies with PERI

    International Nuclear Information System (INIS)

    Zhang, Y; Fowler, R; Huck, K; Malony, A; Porterfield, A; Reed, D; Shende, S; Taylor, V; Wu, X

    2007-01-01

    We report on some of the interactions between two SciDAC projects: The National Computational Infrastructure for Lattice Gauge Theory (USQCD), and the Performance Engineering Research Institute (PERI). Many modern scientific programs consistently report the need for faster computational resources to maintain global competitiveness. However, as the size and complexity of emerging high end computing (HEC) systems continue to rise, achieving good performance on such systems is becoming ever more challenging. In order to take full advantage of the resources, it is crucial to understand the characteristics of relevant scientific applications and the systems these applications are running on. Using tools developed under PERI and by other performance measurement researchers, we studied the performance of two applications, MILC and Chroma, on several high performance computing systems at DOE laboratories. In the case of Chroma, we discuss how the use of C++ and modern software engineering and programming methods are driving the evolution of performance tools

  14. Cybermaterials: materials by design and accelerated insertion of materials

    Science.gov (United States)

    Xiong, Wei; Olson, Gregory B.

    2016-02-01

    Cybermaterials innovation entails an integration of Materials by Design and accelerated insertion of materials (AIM), which transfers studio ideation into industrial manufacturing. By assembling a hierarchical architecture of integrated computational materials design (ICMD) based on materials genomic fundamental databases, the ICMD mechanistic design models accelerate innovation. We here review progress in the development of linkage models of the process-structure-property-performance paradigm, as well as related design accelerating tools. Extending the materials development capability based on phase-level structural control requires more fundamental investment at the level of the Materials Genome, with focus on improving applicable parametric design models and constructing high-quality databases. Future opportunities in materials genomic research serving both Materials by Design and AIM are addressed.

  15. Computational dynamics of laser alloyed metallic materials for improved corrosion performance: computational dynamics of laser alloyed metallic materials

    CSIR Research Space (South Africa)

    Fatoba, OS

    2016-04-01

    Full Text Available Laser alloying is a material processing method which utilizes the high power density available from defocused laser beam to melt both metal coatings and a part of the underlying substrate. Since melting occur solitary at the surface, large...

  16. Computer codes for the study of the loss of coolant accident of PWR reactors

    International Nuclear Information System (INIS)

    Gomolinski, M.; Menessier, D.; Tellier, N.

    1975-01-01

    The CEA has undertaken a large programme to study the consequence on the core of the LOCA of a PWR. In the programme, simultaneously carried out experiments and the development of the calculations means are described. Several experiments such as OMEGA, ERSEC and PHEBUS tests, which provide data to check the computer codes are outlined briefly in the paper. For analysis of the LOCA of a PWR, a series of computer codes, which are at present in use or under development, are linked with each other. The codes are DANAIDES for blowdown, CERES for refill and reflood, THETA-1B and FLIRA for heat up calculation during the blow-down and the reflooding period respectively. FLIRA-PASTEL, a combination of FLIRA and PASTEL which calculate the stress and deformations of material using the finite element method, will be used in place of FLIRA. The basic models and flowcharts of the above codes are described in the paper

  17. Computers in medical education 2. Use of a computer package to supplement the clinical experience in a surgical clerkship: an objective evaluation.

    Science.gov (United States)

    Devitt, P; Cehic, D; Palmer, E

    1998-06-01

    Student teaching of surgery has been devolved from the university in an effort to increase and broaden undergraduate clinical experience. In order to ensure uniformity of learning we have defined learning objectives and provided a computer-based package to supplement clinical teaching. A study was undertaken to evaluate the place of computer-based learning in a clinical environment. Twelve modules were provided for study during a 6-week attachment. These covered clinical problems related to cardiology, neurosurgery and gastrointestinal haemorrhage. Eighty-four fourth-year students undertook a pre- and post-test assessment on these three topics as well as acute abdominal pain. No extra learning material on the latter topic was provided during the attachment. While all students showed significant improvement in performance in the post-test assessment, those who had access to the computer material performed significantly better than did the controls. Within the topics, students in both groups performed equally well on the post-test assessment of acute abdominal pain but the control group's performance was significantly lacking on the topic of gastrointestinal haemorrhage, suggesting that the bulk of learning on this subject came from the computer material and little from the clinical attachment. This type of learning resource can be used to supplement the student's clinical experience and at the same time monitor what they learn during clinical clerkships and identify areas of weakness.

  18. Feasibility of photon-counting K-edge imaging in X-ray and computed tomographic systems: Monte Carlo simulation studies

    International Nuclear Information System (INIS)

    Lee, Seung-Wan; Choi, Yu-Na; Cho, Hyo-Min; Lee, Young-Jin; Ryu, Hyun-Ju; Kim, Hee-Joung

    2011-01-01

    Conventional X-ray systems and X-ray computed tomography (CT) systems, which use detectors operated in the integrating mode, are not able to reflect spectral information because the detector output is proportional to the energy fluence integrated over the whole spectrum. Photon-counting detectors have been considered as alternative devices. These detectors can measure the photon energy deposited by each event and improve the image quality. In this study, we investigated the feasibility of K-edge imaging using a photon-counting detector and evaluated the capability of material decomposition in X-ray images. The geometries of X-ray imaging systems equipped with cadmium telluride (CdTe) detectors and phantoms consisting of different materials were designed using Geant4 Application for Tomographic Emission (GATE) version 6.0. To observe the effect of a discontinuity in the attenuation due to the K-edge of a high atomic number material, we chose the energy windows to be one below and one above the K-edge absorption energy of the target material. The contrast-to-noise ratios (CNRs) of the target materials were increased at selective energy levels above the K-edge absorption energy because the attenuation is more dramatically increased at energies above the K-edge absorption energy of the material than at energies below that. The CNRs for the target materials in the K-edge image were proportional to the material concentration. The results of this study show that K-edge imaging can be carried out in conventional X-ray systems and X-ray CT systems using CdTe photon-counting detectors and that the target materials can be separated from background materials by using K-edge imaging. The photon-counting detector has potential to provide improved image quality, and this study will be used as a basis for future studies on photon-counting X-ray imaging.

  19. Optimization of coronary attenuation in coronary computed tomography angiography using diluted contrast material.

    Science.gov (United States)

    Kawaguchi, Naoto; Kurata, Akira; Kido, Teruhito; Nishiyama, Yoshiko; Kido, Tomoyuki; Miyagawa, Masao; Ogimoto, Akiyoshi; Mochizuki, Teruhito

    2014-01-01

    The purpose of this study was to evaluate a personalized protocol with diluted contrast material (CM) for coronary computed tomography angiography (CTA). One hundred patients with suspected coronary artery disease underwent retrospective electrocardiogram-gated coronary CTA on a 256-slice multidetector-row CT scanner. In the diluted CM protocol (n=50), the optimal scan timing and CM dilution rate were determined by the timing bolus scan, with 20% CM dilution (5ml/s during 10s) being considered suitable to achieve the target arterial attenuation of 350 Hounsfield units (HU). In the body weight (BW)-adjusted protocol (n=50, 222mg iodine/kg), only the optimal scan timing was determined by the timing bolus scan. The injection rate and volume in the timing bolus scan and real scan were identical between the 2 protocols. We compared the means and variations in coronary attenuation between the 2 protocols. Coronary attenuation (mean±SD) in the diluted CM and BW-adjusted protocols was 346.1±23.9 HU and 298.8±45.2 HU, respectively. The diluted CM protocol provided significantly higher coronary attenuation and lower variance than did the BW-adjusted protocol (P<0.05, in each). The diluted CM protocol facilitates more uniform attenuation on coronary CTA in comparison with the BW-adjusted protocol.  

  20. Metrological study of CFRP drilled holes with x-ray computed tomography

    OpenAIRE

    Kourra, Nadia; Warnett, Jason M.; Attridge, Alex; Kiraci, Ercihan; Gupta, Aniruddha; Barnes, Stuart; Williams, M. A. (Mark A.)

    2015-01-01

    The popularity of composite materials is continuously growing with new varieties being developed and tested with different machining processes to establish their suitability. Destructive as well as non-destructive methods, such as ultrasonics, X-ray radiography and eddy-current, have previously been used to ensure that the combination of particular machining methods and composites provide the required quality that can allow the required lifespan of the final product. X-ray computed tomography...

  1. THE RELATION BETWEEN PSYCHOSOCIAL WORK FACTORS AND MUSCULOSKELETAL SYMPTOMS AMONG COMPUTER WORKERS

    OpenAIRE

    Viktorija Prodanovska-Stojcevska; Jovica Jovanovic; Tanja Jovanovska; Domnika Rajchanovska; Izabela Filov; Biljana Bogdanova

    2016-01-01

    INTRODUCTION: Several epidemiological studies have shown that intensive computer work and other factors of work organization, involving physical and psychosocial exposure to computer work, are associated with increased risk of neck and upper extremity disorders.OBJECTIVES:The aim of this study is to present psychosocial work factors and their relationship to musculoskeletal symptoms among computer workers.MATERIAL AND METHODS: The Copenhagen Psychosocial Questionnaire (COPSOQ) for assessing p...

  2. Computational Challenges in the Analysis of Petrophysics Using Microtomography and Upscaling

    Science.gov (United States)

    Liu, J.; Pereira, G.; Freij-Ayoub, R.; Regenauer-Lieb, K.

