Effect of Screen Reading and Reading from Printed Out Material on Student Success and Permanency in Introduction to Computer Lesson

ERIC Educational Resources Information Center

Tuncer, Murat; Bahadir, Ferdi

2014-01-01

In this study, the effect of screen reading and reading from printed out material on student success and permanency in Introduction to Computer Lesson is investigated. Study group of the research consists of 78 freshman students registered in Erzincan University Refahiye Vocational School Post Service department. Study groups of research consist…

Computational predictions of energy materials using density functional theory

NASA Astrophysics Data System (ADS)

Jain, Anubhav; Shin, Yongwoo; Persson, Kristin A.

2016-01-01

In the search for new functional materials, quantum mechanics is an exciting starting point. The fundamental laws that govern the behaviour of electrons have the possibility, at the other end of the scale, to predict the performance of a material for a targeted application. In some cases, this is achievable using density functional theory (DFT). In this Review, we highlight DFT studies predicting energy-related materials that were subsequently confirmed experimentally. The attributes and limitations of DFT for the computational design of materials for lithium-ion batteries, hydrogen production and storage materials, superconductors, photovoltaics and thermoelectric materials are discussed. In the future, we expect that the accuracy of DFT-based methods will continue to improve and that growth in computing power will enable millions of materials to be virtually screened for specific applications. Thus, these examples represent a first glimpse of what may become a routine and integral step in materials discovery.

Flexible 2D RF Nanoelectronics based on Layered Semiconductor Transistor (NBIT III)

DTIC Science & Technology

2016-11-11

Experimental and computational studies in multidisciplinary fields of electrical, mechanical engineering , and materials science were conducted to achieve...plan for this project. Experimental and computational studies in multidisciplinary fields of electrical, mechanical engineering , and materials...electrostatic or physisorption gating, defect engineering , and substitutional doping during the growth. These methods result in uniform doping or composition

The Effects of Computer-Assisted Material on Students' Cognitive Levels, Misconceptions and Attitudes Towards Science

ERIC Educational Resources Information Center

Cepni, Salih; Tas, Erol; Kose, Sacit

2006-01-01

The purpose of this study was to investigate the effects of a Computer-Assisted Instruction Material (CAIM) related to "photosynthesis" topic on student cognitive development, misconceptions and attitudes. The study conducted in 2002-2003 academic year and was carried out in two different classes taught by the same teacher, in which…

Solutions Unlimited: Delphi Study on Policy Issues in the Introduction and Management of Computers in the Classroom. Research Report 90.

ERIC Educational Resources Information Center

White, Deborah; Rampy, Leah

The Agency for Instructional Television (AIT) has established a consortium of 42 state, provincial, and local educational agencies to develop computer/video materials in problem-solving, prepare inservice materials, and define and conduct policy studies. The purpose of this study, which focuses on the last task, was two-fold: (1) to identify…

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

ERIC Educational Resources Information Center

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…

Computational Fatigue Life Analysis of Carbon Fiber Laminate

NASA Astrophysics Data System (ADS)

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.

Computational Proficiency and Algorithmic Learning of Sixth-Graders Using DMP Materials: A Formative Evaluation. Technical Report No. 401.

ERIC Educational Resources Information Center

Wiles, Clyde

Two questions were investigated in this study: (1) How did the computational proficiency of sixth graders who had one year's experience with Developing Mathematical Processes (DMP) materials compare with an equivalent group of students who used the usual textbook program; and (2) What occurs when sixth graders study algorithms as sequences of rule…

First-Principles Design of Novel Catalytic and Chemoresponsive Materials

NASA Astrophysics Data System (ADS)

Roling, Luke T.

An emerging trend in materials design is the use of computational chemistry tools to accelerate materials discovery and implementation. In particular, the parallel nature of computational models enables high-throughput screening approaches that would be laborious and time-consuming with experiments alone, and can be useful for identifying promising candidate materials for experimental synthesis and evaluation. Additionally, atomic-scale modeling allows researchers to obtain a detailed understanding of phenomena invisible to many current experimental techniques. In this thesis, we highlight mechanistic studies and successes in catalyst design for heterogeneous electrochemical reactions, discussing both anode and cathode chemistries. In particular, we evaluate the properties of a new class of Pd-Pt core-shell and hollow nanocatalysts toward the oxygen reduction reaction. We do not limit our study to electrochemical reactivity, but also consider these catalysts in a broader context by performing in-depth studies of their stability at elevated temperatures as well as investigating the mechanisms by which they are able to form. We also present fundamental surface science studies, investigating graphene formation and H2 dissociation, which are processes of both fundamental and practical interest in many catalytic applications. Finally, we extend our materials design paradigm outside the field of catalysis to develop and apply a model for the detection of small chemical analytes by chemoresponsive liquid crystals, and offer several predictions for improving the detection of small chemicals. A close connection between computation, synthesis, and experimental evaluation is essential to the work described herein, as computations are used to gain fundamental insight into experimental observations, and experiments and synthesis are in turn used to validate predictions of material activities from computational models.

Computational predictions of zinc oxide hollow structures

NASA Astrophysics Data System (ADS)

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.

Parameters Free Computational Characterization of Defects in Transition Metal Oxides with Diffusion Quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Santana, Juan A.; Krogel, Jaron T.; Kent, Paul R.; Reboredo, Fernando

Materials based on transition metal oxides (TMO's) are among the most challenging systems for computational characterization. Reliable and practical computations are possible by directly solving the many-body problem for TMO's with quantum Monte Carlo (QMC) methods. These methods are very computationally intensive, but recent developments in algorithms and computational infrastructures have enabled their application to real materials. We will show our efforts on the application of the diffusion quantum Monte Carlo (DMC) method to study the formation of defects in binary and ternary TMO and heterostructures of TMO. We will also outline current limitations in hardware and algorithms. This work is supported by the Materials Sciences & Engineering Division of the Office of Basic Energy Sciences, U.S. Department of Energy (DOE).

Computational Materials Science | Materials Science | NREL

Science.gov Websites

of water splitting and fuel cells Nanoparticles for thermal storage New Materials for High-Capacity Theoretical Methodologies for Studying Complex Materials Contact Stephan Lany Staff Scientist Dr. Lany is a

Studies of neutron and proton nuclear activation in low-Earth orbit

NASA Technical Reports Server (NTRS)

Laird, C. E.

1982-01-01

The expected induced radioactivity of experimental material in low Earth orbit was studied for characteristics of activating particles such as cosmic rays, high energy Earth albedo neutrons, trapped protons, and secondary protons and neutrons. The activation cross sections for the production of long lived radioisotopes and other existing nuclear data appropriate to the study of these reactions were compiled. Computer codes which are required to calculate the expected activation of orbited materials were developed. The decreased computer code used to predict the activation of trapped protons of materials placed in the expected orbits of LDEF and Spacelab II. Techniques for unfolding the fluxes of activating particles from the measured activation of orbited materials are examined.

PAGOSA physics manual

DOE Office of Scientific and Technical Information (OSTI.GOV)

Weseloh, Wayne N.; Clancy, Sean P.; Painter, James W.

2010-08-01

PAGOSA is a computational fluid dynamics computer program developed at Los Alamos National Laboratory (LANL) for the study of high-speed compressible flow and high-rate material deformation. PAGOSA is a three-dimensional Eulerian finite difference code, solving problems with a wide variety of equations of state (EOSs), material strength, and explosive modeling options.

Computer modelling of solid alkali metal carboxylates

NASA Astrophysics Data System (ADS)

Barreto, L. S.; Mort, K. A.; Jackson, R. A.; Alves, O. L.

2000-11-01

A computational study of solid lithium acetate dihydrate and anhydrous sodium acetate is presented. Interatomic potentials are obtained by empirical fitting to experimental structural data for both materials and the resulting potentials were found to be transferable to different phases of the same materials, giving good agreement with the experimental structure.

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

NASA Astrophysics Data System (ADS)

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.

A review of combined experimental and computational procedures for assessing biopolymer structure–process–property relationships

PubMed Central

Gronau, Greta; Krishnaji, Sreevidhya T.; Kinahan, Michelle E.; Giesa, Tristan; Wong, Joyce Y.; Kaplan, David L.; Buehler, Markus J.