    2014-12-01

    Microtomography provides detailed 3D internal structures of rocks in micro- to tens of nano-meter resolution and is quickly turning into a new technology for studying petrophysical properties of materials. An important step is the upscaling of these properties as micron or sub-micron resolution can only be done on the sample-scale of millimeters or even less than a millimeter. We present here a recently developed computational workflow for the analysis of microstructures including the upscaling of material properties. Computations of properties are first performed using conventional material science simulations at micro to nano-scale. The subsequent upscaling of these properties is done by a novel renormalization procedure based on percolation theory. We have tested the workflow using different rock samples, biological and food science materials. We have also applied the technique on high-resolution time-lapse synchrotron CT scans. In this contribution we focus on the computational challenges that arise from the big data problem of analyzing petrophysical properties and its subsequent upscaling. We discuss the following challenges: 1) Characterization of microtomography for extremely large data sets - our current capability. 2) Computational fluid dynamics simulations at pore-scale for permeability estimation - methods, computing cost and accuracy. 3) Solid mechanical computations at pore-scale for estimating elasto-plastic properties - computational stability, cost, and efficiency. 4) Extracting critical exponents from derivative models for scaling laws - models, finite element meshing, and accuracy. Significant progress in each of these challenges is necessary to transform microtomography from the current research problem into a robust computational big data tool for multi-scale scientific and engineering problems.

  3. Aberration studies and computer algebra

    International Nuclear Information System (INIS)

    Hawkes, P.W.

    1981-01-01

    The labour of calculating expressions for aberration coefficients is considerably lightened if a computer algebra language is used to perform the various substitutions and expansions involved. After a brief discussion of matrix representations of aberration coefficients, a particular language, which has shown itself to be well adapted to particle optics, is described and applied to the study of high frequency cavity lenses. (orig.)

  4. Anthropogenic materials and products containing natural radionuclides. Pt. 1a. Radiation properties of raw materials and waste materials. A literature study

    International Nuclear Information System (INIS)

    Reichelt, A.; Roehrer, J.; Lehmann, K.H.

    1995-12-01

    Cased on the literature study, the publication presents relevant data on raw materials and wastes containing natural radionuclides. The study is part 1a of the project on ''Anthropogenic materials and waste materials containing natural radionuclides''. Part 1 of the project gives data and information on about 100 different materials and wastes or products for household or industrial applications which contain significant amounts of natural radioactivity. In addition, part 1 presents for some of these materials information on their applications, consumption, radioactivity and resulting radiation doses. The raw materials and waste materials on the list in part 1 are characterised in this 1a report. Wherever appropriate, two or more materials are dealt with in one chapter, as e.g. felspar and felspar sands (pegmatite), talcum, and soapstone. The wastes are dealt with in the chapters discussing the relevant raw materials. The information given is as derived from the literature and does not include comments or evaluation by the authors of this report. Whenever the literature study did not yield information on radiological aspects of a material on the list, an appropriate notice is given. (Orig./DG) [de

  5. A microcomputer controlled data acquisition and processing system to study material transport processes by means of radioactive nuclides

    International Nuclear Information System (INIS)

    Baetz, H.

    1991-01-01

    The availability of efficient and stout computer systems offers many opportunities for shaping measuring and evaluation techniques which are suitable also for studies of material transport processes. The dissertation shows that already with a relatively low expenditure of hardware, the share of software, however, should not be neglected, universal solutions for complex hardware systems are possible which are qualitatively superior to customary systems. In addition to studying material transport processes in industry, for which the presented MEAS has been developed, its suitability for use in radiochemical analyses for the development of new medicines is tested. Furthermore, its application for the continuous determination of surface density profiles is being worked on (stone resistance in power plants) or planned (thickness profiles of tubes for vehicle tires). (orig./HP) [de

  6. Computerized real-time materials accountability system for safeguards material control

    International Nuclear Information System (INIS)

    Spencer, W.F.; Affel, R.G.; Austin, H.C.; Nichols, J.P.; Stoutt, B.H.; Wachter, J.W.

    1975-01-01

    A real-time, computer-based system is described which provides safeguards material control at the Oak Ridge National Laboratory. Originally installed in 1972 to provide computerized real-time fissile materials accountability for criticality control purposes, the system has been expanded to provide accountability of all source and nuclear materials (SNM) and to utilize the on-line inventory files in support of the Laboratory physical protection and surveillance procedures. (auth)

  7. Study on tritium recovery from breeder materials

    International Nuclear Information System (INIS)

    Moriyama, H.; Moritani, K.

    1997-01-01

    For the development of fusion reactor blanket systems, some of the key issues on the tritium recovery performance of solid and liquid breeder materials were studied. In the case of solid breeder materials, a special attention was focussed on the effects of irradiation on the tritium recovery performance, and tritium release experiments, luminescence measurements of irradiation defects and modeling studies were systematically performed. For liquid breeder materials, tritium recovery experiments from molten salt and liquid lithium were performed, and the technical feasibility of tritium recovery methods was discussed. (author)

  8. Children as Educational Computer Game Designers: An Exploratory Study

    Science.gov (United States)

    Baytak, Ahmet; Land, Susan M.; Smith, Brian K.

    2011-01-01

    This study investigated how children designed computer games as artifacts that reflected their understanding of nutrition. Ten 5th grade students were asked to design computer games with the software "Game Maker" for the purpose of teaching 1st graders about nutrition. The results from the case study show that students were able to…

  9. Report for MaRIE Drivers Workshop on needs for energetic material's studies.

    Energy Technology Data Exchange (ETDEWEB)

    Specht, Paul Elliott [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2018-01-01

    Energetic materials (i.e. explosives, propellants, and pyrotechnics) have complex mesoscale features that influence their dynamic response. Direct measurement of the complex mechanical, thermal, and chemical response of energetic materials is critical for improving computational models and enabling predictive capabilities. Many of the physical phenomena of interest in energetic materials cover time and length scales spanning several orders of magnitude. Examples include chemical interactions in the reaction zone, the distribution and evolution of temperature fields, mesoscale deformation in heterogeneous systems, and phase transitions. This is particularly true for spontaneous phenomena, like thermal cook-off. The ability for MaRIE to capture multiple length scales and stochastic phenomena can significantly advance our understanding of energetic materials and yield more realistic, predictive models.

  10. An integrated computational tool for precipitation simulation

    Science.gov (United States)

    Cao, W.; Zhang, F.; Chen, S.-L.; Zhang, C.; Chang, Y. A.

    2011-07-01

    Computer aided materials design is of increasing interest because the conventional approach solely relying on experimentation is no longer viable within the constraint of available resources. Modeling of microstructure and mechanical properties during precipitation plays a critical role in understanding the behavior of materials and thus accelerating the development of materials. Nevertheless, an integrated computational tool coupling reliable thermodynamic calculation, kinetic simulation, and property prediction of multi-component systems for industrial applications is rarely available. In this regard, we are developing a software package, PanPrecipitation, under the framework of integrated computational materials engineering to simulate precipitation kinetics. It is seamlessly integrated with the thermodynamic calculation engine, PanEngine, to obtain accurate thermodynamic properties and atomic mobility data necessary for precipitation simulation.

  11. Multi-scale multi-physics computational chemistry simulation based on ultra-accelerated quantum chemical molecular dynamics method for structural materials in boiling water reactor

    International Nuclear Information System (INIS)

    Miyamoto, Akira; Sato, Etsuko; Sato, Ryo; Inaba, Kenji; Hatakeyama, Nozomu

    2014-01-01

    In collaboration with experimental experts we have reported in the present conference (Hatakeyama, N. et al., “Experiment-integrated multi-scale, multi-physics computational chemistry simulation applied to corrosion behaviour of BWR structural materials”) the results of multi-scale multi-physics computational chemistry simulations applied to the corrosion behaviour of BWR structural materials. In macro-scale, a macroscopic simulator of anode polarization curve was developed to solve the spatially one-dimensional electrochemical equations on the material surface in continuum level in order to understand the corrosion behaviour of typical BWR structural material, SUS304. The experimental anode polarization behaviours of each pure metal were reproduced by fitting all the rates of electrochemical reactions and then the anode polarization curve of SUS304 was calculated by using the same parameters and found to reproduce the experimental behaviour successfully. In meso-scale, a kinetic Monte Carlo (KMC) simulator was applied to an actual-time simulation of the morphological corrosion behaviour under the influence of an applied voltage. In micro-scale, an ultra-accelerated quantum chemical molecular dynamics (UA-QCMD) code was applied to various metallic oxide surfaces of Fe 2 O 3 , Fe 3 O 4 , Cr 2 O 3 modelled as same as water molecules and dissolved metallic ions on the surfaces, then the dissolution and segregation behaviours were successfully simulated dynamically by using UA-QCMD. In this paper we describe details of the multi-scale, multi-physics computational chemistry method especially the UA-QCMD method. This method is approximately 10,000,000 times faster than conventional first-principles molecular dynamics methods based on density-functional theory (DFT), and the accuracy was also validated for various metals and metal oxides compared with DFT results. To assure multi-scale multi-physics computational chemistry simulation based on the UA-QCMD method for

  12. Patient study of in vivo verification of beam delivery and range, using positron emission tomography and computed tomography imaging after proton therapy

    NARCIS (Netherlands)

    Parodi, Katia; Paganetti, Harald; Shih, Helen A; Michaud, Susan; Loeffler, Jay S; DeLaney, Thomas F; Liebsch, Norbert J; Munzenrider, John E; Fischman, Alan J; Knopf, Antje; Bortfeld, Thomas

    2007-01-01

    PURPOSE: To investigate the feasibility and value of positron emission tomography and computed tomography (PET/CT) for treatment verification after proton radiotherapy. METHODS AND MATERIALS: This study included 9 patients with tumors in the cranial base, spine, orbit, and eye. Total doses of 1.8-3

  13. Beyond CMOS computing with spin and polarization

    Science.gov (United States)

    Manipatruni, Sasikanth; Nikonov, Dmitri E.; Young, Ian A.

    2018-04-01

    Spintronic and multiferroic systems are leading candidates for achieving attojoule-class logic gates for computing, thereby enabling the continuation of Moore's law for transistor scaling. However, shifting the materials focus of computing towards oxides and topological materials requires a holistic approach addressing energy, stochasticity and complexity.