2013-01-01

Tailored biomaterials with tunable functional properties are desirable for many applications ranging from drug delivery to regenerative medicine. To improve the predictability of biopolymer materials functionality, multiple design parameters need to be considered, along with appropriate models. In this article we review the state of the art of synthesis and processing related to the design of biopolymers, with an emphasis on the integration of bottom-up computational modeling in the design process. We consider three prominent examples of well-studied biopolymer materials – elastin, silk, and collagen – and assess their hierarchical structure, intriguing functional properties and categorize existing approaches to study these materials. We find that an integrated design approach in which both experiments and computational modeling are used has rarely been applied for these materials due to difficulties in relating insights gained on different length- and time-scales. In this context, multiscale engineering offers a powerful means to accelerate the biomaterials design process for the development of tailored materials that suit the needs posed by the various applications. The combined use of experimental and computational tools has a very broad applicability not only in the field of biopolymers, but can be exploited to tailor the properties of other polymers and composite materials in general. PMID:22938765

A review of combined experimental and computational procedures for assessing biopolymer structure-process-property relationships.

PubMed

Gronau, Greta; Krishnaji, Sreevidhya T; Kinahan, Michelle E; Giesa, Tristan; Wong, Joyce Y; Kaplan, David L; Buehler, Markus J

2012-11-01

Tailored biomaterials with tunable functional properties are desirable for many applications ranging from drug delivery to regenerative medicine. To improve the predictability of biopolymer materials functionality, multiple design parameters need to be considered, along with appropriate models. In this article we review the state of the art of synthesis and processing related to the design of biopolymers, with an emphasis on the integration of bottom-up computational modeling in the design process. We consider three prominent examples of well-studied biopolymer materials - elastin, silk, and collagen - and assess their hierarchical structure, intriguing functional properties and categorize existing approaches to study these materials. We find that an integrated design approach in which both experiments and computational modeling are used has rarely been applied for these materials due to difficulties in relating insights gained on different length- and time-scales. In this context, multiscale engineering offers a powerful means to accelerate the biomaterials design process for the development of tailored materials that suit the needs posed by the various applications. The combined use of experimental and computational tools has a very broad applicability not only in the field of biopolymers, but can be exploited to tailor the properties of other polymers and composite materials in general. Copyright © 2012 Elsevier Ltd. All rights reserved.

Finite Dimensional Approximations for Continuum Multiscale Problems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Berlyand, Leonid

2017-01-24

The completed research project concerns the development of novel computational techniques for modeling nonlinear multiscale physical and biological phenomena. Specifically, it addresses the theoretical development and applications of the homogenization theory (coarse graining) approach to calculation of the effective properties of highly heterogenous biological and bio-inspired materials with many spatial scales and nonlinear behavior. This theory studies properties of strongly heterogeneous media in problems arising in materials science, geoscience, biology, etc. Modeling of such media raises fundamental mathematical questions, primarily in partial differential equations (PDEs) and calculus of variations, the subject of the PI’s research. The focus of completed researchmore » was on mathematical models of biological and bio-inspired materials with the common theme of multiscale analysis and coarse grain computational techniques. Biological and bio-inspired materials offer the unique ability to create environmentally clean functional materials used for energy conversion and storage. These materials are intrinsically complex, with hierarchical organization occurring on many nested length and time scales. The potential to rationally design and tailor the properties of these materials for broad energy applications has been hampered by the lack of computational techniques, which are able to bridge from the molecular to the macroscopic scale. The project addressed the challenge of computational treatments of such complex materials by the development of a synergistic approach that combines innovative multiscale modeling/analysis techniques with high performance computing.« less

Evaluation of stress intensity factors for bi-material interface cracks using displacement jump methods

NASA Astrophysics Data System (ADS)

Nehar, K. C.; Hachi, B. E.; Cazes, F.; Haboussi, M.

2017-12-01

The aim of the present work is to investigate the numerical modeling of interfacial cracks that may appear at the interface between two isotropic elastic materials. The extended finite element method is employed to analyze brittle and bi-material interfacial fatigue crack growth by computing the mixed mode stress intensity factors (SIF). Three different approaches are introduced to compute the SIFs. In the first one, mixed mode SIF is deduced from the computation of the contour integral as per the classical J-integral method, whereas a displacement method is used to evaluate the SIF by using either one or two displacement jumps located along the crack path in the second and third approaches. The displacement jump method is rather classical for mono-materials, but has to our knowledge not been used up to now for a bi-material. Hence, use of displacement jump for characterizing bi-material cracks constitutes the main contribution of the present study. Several benchmark tests including parametric studies are performed to show the effectiveness of these computational methodologies for SIF considering static and fatigue problems of bi-material structures. It is found that results based on the displacement jump methods are in a very good agreement with those of exact solutions, such as for the J-integral method, but with a larger domain of applicability and a better numerical efficiency (less time consuming and less spurious boundary effect).