  14. Materials characterization studies on LANA75/85 materials for replacement beds

    Energy Technology Data Exchange (ETDEWEB)

    Shanahan, Kirk L. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2016-12-30

    During FY15 and FY16, a purchase order (PO) was placed with Japan Metals and Chemicals, USA after an open bidding procurement process for 282 kg of LaNi4.25Al0.75 and 226 kg. of LaNi4.15Al0.85. These materials were to be used in Tritium Facility replacement beds for existing beds that have reached the end of their useful life. As part of the PO, a 100 g. sample of each material was delivered to the SRNL Hydrogen Processing Group for characterization studies as is typically done for all newly acquired hydride materials. The PO actually employed a “trust but verify” approach where JMCUSA was allowed to ship materials it felt met specifications without SRS confirmation, as long as the data used to do so was delivered to SRS as part of the PO documentation package. Subsequent SRNL analysis revealed that the material met all specifications and was of very high quality. This report documents those findings.

  15. From computer to brain foundations of computational neuroscience

    CERN Document Server

    Lytton, William W

    2002-01-01

    Biology undergraduates, medical students and life-science graduate students often have limited mathematical skills. Similarly, physics, math and engineering students have little patience for the detailed facts that make up much of biological knowledge. Teaching computational neuroscience as an integrated discipline requires that both groups be brought forward onto common ground. This book does this by making ancillary material available in an appendix and providing basic explanations without becoming bogged down in unnecessary details. The book will be suitable for undergraduates and beginning graduate students taking a computational neuroscience course and also to anyone with an interest in the uses of the computer in modeling the nervous system.

  16. Advances in unconventional computing

    CERN Document Server

    2017-01-01

    The unconventional computing is a niche for interdisciplinary science, cross-bred of computer science, physics, mathematics, chemistry, electronic engineering, biology, material science and nanotechnology. The aims of this book are to uncover and exploit principles and mechanisms of information processing in and functional properties of physical, chemical and living systems to develop efficient algorithms, design optimal architectures and manufacture working prototypes of future and emergent computing devices. This first volume presents theoretical foundations of the future and emergent computing paradigms and architectures. The topics covered are computability, (non-)universality and complexity of computation; physics of computation, analog and quantum computing; reversible and asynchronous devices; cellular automata and other mathematical machines; P-systems and cellular computing; infinity and spatial computation; chemical and reservoir computing. The book is the encyclopedia, the first ever complete autho...

  17. Characterization of PCBs from computers and mobile phones, and the proposal of newly developed materials for substitution of gold, lead and arsenic.

    Science.gov (United States)

    Dervišević, Irma; Minić, Duško; Kamberović, Željko; Ćosović, Vladan; Ristić, Mirjana

    2013-06-01

    In this paper, we have analyzed parts of printed circuit board (PCB) and liquid crystal display (LCD) screens of mobile phones and computers, quantitative and qualitative chemical compositions of individual components, and complete PCBs were determined. Differential thermal analysis (DTA) and differential scanning calorimetry (DSC) methods were used to determine the temperatures of phase transformations, whereas qualitative and quantitative compositions of the samples were determined by X-ray fluorescence spectrometry (XRF), inductively coupled plasma optical emission spectrometry (ICP-OES), and scanning electron microscopy (SEM)-energy dispersive X-ray spectrometry (EDS) analyses. The microstructure of samples was studied by optical microscopy. Based on results of the analysis, a procedure for recycling PCBs is proposed. The emphasis was on the effects that can be achieved in the recycling process by extraction of some parts before the melting process. In addition, newly developed materials can be an adequate substitute for some of the dangerous and harmful materials, such as lead and arsenic are proposed, which is in accordance with the European Union (EU) Restriction of the use of certain hazardous substances (RoHS) directive as well as some alternative materials for use in the electronics industry instead of gold and gold alloys.

  18. Functionally Graded Material: An overview

    CSIR Research Space (South Africa)

    Mahamood, RM

    2012-07-01

    Full Text Available -3146. [50] X. Jin, L. Wu, L. Guo, H. Yu, and Y. Sun, ?Experimental investigation of the mixed-mode crack propagation in ZrO2/NiCr functionally graded materials,? Engineering Fracture Mechanics, vol. 76(12), (2009), pp. 1800-1810. [51] Z. Cheng, D. Gao... by stable crack growth,? Engineering Fracture Mechanics, vol.72(15), (2005), pp. 2359-2372. [47] Z.-H. Jin, and R.H. Dodds Jr, ?Crack growth resistance behavior of a functionally graded material: computational studies,? Engineering Fracture Mechanics...

  19. Radiation Shielding Information Center: a source of computer codes and data for fusion neutronics studies

    International Nuclear Information System (INIS)

    McGill, B.L.; Roussin, R.W.; Trubey, D.K.; Maskewitz, B.F.

    1980-01-01

    The Radiation Shielding Information Center (RSIC), established in 1962 to collect, package, analyze, and disseminate information, computer codes, and data in the area of radiation transport related to fission, is now being utilized to support fusion neutronics technology. The major activities include: (1) answering technical inquiries on radiation transport problems, (2) collecting, packaging, testing, and disseminating computing technology and data libraries, and (3) reviewing literature and operating a computer-based information retrieval system containing material pertinent to radiation transport analysis. The computer codes emphasize methods for solving the Boltzmann equation such as the discrete ordinates and Monte Carlo techniques, both of which are widely used in fusion neutronics. The data packages include multigroup coupled neutron-gamma-ray cross sections and kerma coefficients, other nuclear data, and radiation transport benchmark problem results

  20. Computational Tools and Studies of Graphene Nanostructures

    DEFF Research Database (Denmark)

    Papior, Nick Rübner

    require revised algorithms. Furthermore, the advent of 2D materials may prove prominent in future nanoelectronics for electronic and heat transport devices. Such materials include the Nobel Prize winning material, graphene which has unique properties. The main focus of the work presented in this thesis...... example is used to highlight the importance of the quantum capacitance that is evident in low density of states systems. Additionally the gating method was used in nonequilibrium to study the gate-bias dependence on graphene nano-constrictions. This indicated a pinning effect arising due to differences...... in coupling strength between the device and the two electrodes. Two studies are presented using the non-equilibrium method with Ne = 3. First, graphene T-junctions are studied to uncover potential interconnects in future graphene based devices. This T-junction is studied under two non-equilibrium situations...

  1. Experimental Study of Laser Cladding Methods on Water Erosion Resistance to Low Pressure Blades Materials of Steam Turbine

    Directory of Open Access Journals (Sweden)

    Di Zhang

    2014-01-01

    Full Text Available An experimental apparatus was built to study the effects of liquid-solid impact on laser cladding processing specimens of 17-4PH stainless steel material in the present investigation. Then the result of specimens without laser surface process was compared. The impact effect on the specimens was observed using the three-dimensional digital microscope. The depth of laser cladding and substrate material caused by liquid droplet impact was studied in detail and measured. The accuracy and reliability of the experimental system and computing methods were also verified. The depth of the impact area of laser cladding specimens was distributed in the range of 0.5–1.5 μm while the 17-4PH group was distributed in the range of 2.5–3.5 μm. In contrast with specimens without laser surface processing, the material processed by laser cladding has significantly higher resistance to water erosion.

  2. DYMAC computer system

    International Nuclear Information System (INIS)

    Hagen, J.; Ford, R.F.

    1979-01-01

    The DYnamic Materials ACcountability program (DYMAC) has been monitoring nuclear material at the Los Alamos Scientific Laboratory plutonium processing facility since January 1978. This paper presents DYMAC's features and philosophy, especially as reflected in its computer system design. Early decisions and tradeoffs are evaluated through the benefit of a year's operating experience

  3. Cathodoluminescence | Materials Science | NREL

    Science.gov (United States)

    shown on a computer screen; the image of a sample semiconductor material appears as a striated oval material sample shown above; the image is a high-contrast light and dark oval on a dark background and was top left of copper indium gallium selenide semiconductor material sample; the image is shown on a

  4. Linking process and structure in the friction stir scribe joining of dissimilar materials: A computational approach with experimental support

    Energy Technology Data Exchange (ETDEWEB)

    Gupta, Varun; Upadhyay, Piyush; Fifield, Leonard S.; Roosendaal, Timothy; Sun, Xin; Nelaturu, Phalgun; Carlson, Blair

    2018-04-01

    The friction stir welding (FSW) is a popular technique to join dissimilar materials in numerous applications. The solid state nature of the process enables joining materials with strikingly different physical properties. For the welds in lap configuration, an enhancement to this technology is made by introducing a short hard insert, referred to as cutting-scribe, at the bottom of the tool pin. The cutting-scribe induces deformation in the bottom plate which leads to the formation of mechanical interlocks or hook like structures at the interface of two materials. A thermo-mechanically coupled computational model employing coupled Eulerian-Lagrangian approach is developed to quantitatively capture the morphology of these interlocks during the FSW process. The simulations using developed model are validated by the experimental observations.The identified interface morphology coupled with the predicted temperature field from this process-structure model can then be used to estimate the post-weld microstructure and joint strength.

  5. ROCKING. A computer program for seismic response analysis of radioactive materials transport AND/OR storage casks

    International Nuclear Information System (INIS)

    Ikushima, Takeshi

    1995-11-01

    The computer program ROCKING has been developed for seismic response analysis, which includes rocking and sliding behavior, of radioactive materials transport and/or storage casks. Main features of ROCKING are as follows; (1) Cask is treated as a rigid body. (2) Rocking and sliding behavior are considered. (3) Impact forces are represented by the spring dashpot model located at impact points. (4) Friction force is calculated at interface between a cask and a floor. (5) Forces of wire ropes against tip-over work only as tensile loads. In the paper, the calculation model, the calculation equations, validity calculations and user's manual are shown. (author)

  6. Spacelab experiment computer study. Volume 1: Executive summary (presentation)

    Science.gov (United States)

    Lewis, J. L.; Hodges, B. C.; Christy, J. O.

    1976-01-01

    A quantitative cost for various Spacelab flight hardware configurations is provided along with varied software development options. A cost analysis of Spacelab computer hardware and software is presented. The cost study is discussed based on utilization of a central experiment computer with optional auxillary equipment. Groundrules and assumptions used in deriving the costing methods for all options in the Spacelab experiment study are presented. The groundrules and assumptions, are analysed and the options along with their cost considerations, are discussed. It is concluded that Spacelab program cost for software development and maintenance is independent of experimental hardware and software options, that distributed standard computer concept simplifies software integration without a significant increase in cost, and that decisions on flight computer hardware configurations should not be made until payload selection for a given mission and a detailed analysis of the mission requirements are completed.

  7. The computation of the build-up of long-lived radioisotopes on the surface of primary circuits and the ion exchange material of BWR

    International Nuclear Information System (INIS)

    Lundgren, K.

    1980-06-01

    The buildup of radionuclides on the surface of the primary circuits and in the ion exchange material is calculated. The computation is made by the computer code 'CRUD'. The buildup is interesting from the viewpoint of nuclear waste. Oskarshamn 2 is chosen as the reference plant. An extrapolation is made for 20 years of operation. Calculation are givin for Mn54, Fe55, Co60, Ni59, Ni63 and Zn65. The constants of deposition and disharge are determined by fitting the values. (G.B.)

  8. Evaluation of the hemodynamic effects of intravenous administration of ionic and nonionic contrast materials: implications for deriving physiologic measurements from computed tomography and digital cardiovascular imaging

    International Nuclear Information System (INIS)

    Higgins, C.B.; Berber, K.H.; Mattrey, R.F.; Slutsky, R.A.

    1982-01-01

    The effects of intravenous injection of an ionic contrast material (Renografin-76 [meglumine sodium diatrizoate]) on left ventricular pressure, internal diameter, and wall thickness, and on coronary and femoral hemodynamics were compared with those of a hydrolytically stable nonionic contrast material (iohexol). Renografin-76 caused drastic biphasic changes in left ventricular pressure and dp/dt (rate of change of left ventricular pressure), and moderate changes in end systolic dimension. Iohexol caused little or no change in left ventricular pressure and dimensions. In addition, Renografin-76 caused marked arterial hypotension and large increases in coronary and femoral blood lows, while iohexol caused no significant change in arterial pressure and coronary blood flow, and a mild increase in femoral blood flow. Based on these findings, it is concluded that iohexol is preferable to standard ionic contrast material for deriving basal physiologic information from computed tomographic and digital vascular studies

  9. Materials and Life Science Experimental Facility at the Japan Proton Accelerator Research Complex III: Neutron Devices and Computational and Sample Environments

    Directory of Open Access Journals (Sweden)

    Kaoru Sakasai

    2017-08-01

    Full Text Available Neutron devices such as neutron detectors, optical devices including supermirror devices and 3He neutron spin filters, and choppers are successfully developed and installed at the Materials Life Science Facility (MLF of the Japan Proton Accelerator Research Complex (J-PARC, Tokai, Japan. Four software components of MLF computational environment, instrument control, data acquisition, data analysis, and a database, have been developed and equipped at MLF. MLF also provides a wide variety of sample environment options including high and low temperatures, high magnetic fields, and high pressures. This paper describes the current status of neutron devices, computational and sample environments at MLF.

  10. Ch. 33 Modeling: Computational Thermodynamics

    International Nuclear Information System (INIS)

    Besmann, Theodore M.

    2012-01-01

    This chapter considers methods and techniques for computational modeling for nuclear materials with a focus on fuels. The basic concepts for chemical thermodynamics are described and various current models for complex crystalline and liquid phases are illustrated. Also included are descriptions of available databases for use in chemical thermodynamic studies and commercial codes for performing complex equilibrium calculations.

  11. Retrospective study of effect of therapy on computer vision syndrome patients having convergence insufficiency

    Directory of Open Access Journals (Sweden)

    Nidhi Tiwari

    2017-01-01

    Full Text Available Aim: To study effect of therapy among computer users having convergence insufficiency. Materials and Methods: Hundred people between age group of 20-35 and who worked in IT companies were enrolled in the study. They were subjected to orthoptic evaluation to establish diagnosis of convergence insufficiency. They were then called for in-office therapy for 12 days daily. They underwent brock string exercises and at the end of therapy re-evaluation was done. Results: All the patients who underwent the therapy showed improvement in Near point of convergence at the end of therapy. They were also symptomatically better. Conclusions: Convergence insufficiency is a common occupation hazard among IT professionals. But it can be treated with appropriate therapy.

  12. Algebraic computing program for studying the gauge theory

    International Nuclear Information System (INIS)

    Zet, G.

    2005-01-01

    An algebraic computing program running on Maple V platform is presented. The program is devoted to the study of the gauge theory with an internal Lie group as local symmetry. The physical quantities (gauge potentials, strength tensors, dual tensors etc.) are introduced either as equations in terms of previous defined quantities (tensors), or by manual entry of the component values. The components of the strength tensor and of its dual are obtained with respect to a given metric of the space-time used for describing the gauge theory. We choose a Minkowski space-time endowed with spherical symmetry and give some example of algebraic computing that are adequate for studying electroweak or gravitational interactions. The field equations are also obtained and their solutions are determined using the DEtools facilities of the Maple V computing program. (author)

  13. Yield asymmetry design of magnesium alloys by integrated computational materials engineering

    Energy Technology Data Exchange (ETDEWEB)

    Li, Dongsheng [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Joshi, Vineet [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Lavender, Curt [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Khaleel, Mohammad [Qatar Foundation Research adn Development (Qatar); Ahzi, Said [Univ. of Strasbourg (France)

    2013-11-01

    Deformation asymmetry of magnesium alloys is an important factor on machine design in the automobile industry. Represented by the ratio of compressive yield stress (CYS) against tensile yield stress (TYS), deformation asymmetry is strongly related to texture and grain size. A polycrystalline viscoplasticity model, modified intermediate Φ-model, is used to predict the deformation behavior of magnesium alloys with different grain sizes. Validated with experimental results, integrated computational materials engineering is applied to find out the route in achieving desired asymmetry via thermomechanical processing. For example, CYS/TYS in rolled texture is smaller than 1 under different loading directions. In other textures, such as extruded texture, CYS/TYS is large along the normal direction. Starting from rolled texture, asymmetry will increase to close to 1 along the rolling direction after being compressed to a strain of 0.2. Our modified Φ-model also shows that grain refinement increases CYS/TYS. Along with texture control, grain refinement also can optimize the yield asymmetry. After the grain size decreases to a critical value, CYS/TYS reaches to 1 because CYS increases much faster than TYS. By tailoring the microstructure using texture control and grain refinement, it is achievable to optimize yield asymmetry in wrought magnesium alloys.

  14. Studi Perbandingan Layanan Cloud Computing

    OpenAIRE

    Afdhal, Afdhal

    2013-01-01

    In the past few years, cloud computing has became a dominant topic in the IT area. Cloud computing offers hardware, infrastructure, platform and applications without requiring end-users knowledge of the physical location and the configuration of providers who deliver the services. It has been a good solution to increase reliability, reduce computing cost, and make opportunities to IT industries to get more advantages. The purpose of this article is to present a better understanding of cloud d...

  15. Theoretical insights into the minority carrier lifetime of doped Si—A computational study

    Science.gov (United States)

    Iyakutti, K.; Lavanya, R.; Rajeswarapalanichamy, R.; Mathan Kumar, E.; Kawazoe, Y.

    2018-04-01

    Using density functional theory, we have analyzed the ways and means of improving the minority carrier lifetime (MCL) by calculating the band structure dependent quantities contributing to the MCL. We have computationally modeled silicon doped with different elements like B, C, N, O, P, Ti, Fe, Ga, Ge, As, In, Sn, Sb, and Pt and looked at the effect of doping on MCL. In co-doping, the systems Si-B-Ga, Si-B-Ge, Si-B-2Ge, Si-B-Pt, Si-Ga-Ge, Si-Ga-2Ge, and Si-Ga-Pt are investigated. From our calculation, it is found that by doping and co-doping of Si with suitable elements having "s" and "p" electrons, there is a decrease in the recombination activity. The predicted effective minority carrier lifetime indicates the possibility of significant improvements. Based on the above studies, it is now maybe possible, with suitable choice of dopant and co-dopant material, to arrive at part of a standard production process for solar grade Si material.

  16. Emerging materials and devices in spintronic integrated circuits for energy-smart mobile computing and connectivity

    International Nuclear Information System (INIS)

    Kang, S.H.; Lee, K.

    2013-01-01

    A spintronic integrated circuit (IC) is made of a combination of a semiconductor IC and a dense array of nanometer-scale magnetic tunnel junctions. This emerging field is of growing scientific and engineering interest, owing to its potential to bring disruptive device innovation to the world of electronics. This technology is currently being pursued not only for scalable non-volatile spin-transfer-torque magnetoresistive random access memory, but also for various forms of non-volatile logic (Spin-Logic). This paper reviews recent advances in spintronic IC. Key discoveries and breakthroughs in materials and devices are highlighted in light of the broader perspective of their application in low-energy mobile computing and connectivity systems, which have emerged as leading drivers for the prevailing electronics ecosystem

  17. CT Performance Evaluation Using Multi Material Assemblies

    DEFF Research Database (Denmark)

    Stolfi, Alessandro; De Chiffre, Leonardo

    2015-01-01

    This paper concerns an investigation of the accuracy of Computed Tomography measurements using multi-material assemblies. In this study, assemblies involving similar densities for elementary parts were considered. The investigation includes dimensional and geometrical measurements of two 10 mm high...