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dag, Serkan; Yildirim, Bora; Sabuncuoglu, Baris

The objective of this study is to develop crack growth analysis methods for functionally graded materials (FGMs) subjected to mode I cyclic loading. The study presents finite elements based computational procedures for both two and three dimensional problems to examine fatigue crack growth in functionally graded materials. Developed methods allow the computation of crack length and generation of crack front profile for a graded medium subjected to fluctuating stresses. The results presented for an elliptical crack embedded in a functionally graded medium, illustrate the competing effects of ellipse aspect ratio and material property gradation on the fatigue crack growth behavior.

Computational materials design of crystalline solids.

PubMed

Butler, Keith T; Frost, Jarvist M; Skelton, Jonathan M; Svane, Katrine L; Walsh, Aron

2016-11-07

The modelling of materials properties and processes from first principles is becoming sufficiently accurate as to facilitate the design and testing of new systems in silico. Computational materials science is both valuable and increasingly necessary for developing novel functional materials and composites that meet the requirements of next-generation technology. A range of simulation techniques are being developed and applied to problems related to materials for energy generation, storage and conversion including solar cells, nuclear reactors, batteries, fuel cells, and catalytic systems. Such techniques may combine crystal-structure prediction (global optimisation), data mining (materials informatics) and high-throughput screening with elements of machine learning. We explore the development process associated with computational materials design, from setting the requirements and descriptors to the development and testing of new materials. As a case study, we critically review progress in the fields of thermoelectrics and photovoltaics, including the simulation of lattice thermal conductivity and the search for Pb-free hybrid halide perovskites. Finally, a number of universal chemical-design principles are advanced.

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

PubMed

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.

Academic Computing at Florida A&M University. A Case Study.

ERIC Educational Resources Information Center

Hunter, Beverly; Kearsley, Greg

This case study is one of a series on academic computing at minority institutions which is designed to assist educators at other such institutions in identifying academic computing needs, establishing realistic goals, organizing a staff, and selecting materials. Following a brief description of the purpose and background of the overall study, the…

A new constitutive model for simulation of softening, plateau, and densification phenomena for trabecular bone under compression.

PubMed

Lee, Chi-Seung; Lee, Jae-Myung; Youn, BuHyun; Kim, Hyung-Sik; Shin, Jong Ki; Goh, Tae Sik; Lee, Jung Sub

2017-01-01

A new type of constitutive model and its computational implementation procedure for the simulation of a trabecular bone are proposed in the present study. A yield surface-independent Frank-Brockman elasto-viscoplastic model is introduced to express the nonlinear material behavior such as softening beyond yield point, plateau, and densification under compressive loads. In particular, the hardening- and softening-dominant material functions are introduced and adopted in the plastic multiplier to describe each nonlinear material behavior separately. In addition, the elasto-viscoplastic model is transformed into an implicit type discrete model, and is programmed as a user-defined material subroutine in commercial finite element analysis code. In particular, the consistent tangent modulus method is proposed to improve the computational convergence and to save computational time during finite element analysis. Through the developed material library, the nonlinear stress-strain relationship is analyzed qualitatively and quantitatively, and the simulation results are compared with the results of compression test on the trabecular bone to validate the proposed constitutive model, computational method, and material library. Copyright © 2016 Elsevier Ltd. All rights reserved.

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

NASA Astrophysics Data System (ADS)

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.

Computing Fiber/Matrix Interfacial Effects In SiC/RBSN

NASA Technical Reports Server (NTRS)

Goldberg, Robert K.; Hopkins, Dale A.

1996-01-01

Computational study conducted to demonstrate use of boundary-element method in analyzing effects of fiber/matrix interface on elastic and thermal behaviors of representative laminated composite materials. In study, boundary-element method implemented by Boundary Element Solution Technology - Composite Modeling System (BEST-CMS) computer program.

Pedagogical Content Knowledge in Teaching Material

ERIC Educational Resources Information Center

Saeli, Mara; Perrenet, Jacob; Jochems, Wim M. G.; Zwaneveld, Bert

2012-01-01

The scope of this article is to understand to what extent Computer Science teachers can find support for their Pedagogical Content Knowledge (PCK) in teaching material. We report the results of a study in which PCK is used as framework to develop a research instrument to examine three high school computer science textbooks, with special focus on…

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.