  18. Spatial computing in interactive architecture

    NARCIS (Netherlands)

    S.O. Dulman (Stefan); M. Krezer; L. Hovestad

    2014-01-01

    htmlabstractDistributed computing is the theoretical foundation for applications and technologies like interactive architecture, wearable computing, and smart materials. It evolves continuously, following needs rising from scientific developments, novel uses of technology, or simply the curiosity to

  19. Does computer use affect the incidence of distal arm pain? A one-year prospective study using objective measures of computer use

    DEFF Research Database (Denmark)

    Mikkelsen, S.; Lassen, C. F.; Vilstrup, Imogen

    2012-01-01

    PURPOSE: To study how objectively recorded mouse and keyboard activity affects distal arm pain among computer workers. METHODS: Computer activities were recorded among 2,146 computer workers. For 52 weeks mouse and keyboard time, sustained activity, speed and micropauses were recorded with a soft......PURPOSE: To study how objectively recorded mouse and keyboard activity affects distal arm pain among computer workers. METHODS: Computer activities were recorded among 2,146 computer workers. For 52 weeks mouse and keyboard time, sustained activity, speed and micropauses were recorded...... with a software program installed on the participants' computers. Participants reported weekly pain scores via the software program for elbow, forearm and wrist/hand as well as in a questionnaire at baseline and 1-year follow up. Associations between pain development and computer work were examined for three pain...... were not risk factors for acute pain, nor did they modify the effects of mouse or keyboard time. Computer usage parameters were not associated with prolonged or chronic pain. A major limitation of the study was low keyboard times. CONCLUSION: Computer work was not related to the development...

  20. Computational Screening of Energy Materials

    DEFF Research Database (Denmark)

    Pandey, Mohnish

    , it is the need of the hour to search for environmentally benign renewable energy resources. The biggest source of the renewable energy is our sun and the immense energy it provides can be used to power the whole planet. However, an efficient way to harvest the solar energy to meet all the energy demand has...... not been realized yet. A promising way to utilize the solar energy is the photon assisted water splitting. The process involves the absorption of sunlight with a semiconducting material (or a photoabsorber) and the generated electron-hole pair can be used to produce hydrogen by splitting the water. However...... an accurate description of the energies with the first-principle calculations. Therefore, along this line the accuracy and predictability of the Meta-Generalized Gradient Approximation functional with Bayesian error estimation is also assessed....

  1. Comparative Evaluation of a Four-Implant-Supported Polyetherketoneketone Framework Prosthesis: A Three-Dimensional Finite Element Analysis Based on Cone Beam Computed Tomography and Computer-Aided Design.

    Science.gov (United States)

    Lee, Ki-Sun; Shin, Sang-Wan; Lee, Sang-Pyo; Kim, Jong-Eun; Kim, Jee-Hwan; Lee, Jeong-Yol

    The purpose of this pilot study was to evaluate and compare polyetherketoneketone (PEKK) with different framework materials for implant-supported prostheses by means of a three-dimensional finite element analysis (3D-FEA) based on cone beam computed tomography (CBCT) and computer-aided design (CAD) data. A geometric model that consisted of four maxillary implants supporting a prosthesis framework was constructed from CBCT and CAD data of a treated patient. Three different materials (zirconia, titanium, and PEKK) were selected, and their material properties were simulated using FEA software in the generated geometric model. In the PEKK framework (ie, low elastic modulus) group, the stress transferred to the implant and simulated adjacent tissue was reduced when compressive stress was dominant, but increased when tensile stress was dominant. This study suggests that the shock-absorbing effects of a resilient implant-supported framework are limited in some areas and that rigid framework material shows a favorable stress distribution and safety of overall components of the prosthesis.

  2. Computer graphics in engineering education

    CERN Document Server

    Rogers, David F

    2013-01-01

    Computer Graphics in Engineering Education discusses the use of Computer Aided Design (CAD) and Computer Aided Manufacturing (CAM) as an instructional material in engineering education. Each of the nine chapters of this book covers topics and cites examples that are relevant to the relationship of CAD-CAM with engineering education. The first chapter discusses the use of computer graphics in the U.S. Naval Academy, while Chapter 2 covers key issues in instructional computer graphics. This book then discusses low-cost computer graphics in engineering education. Chapter 4 discusses the uniform b

  3. Quantum computing based on semiconductor nanowires

    NARCIS (Netherlands)

    Frolov, S.M.; Plissard, S.R.; Nadj-Perge, S.; Kouwenhoven, L.P.; Bakkers, E.P.A.M.

    2013-01-01

    A quantum computer will have computational power beyond that of conventional computers, which can be exploited for solving important and complex problems, such as predicting the conformations of large biological molecules. Materials play a major role in this emerging technology, as they can enable

  4. Computational study of a High Pressure Turbine Nozzle/Blade Interaction

    Science.gov (United States)

    Kopriva, James; Laskowski, Gregory; Sheikhi, Reza

    2015-11-01

    A downstream high pressure turbine blade has been designed for this study to be coupled with the upstream uncooled nozzle of Arts and Rouvroit [1992]. The computational domain is first held to a pitch-line section that includes no centrifugal forces (linear sliding-mesh). The stage geometry is intended to study the fundamental nozzle/blade interaction in a computationally cost efficient manner. Blade/Nozzle count of 2:1 is designed to maintain computational periodic boundary conditions for the coupled problem. Next the geometry is extended to a fully 3D domain with endwalls to understand the impact of secondary flow structures. A set of systematic computational studies are presented to understand the impact of turbulence on the nozzle and down-stream blade boundary layer development, resulting heat transfer, and downstream wake mixing in the absence of cooling. Doing so will provide a much better understanding of stage mixing losses and wall heat transfer which, in turn, can allow for improved engine performance. Computational studies are performed using WALE (Wale Adapted Local Eddy), IDDES (Improved Delayed Detached Eddy Simulation), SST (Shear Stress Transport) models in Fluent.

  5. 6th International Conference on High Performance Scientific Computing

    CERN Document Server

    Phu, Hoang; Rannacher, Rolf; Schlöder, Johannes

    2017-01-01

    This proceedings volume highlights a selection of papers presented at the Sixth International Conference on High Performance Scientific Computing, which took place in Hanoi, Vietnam on March 16-20, 2015. The conference was jointly organized by the Heidelberg Institute of Theoretical Studies (HITS), the Institute of Mathematics of the Vietnam Academy of Science and Technology (VAST), the Interdisciplinary Center for Scientific Computing (IWR) at Heidelberg University, and the Vietnam Institute for Advanced Study in Mathematics, Ministry of Education The contributions cover a broad, interdisciplinary spectrum of scientific computing and showcase recent advances in theory, methods, and practical applications. Subjects covered numerical simulation, methods for optimization and control, parallel computing, and software development, as well as the applications of scientific computing in physics, mechanics, biomechanics and robotics, material science, hydrology, biotechnology, medicine, transport, scheduling, and in...

  6. A Novel Cloud Computing Algorithm of Security and Privacy

    Directory of Open Access Journals (Sweden)

    Chih-Yung Chen

    2013-01-01

    Full Text Available The emergence of cloud computing has simplified the flow of large-scale deployment distributed system of software suppliers; when issuing respective application programs in a sharing clouds service to different user, the management of material becomes more complex. Therefore, in multitype clouds service of trust environment, when enterprises face cloud computing, what most worries is the issue of security, but individual users are worried whether the privacy material will have an outflow risk. This research has mainly analyzed several different construction patterns of cloud computing, and quite relevant case in the deployment construction security of cloud computing by fit and unfit quality, and proposed finally an optimization safe deployment construction of cloud computing and security mechanism of material protection calculating method, namely, Global Authentication Register System (GARS, to reduce cloud material outflow risk. We implemented a system simulation to test the GARS algorithm of availability, security and performance. By experimental data analysis, the solutions of cloud computing security, and privacy derived from the research can be effective protection in cloud information security. Moreover, we have proposed cloud computing in the information security-related proposals that would provide related units for the development of cloud computing security practice.

  7. Optimization of Tube Current in Cone-beam Computed Tomography for the Detection of Vertical Root Fractures with Different Intracanal Materials.

    Science.gov (United States)

    Gaêta-Araujo, Hugo; Silva de Souza, Gabriela Queiroz; Freitas, Deborah Queiroz; de Oliveira-Santos, Christiano

    2017-10-01

    There is no consensus about the accuracy of cone-beam computed tomography (CBCT) for detecting vertical root fractures (VRFs), nor is there certainty about the isolated effect of different tube current parameters on the diagnosis of VRF through CBCT scans. This study aimed to evaluate how tube current affects the detection of VRF on CBCT examinations in the absence of intracanal materials and in the presence of gutta-percha (GP) and metal (MP) or fiberglass (FP) intracanal posts. The sample consisted of 320 CBCT scans of tooth roots with and without VRF divided into 8 groups: no fracture/no intracanal material; no fracture + GP; no fracture + MP; no fracture + FP; fracture/no intracanal material; fracture + GP; fracture + MP; fracture + FP. The scans were acquired with an OP300 unit using 4 different milliamperes (4 mA, 8 mA, 10 mA, 13 mA). Five oral radiologists analyzed the images. The area under the receiver operating characteristic curve (Az), sensitivity, specificity, positive and negative predictive values, and interobserver agreement were calculated. Diagnostic performance for the different milliamperes tested was similar for teeth without root filling materials or with FP. Teeth with GP and MP showed the highest Az values for 8 mA and 10 mA, respectively. For teeth with MP, specificity was significantly higher when 10 mA was used. For teeth without root filling materials or with FP, the use of a reduced milliampere does not seem to influence the detection of VRF in a significant manner. For teeth with GP and MP, an increased milliampere may lead to increased diagnostic performance. Copyright © 2017 American Association of Endodontists. Published by Elsevier Inc. All rights reserved.

  8. Composite materials with arbitrary geometry - computer analysis with MATMEC

    DEFF Research Database (Denmark)

    Nielsen, Lauge Fuglsang

    1999-01-01

    Text note for the Summer school on "Hydration and Microstructure of High Performance Concrete, held at Dept. Struct. Eng. and Materials, DTU.......Text note for the Summer school on "Hydration and Microstructure of High Performance Concrete, held at Dept. Struct. Eng. and Materials, DTU....

  9. Method and apparatus for modeling, visualization and analysis of materials

    KAUST Repository

    Aboulhassan, Amal

    2016-08-25

    A method, apparatus, and computer readable medium are provided for modeling of materials and visualization of properties of the materials. An example method includes receiving data describing a set of properties of a material, and computing, by a processor and based on the received data, geometric features of the material. The example method further includes extracting, by the processor, particle paths within the material based on the computed geometric features, and geometrically modeling, by the processor, the material using the geometric features and the extracted particle paths. The example method further includes generating, by the processor and based on the geometric modeling of the material, one or more visualizations regarding the material, and causing display, by a user interface, of the one or more visualizations.

  10. Automatized material and radioactivity flow control tool in decommissioning process

    International Nuclear Information System (INIS)

    Rehak, I.; Vasko, M.; Daniska, V.; Schultz, O.

    2009-01-01

    In this presentation the automatized material and radioactivity flow control tool in decommissioning process is discussed. It is concluded that: computer simulation of the decommissioning process is one of the important attributes of computer code Omega; one of the basic tools of computer optimisation of decommissioning waste processing are the tools of integral material and radioactivity flow; all the calculated parameters of materials are stored in each point of calculation process and they can be viewed; computer code Omega represents opened modular system, which can be improved; improvement of the module of optimisation of decommissioning waste processing will be performed in the frame of improvement of material procedures and scenarios.

  11. Research study of conjugate materials; Conjugate material no chosa kenkyu

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1998-03-01

    The paper reported an introductory research on possibilities of new glass `conjugate materials.` The report took up the structure and synthetic process of conjugate materials to be researched/developed, classified them according to structural elements on molecular, nanometer and cluster levels, and introduced the structures and functions. Further, as glasses with new functions to be proposed, the paper introduced transparent and high-strength glass used for houses and vehicles, light modulation glass which realizes energy saving and optical data processing, and environmentally functional glass which realizes environmental cleaning or high performance biosensor. An initial survey was also conducted on rights of intellectual property to be taken notice of in Japan and abroad in the present situation. Reports were summed up and introduced of Osaka National Research Institute, Electrotechnical Laboratory, and National Industrial Research Institute of Nagoya which are all carrying out leading studies of conjugate materials. 235 refs., 135 figs., 6 tabs.

  12. Radiopacity of dental restorative materials and cements

    International Nuclear Information System (INIS)

    Kang, Byung Chul; Yang, Hong So; Chung, Hyun Ju; Oh, Won Mann

    1994-01-01

    The radiopacity of six composite resins, three resin luting cements and ten filling materials were studied. The purpose was to obtain an indication of radiopacity value of different brands within each of these groups of materials and to show differences in radiopacities of filling materials and natural tooth structures. On radiographs, the optimal densities of standardized samples were determined by computer imaging system and radiopacity values of the materials were expressed in millimeter equivalent aluminum. Within to groups of materials studied, there was considerable variation in radiopacity. The composite resins of P-50, Zl00 and prisma AP. H displayed much higher radiopacities than aluminum. Panavia resin cement was shown to be similarly radiopaque to aluminum. Generally, the radiopacity of base and filling materials appeared to combined applications for restorative treatment of teeth, lower radiopacity can interfere with the diagnosis and detection of gaps near the restoration.

  13. Impact Compaction of a Granular Material

    Science.gov (United States)

    Fenton, Gregg; Asay, Blaine; Todd, Steve; Grady, Dennis

    2017-06-01

    The dynamic behavior of granular materials has importance to a variety of engineering applications. Although, the mechanical behavior of granular materials have been studied extensively for several decades, the dynamic behavior of these materials remains poorly understood. High-quality experimental data are needed to improve our general understanding of granular material compaction physics. This paper describes how an instrumented plunger impact system can be used to measure the compaction process for granular materials at high and controlled strain rates and subsequently used for computational modelling. The experimental technique relies on a gas-gun driven plunger system to generate a compaction wave through a volume of granular material. This volume of material has been redundantly instrumented along the bed length to track the progression of the compaction wave, and the piston displacement is measured with Photon Doppler Velocimetry (PDV). Using the gathered experimental data along with the initial material tap density, a granular material equation of state can be determined.

  14. Nuclear material shipment study

    International Nuclear Information System (INIS)

    Shepherd, E.W.

    1980-01-01

    The Radioactive Material Transport Assessment Study is expected to provide a flexible set of capabilities and useful information to the public, industry and government users by using a system design to assure obtaining high quality data from selected industry sources at acceptable cost. It is expected that the shipping record approach coupled with an efficient sampling strategy will accomplish this. The study is also designed to yield analytical capabilities and statistical output to serve public, industry and government users. The information provided by the study will make a valuable contribution to environmental and accident risk assessment, policy development and operational planning and management activities

  15. A Computer-Based Laboratory Project for the Study of Stimulus Generalization and Peak Shift

    Science.gov (United States)

    Derenne, Adam; Loshek, Eevett

    2009-01-01

    This paper describes materials designed for classroom projects on stimulus generalization and peak shift. A computer program (originally written in QuickBASIC) is used for data collection and a Microsoft Excel file with macros organizes the raw data on a spreadsheet and creates generalization gradients. The program is designed for use with human…

  16. Proceedings of the 3rd World Congress on Integrated Computational Materials Engineering (ICME 2015). Held in Colorado Springs, CO on May 31-June 4, 2015

    Science.gov (United States)

    2016-06-28

    Xin Sun - Proceedings 5f. WORK UNIT NUMBER 7. PERFORMING ORGANIZATION NAME(S) AND ADDRESS(ES) 8. PERFORMING ORGANIZATION The Minerals Metals...on Integrated Computational Materials Engineering (ICME) was organized by The Minerals , Metals, and Materials Society (TMS) and held in Colorado...Springs, Colorado from May 31- June 4, 2015. ONR support in the an1otmt of$15,000 was provided to support the planning , execution, and dissemination of

  17. Does computer use affect the incidence of distal arm pain? A one-year prospective study using objective measures of computer use

    DEFF Research Database (Denmark)

    Mikkelsen, Sigurd; Lassen, Christina Funch; Vilstrup, Imogen

    2012-01-01

    PURPOSE: To study how objectively recorded mouse and keyboard activity affects distal arm pain among computer workers. METHODS: Computer activities were recorded among 2,146 computer workers. For 52 weeks mouse and keyboard time, sustained activity, speed and micropauses were recorded with a soft......PURPOSE: To study how objectively recorded mouse and keyboard activity affects distal arm pain among computer workers. METHODS: Computer activities were recorded among 2,146 computer workers. For 52 weeks mouse and keyboard time, sustained activity, speed and micropauses were recorded...... with a software program installed on the participants' computers. Participants reported weekly pain scores via the software program for elbow, forearm and wrist/hand as well as in a questionnaire at baseline and 1-year follow up. Associations between pain development and computer work were examined for three pain...... were not risk factors for acute pain, nor did they modify the effects of mouse or keyboard time. Computer usage parameters were not associated with prolonged or chronic pain. A major limitation of the study was low keyboard times. CONCLUSION: Computer work was not related to the development...

  18. Digital optical computers at the optoelectronic computing systems center

    Science.gov (United States)

    Jordan, Harry F.

    1991-01-01

    The Digital Optical Computing Program within the National Science Foundation Engineering Research Center for Opto-electronic Computing Systems has as its specific goal research on optical computing architectures suitable for use at the highest possible speeds. The program can be targeted toward exploiting the time domain because other programs in the Center are pursuing research on parallel optical systems, exploiting optical interconnection and optical devices and materials. Using a general purpose computing architecture as the focus, we are developing design techniques, tools and architecture for operation at the speed of light limit. Experimental work is being done with the somewhat low speed components currently available but with architectures which will scale up in speed as faster devices are developed. The design algorithms and tools developed for a general purpose, stored program computer are being applied to other systems such as optimally controlled optical communication networks.

  19. A new numerical modelling method for deformation behaviour of metallic porous materials using X-ray computed microtomography

    Energy Technology Data Exchange (ETDEWEB)

    Doroszko, M., E-mail: m.doroszko@pb.edu.pl; Seweryn, A., E-mail: a.seweryn@pb.edu.pl

    2017-03-24

    Microtomographic devices have limited imaging accuracy and are often insufficient for proper mapping of small details of real objects (e.g. elements of material mesostructures). This paper describes a new method developed to compensate the effect of X-ray computed microtomography (micro-CT) inaccuracy in numerical modelling of the deformation process of porous sintered 316 L steel. The method involves modification of microtomographic images where the pore shapes are separated. The modification consists of the reconstruction of fissures and small pores omitted by micro-CT scanning due to the limited accuracy of the measuring device. It enables proper modelling of the tensile deformation process of porous materials. In addition, the proposed approach is compared to methods described in the available literature. As a result of numerical calculations, stress and strain distributions were obtained in deformed sintered 316 L steel. Based on the results, macroscopic stress-strain curves were received. Maximum principal stress distributions obtained by the proposed calculation model, indicated specific locations, where the stress reached a critical value, and fracture initiation occurred. These are bridges with small cross sections and notches in the shape of pores. Based on calculation results, the influence of the deformation mechanism of the material porous mesostructures on their properties at the macroscale is described.

  20. A new numerical modelling method for deformation behaviour of metallic porous materials using X-ray computed microtomography

    International Nuclear Information System (INIS)

    Doroszko, M.; Seweryn, A.

    2017-01-01

    Microtomographic devices have limited imaging accuracy and are often insufficient for proper mapping of small details of real objects (e.g. elements of material mesostructures). This paper describes a new method developed to compensate the effect of X-ray computed microtomography (micro-CT) inaccuracy in numerical modelling of the deformation process of porous sintered 316 L steel. The method involves modification of microtomographic images where the pore shapes are separated. The modification consists of the reconstruction of fissures and small pores omitted by micro-CT scanning due to the limited accuracy of the measuring device. It enables proper modelling of the tensile deformation process of porous materials. In addition, the proposed approach is compared to methods described in the available literature. As a result of numerical calculations, stress and strain distributions were obtained in deformed sintered 316 L steel. Based on the results, macroscopic stress-strain curves were received. Maximum principal stress distributions obtained by the proposed calculation model, indicated specific locations, where the stress reached a critical value, and fracture initiation occurred. These are bridges with small cross sections and notches in the shape of pores. Based on calculation results, the influence of the deformation mechanism of the material porous mesostructures on their properties at the macroscale is described.

  1. Machinability of CAD-CAM materials.

    Science.gov (United States)

    Chavali, Ramakiran; Nejat, Amir H; Lawson, Nathaniel C

    2017-08-01

    Although new materials are available for computer-aided design and computer-aided manufacturing (CAD-CAM) fabrication, limited information is available regarding their machinability. The depth of penetration of a milling tool into a material during a timed milling cycle may indicate its machinability. The purpose of this in vitro study was to compare the tool penetration rate for 2 polymer-containing CAD-CAM materials (Lava Ultimate and Enamic) and 2 ceramic-based CAD-CAM materials (e.max CAD and Celtra Duo). The materials were sectioned into 4-mm-thick specimens (n=5/material) and polished with 320-grit SiC paper. Each specimen was loaded into a custom milling apparatus. The apparatus pushed the specimens against a milling tool (E4D Tapered 2016000) rotating at 40 000 RPM with a constant force of 0.98 N. After a 6-minute timed milling cycle, the length of each milling cut was measured with image analysis software under a digital light microscope. Representative specimens and milling tools were examined with scanning electron microscopy (SEM) and energy dispersive x-ray spectroscopy. The penetration rate of Lava Ultimate (3.21 ±0.46 mm/min) and Enamic (2.53 ±0.57 mm/min) was significantly greater than that of e.max CAD (1.12 ±0.32 mm/min) or Celtra Duo (0.80 ±0.21 mm/min) materials. SEM observations showed little tool damage, regardless of material type. Residual material was found on the tools used with polymer-containing materials, and wear of the embedding medium was seen on the tools used with the ceramic-based materials. Edge chipping was noted on cuts made in the ceramic-based materials. Lava Ultimate and Enamic have greater machinability and less edge chipping than e.max CAD and Celtra Duo. Copyright © 2016 Editorial Council for the Journal of Prosthetic Dentistry. Published by Elsevier Inc. All rights reserved.

  2. Uncertainty analysis in Monte Carlo criticality computations

    International Nuclear Information System (INIS)

    Qi Ao

    2011-01-01

    Highlights: ► Two types of uncertainty methods for k eff Monte Carlo computations are examined. ► Sampling method has the least restrictions on perturbation but computing resources. ► Analytical method is limited to small perturbation on material properties. ► Practicality relies on efficiency, multiparameter applicability and data availability. - Abstract: Uncertainty analysis is imperative for nuclear criticality risk assessments when using Monte Carlo neutron transport methods to predict the effective neutron multiplication factor (k eff ) for fissionable material systems. For the validation of Monte Carlo codes for criticality computations against benchmark experiments, code accuracy and precision are measured by both the computational bias and uncertainty in the bias. The uncertainty in the bias accounts for known or quantified experimental, computational and model uncertainties. For the application of Monte Carlo codes for criticality analysis of fissionable material systems, an administrative margin of subcriticality must be imposed to provide additional assurance of subcriticality for any unknown or unquantified uncertainties. Because of a substantial impact of the administrative margin of subcriticality on economics and safety of nuclear fuel cycle operations, recently increasing interests in reducing the administrative margin of subcriticality make the uncertainty analysis in criticality safety computations more risk-significant. This paper provides an overview of two most popular k eff uncertainty analysis methods for Monte Carlo criticality computations: (1) sampling-based methods, and (2) analytical methods. Examples are given to demonstrate their usage in the k eff uncertainty analysis due to uncertainties in both neutronic and non-neutronic parameters of fissionable material systems.

  3. Collaboration between J-PARC and computing science

    International Nuclear Information System (INIS)

    Nakatani, Takeshi; Inamura, Yasuhiro

    2010-01-01

    Many world-forefront experimental apparatuses are under construction at Materials and Life Science Facility of Japan Proton Accelerator Research Complex (J-PARC), and new experimental methods supported by the computer facility are under development towards practical use. Many problems, however, remains to be developed as a large open use facility under the Low for Promotion of Public Utilization. Some of them need the cooperation of experimental scientists and computer scientists to be solved. Present status of the computing ability at Materials and Life Science Facility of J-PARC, and research results expected to be brought by the collaboration of experimental- and computer-scientists are described. (author)

  4. NASA Computational Case Study: The Flight of Friendship 7

    Science.gov (United States)

    Simpson, David G.

    2012-01-01

    In this case study, we learn how to compute the position of an Earth-orbiting spacecraft as a function of time. As an exercise, we compute the position of John Glenn's Mercury spacecraft Friendship 7 as it orbited the Earth during the third flight of NASA's Mercury program.

  5. Computer-aided Detection of Lung Cancer on Chest Radiographs: Effect on Observer Performance

    NARCIS (Netherlands)

    de Hoop, Bartjan; de Boo, Diederik W.; Gietema, Hester A.; van Hoorn, Frans; Mearadji, Banafsche; Schijf, Laura; van Ginneken, Bram; Prokop, Mathias; Schaefer-Prokop, Cornelia

    2010-01-01

    Purpose: To assess how computer-aided detection (CAD) affects reader performance in detecting early lung cancer on chest radiographs. Materials and Methods: In this ethics committee-approved study, 46 individuals with 49 computed tomographically (CT)-detected and histologically proved lung cancers

  6. Torsional strength of computer-aided design/computer-aided manufacturing-fabricated esthetic orthodontic brackets.

    Science.gov (United States)

    Alrejaye, Najla; Pober, Richard; Giordano Ii, Russell

    2017-01-01

    To fabricate orthodontic brackets from esthetic materials and determine their fracture resistance during archwire torsion. Computer-aided design/computer-aided manufacturing technology (Cerec inLab, Sirona) was used to mill brackets with a 0.018 × 0.025-inch slot. Materials used were Paradigm MZ100 and Lava Ultimate resin composite (3M ESPE), Mark II feldspathic porcelain (Vita Zahnfabrik), and In-Ceram YZ zirconia (Vita Zahnfabrik). Ten brackets of each material were subjected to torque by a 0.018 × 0.025-inch stainless steel archwire (G&H) using a specially designed apparatus. The average moments and degrees of torsion necessary to fracture the brackets were determined and compared with those of commercially available alumina brackets, Mystique MB (Dentsply GAC). The YZ brackets were statistically significantly stronger than any other tested material in their resistance to torsion (P brackets. Resistance of MZ100 and Lava Ultimate composite resin brackets to archwire torsion was comparable to commercially available alumina ceramic brackets.

  7. Animating Instructional Materials in Computer Education: An Approach to Designing and Teaching Concepts in Data Structures Using LATEX

    Directory of Open Access Journals (Sweden)

    Damilola Osikoya

    2012-08-01

    Full Text Available Animation gives a different perception on what is being visually presented. Research has shown that students are likely to understand what is being taught from the combination of animation and text than just with text. Students easily understand scientific concepts in narrative and animated forms. Data structure is a way of storing and arranging data. The efficacy of searching these stored data is very important, so is it vital that they are stored with the right algorithm. This paper presents animations designed to support teaching in computer education. Our main focus is to present controlled animated instructional materials in teaching topics in data structures. We have created three scientifically animated instructional materials in data structures consisting of the Stacks, Queues and Trees. These scientific spheres have been chosen to demonstrate the basic ideas of this work, because of its simplicity in representing the animations. We hope to develop reasonable sets of instructional material of different subject areas that will be stored in a database repository. These are intended to be delivered to students through an e-learning website and/or Mobile phones to support them with additional learning opportunities.

  8. CITAstudio: Computation in Architecture 2015

    DEFF Research Database (Denmark)

    Nicholas, Paul; Ayres, Phil

    2016-01-01

    CITAstudio yearbook. CITAstudio: Computation in Architecture is a two year International Master's Programme at The Royal Danish Academy of Fine Arts, School of Architecture. With a focus on digital design and material fabrication the programme questions how computation is changing our spatial...

  9. Enabling Technologies for High-Throughput Screening of Nano-Porous Materials: Collaboration with the Nanoporous Materials Genome Center

    Energy Technology Data Exchange (ETDEWEB)

    Schmidt, Jordan [Univ. of Wisconsin, Madison, WI (United States). Dept. of Chemistry

    2016-01-21

    The overarching goal of this research was to develop new methodologies to enable the accurate and efficient modeling of complex materials using computer simulations. Using inter-molecular interaction energies calculated via an accurate but computationally expensive approach (symmetry-adapted perturbation theory), we parameterized efficient next-generation “force fields” to utilize in subsequent simulations. Since the resulting force fields incorporate much of the relevant physics of inter-molecular interactions, they consequently exhibit high transferability from one material to another. This transferability enables the modeling of a wide range of novel materials without additional computational cost. While this approach is quite general, a particular emphasis of this research involved applications to so-called “metal-organic framework”(MOF) materials relevant to energy-intensive gas separations. We focused specifically on CO2/N2 selectivity, which is a key metric for post combustion CO2 capture efforts at coal-fired power plants. The gas adsorption capacities and selectivity of the MOFs can be tailored via careful functionalization. We have demonstrated that our force fields exhibit predictive accuracy for a wide variety of functionalized MOFs, thus opening the door for the computational design of “tailored” materials for particular separations. Finally, we have also demonstrated the importance of accounting for the presence of reactive contaminant species when evaluating the performance of MOFs in practical applications.

  10. Study of the application of a near-real-time materials accountancy system for a model plutonium conversion plants

    International Nuclear Information System (INIS)

    Ihara, Hitoshi; Ikawa, Koji

    1986-11-01

    An assessment was done on the potential capability of a Near-Real-Time materials accountancy system for a model plutonium conversion plant. To this end, a computer simulation system, DYSAS-C, has been developed and evaluated through this assessment study. This study showed that N.R.T.A system could be used not only as a good operator's accounting system but also as a useful inspectorate's system to detect an abrupt diversion. It also showed, however, that more elaborated NRTA system which have not yet evaluated in this study should be considerered when we wish to improve of detecting protracted diversion. (author)

  11. Developing Higher-Order Materials Knowledge Systems

    Science.gov (United States)

    Fast, Anthony Nathan

    2011-12-01

    Advances in computational materials science and novel characterization techniques have allowed scientists to probe deeply into a diverse range of materials phenomena. These activities are producing enormous amounts of information regarding the roles of various hierarchical material features in the overall performance characteristics displayed by the material. Connecting the hierarchical information over disparate domains is at the crux of multiscale modeling. The inherent challenge of performing multiscale simulations is developing scale bridging relationships to couple material information between well separated length scales. Much progress has been made in the development of homogenization relationships which replace heterogeneous material features with effective homogenous descriptions. These relationships facilitate the flow of information from lower length scales to higher length scales. Meanwhile, most localization relationships that link the information from a from a higher length scale to a lower length scale are plagued by computationally intensive techniques which are not readily integrated into multiscale simulations. The challenge of executing fully coupled multiscale simulations is augmented by the need to incorporate the evolution of the material structure that may occur under conditions such as material processing. To address these challenges with multiscale simulation, a novel framework called the Materials Knowledge System (MKS) has been developed. This methodology efficiently extracts, stores, and recalls microstructure-property-processing localization relationships. This approach is built on the statistical continuum theories developed by Kroner that express the localization of the response field at the microscale using a series of highly complex convolution integrals, which have historically been evaluated analytically. The MKS approach dramatically improves the accuracy of these expressions by calibrating the convolution kernels in these

  12. Computer training, present and future.

    Science.gov (United States)

    Smith, G. A.

    1972-01-01

    The products of educational firms today lead toward a multimedia approach to the education and training of commercial programmers and systems analysts. Computer-assisted instruction or CAI is a relatively new medium to augment the other media. The government use of computers is discussed together with the importance of computer pretests. Pretests can aid in determining a person's ability to absorb a particular instructional level. The material presented in a number of computer courses is listed.

  13. Advances in electronic materials

    CERN Document Server

    Kasper, Erich; Grimmeiss, Hermann G

    2008-01-01

    This special-topic volume, Advances in Electronic Materials, covers various fields of materials research such as silicon, silicon-germanium hetero-structures, high-k materials, III-V semiconductor alloys and organic materials, as well as nano-structures for spintronics and photovoltaics. It begins with a brief summary of the formative years of microelectronics; now the keystone of information technology. The latter remains one of the most important global technologies, and is an extremely complex subject-area. Although electronic materials are primarily associated with computers, the internet

  14. Hybrid Composite Material and Solid Particle Erosion Studies

    Science.gov (United States)

    Chellaganesh, D.; Khan, M. Adam; Ashif, A. Mohamed; Ragul Selvan, T.; Nachiappan, S.; Winowlin Jappes, J. T.

    2018-04-01

    Composite is one of the predominant material for most challenging engineering components. Most of the components are in the place of automobile structure, aircraft structures, and wind turbine blade and so on. At the same all the components are indulged to mechanical loading. Recent research on composite material are machinability, wear, tear and corrosion studies. One of the major issue on recent research was solid particle air jet erosion. In this paper hybrid composite material with and without filler. The fibre are in the combination of hemp – kevlar (60:40 wt.%) as reinforcement using epoxy as a matrix. The natural material palm and coconut shell are used as filler materials in the form of crushed powder. The process parameter involved are air jet velocity, volume of erodent and angle of impingement. Experiment performed are in eight different combinations followed from 2k (k = 3) factorial design. From the investigation surface morphology was studied using electron microscope. Mass change with respect to time are used to calculate wear rate and the influence of the process parameters. While solid particle erosion the hard particle impregnates in soft matrix material. Influence of filler material has reduced the wear and compared to plain natural composite material.

  15. Computational Science at the Argonne Leadership Computing Facility

    Science.gov (United States)

    Romero, Nichols

    2014-03-01

    The goal of the Argonne Leadership Computing Facility (ALCF) is to extend the frontiers of science by solving problems that require innovative approaches and the largest-scale computing systems. ALCF's most powerful computer - Mira, an IBM Blue Gene/Q system - has nearly one million cores. How does one program such systems? What software tools are available? Which scientific and engineering applications are able to utilize such levels of parallelism? This talk will address these questions and describe a sampling of projects that are using ALCF systems in their research, including ones in nanoscience, materials science, and chemistry. Finally, the ways to gain access to ALCF resources will be presented. This research used resources of the Argonne Leadership Computing Facility at Argonne National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under contract DE-AC02-06CH11357.

  16. Virtual Reality for Materials Design Laboratory

    Data.gov (United States)

    Federal Laboratory Consortium — The purpose is to research and develop materials through applied virtual reality to enable interactive "materials-by-design." Extensive theoretical and computational...

  17. Computer mapping as an aid in air-pollution studies: Montreal region study

    Energy Technology Data Exchange (ETDEWEB)

    Granger, J M

    1972-01-01

    Through the use of computer-mapping programs, an operational technique has been designed which allows an almost-instant appraisal of the intensity of atmospheric pollution in an urban region on the basis of epiphytic sensitivity. The epiphytes considered are essentially lichens and mosses growing on trees. This study was applied to the Montreal region, with 349 samplings statiions distributed nearly uniformly. Computer graphics of the findings are included in the appendix.

  18. Exascale Co-design for Modeling Materials in Extreme Environments

    Energy Technology Data Exchange (ETDEWEB)

    Germann, Timothy C. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2014-07-08

    Computational materials science has provided great insight into the response of materials under extreme conditions that are difficult to probe experimentally. For example, shock-induced plasticity and phase transformation processes in single-crystal and nanocrystalline metals have been widely studied via large-scale molecular dynamics simulations, and many of these predictions are beginning to be tested at advanced 4th generation light sources such as the Advanced Photon Source (APS) and Linac Coherent Light Source (LCLS). I will describe our simulation predictions and their recent verification at LCLS, outstanding challenges in modeling the response of materials to extreme mechanical and radiation environments, and our efforts to tackle these as part of the multi-institutional, multi-disciplinary Exascale Co-design Center for Materials in Extreme Environments (ExMatEx). ExMatEx has initiated an early and deep collaboration between domain (computational materials) scientists, applied mathematicians, computer scientists, and hardware architects, in order to establish the relationships between algorithms, software stacks, and architectures needed to enable exascale-ready materials science application codes within the next decade. We anticipate that we will be able to exploit hierarchical, heterogeneous architectures to achieve more realistic large-scale simulations with adaptive physics refinement, and are using tractable application scale-bridging proxy application testbeds to assess new approaches and requirements. Such current scale-bridging strategies accumulate (or recompute) a distributed response database from fine-scale calculations, in a top-down rather than bottom-up multiscale approach.

  19. Development of a materials data base for modeling

    International Nuclear Information System (INIS)

    Iwata, S.; Ashino, T.; Ishino, S.

    1988-01-01

    Materials selection for fusion reactors requires a materials data base and a set of methods to estimate material properties in a ''virtual'' fusion reactor. This estimation process, namely, modeling, is analyzed as compromising of design requirements, available data bases and methods of estimation, and a concept of an ideal computer system to support this modeling process is proposed. The limitations of a commercial DBMS (Data Base Management System) to handle sophisticated materials data are described in accordance with our experiences. Secondly, ways to manipulate analytical expressions are discussed as the next step for computer assisted modeling. Finally, an advanced method is presented which is able to manage models and data in the same manner without paying attention to annoying rules compelled by constraints of using computers. (orig.)

  20. Portland cement versus MTA as a root-end filling material. A pilot study.

    Science.gov (United States)

    da Silva, Sérgio Ribeiro; da Silva Neto, José Dias; Veiga, Daniela Francescato; Schnaider, Taylor Brandão; Ferreira, Lydia Masako

    2015-02-01

    To assess periradicular lesions clinically and by computed tomography (CT) after endodontic surgery using either Portland cement or mineral trioxide aggregate (MTA) as a root-end filling material. Three patients diagnosed with periradicular lesions by cone-beam CT underwent endodontic surgery with root-end filling. Patient A was treated with MTA as the root-end filling material, patient B was treated with Portland cement and patient C had two teeth treated, one with MTA and the other with Portland cement. Six months after surgery, the patients were assessed clinically and by CT scan and the obtained results were compared. Periradicular tissue regeneration was observed in all cases, with no significant differences in bone formation when comparing the use of MTA and Portland cement as root-end filling materials. Both mineral trioxide aggregate and Portland cement were successful in the treatment of periradicular lesions.