PubMed

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.

The Implementation of Blended Learning Using Android-Based Tutorial Video in Computer Programming Course II

NASA Astrophysics Data System (ADS)

Huda, C.; Hudha, M. N.; Ain, N.; Nandiyanto, A. B. D.; Abdullah, A. G.; Widiaty, I.

2018-01-01

Computer programming course is theoretical. Sufficient practice is necessary to facilitate conceptual understanding and encouraging creativity in designing computer programs/animation. The development of tutorial video in an Android-based blended learning is needed for students’ guide. Using Android-based instructional material, students can independently learn anywhere and anytime. The tutorial video can facilitate students’ understanding about concepts, materials, and procedures of programming/animation making in detail. This study employed a Research and Development method adapting Thiagarajan’s 4D model. The developed Android-based instructional material and tutorial video were validated by experts in instructional media and experts in physics education. The expert validation results showed that the Android-based material was comprehensive and very feasible. The tutorial video was deemed feasible as it received average score of 92.9%. It was also revealed that students’ conceptual understanding, skills, and creativity in designing computer program/animation improved significantly.

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

NASA Astrophysics Data System (ADS)

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.

2017-11-01

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.

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

NASA Astrophysics Data System (ADS)

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.

Using Computer-Assisted Instruction to Enhance Achievement of English Language Learners

ERIC Educational Resources Information Center

Keengwe, Jared; Hussein, Farhan

2014-01-01

Computer-assisted instruction (CAI) in English-Language environments offer practice time, motivates students, enhance student learning, increase authentic materials that students can study, and has the potential to encourage teamwork between students. The findings from this particular study suggested that students who used computer assisted…

Ontological and Epistemological Issues Regarding Climate Models and Computer Experiments

NASA Astrophysics Data System (ADS)

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 object and target systems) and some arguments for the claim that materiality entails some inferential advantage to traditional experimentation. I maintain that Parker’s account of the ontology of computer simulations has some interesting though potentially problematic implications regarding conventional distinctions between abstract and concrete methods of inquiry. With respect to her account of materiality, I outline and defend an alternative account, posited by Mary Morgan (2002, 2003, 2005), which holds that ontological similarity between target and object systems confers some epistemological advantage to traditional forms of experimental inquiry.

Organic Materials For Optical Switching

NASA Technical Reports Server (NTRS)

Cardelino, Beatriz H.

1993-01-01

Equations predict properties of candidate materials. Report presents results of theoretical study of nonlinear optical properties of organic materials. Such materials used in optical switching devices for computers and telecommunications, replacing electronic switches. Optical switching potentially offers extremely high information throughout in compact hardware.

An Investigation on Teaching Materials Used in Social Studies Lesson

ERIC Educational Resources Information Center

Saglam, Halil Ibrahim

2011-01-01

The purpose of this study is to analyze the teaching materials employed during social studies lessons on the basis of certain variables. Specifically, the researcher tried to find out whether teachers' gender, service length, having a personal computer, receiving an in-service training regarding the use of teaching materials, having an interest on…

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

ERIC Educational Resources Information Center

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…

Meta-Analysis of the Minimalist Training Model

ERIC Educational Resources Information Center

Ginns, Paul; Hollender, Nina; Reimann, Peter

2006-01-01

This article reviews research on the Minimalist instructional design model, a learner-centred approach to the design of instructional materials such as computer program manuals or on-line help. Studies in this paradigm have typically compared minimalist materials against traditional "system-centred" materials. Additionally, some studies have…

Religious Studies as a Test-Case For Computer-Assisted Instruction In The Humanities.

ERIC Educational Resources Information Center

Jones, Bruce William

Experiences with computer-assisted instructional (CAI) programs written for religious studies indicate that CAI has contributions to offer the humanities and social sciences. The usefulness of the computer for presentation, drill and review of factual material and its applicability to quantifiable data is well accepted. There now exist…

Learning Disabilities and the Auditory and Visual Matching Computer Program

ERIC Educational Resources Information Center

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…

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Perahia, Dvora; Grest, Gary S.

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 studiesmore » 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.« less

Multi-Physics Computational Grains (MPCGs): Newly-Developed Accurate and Efficient Numerical Methods for Micromechanical Modeling of Multifunctional Materials and Composites

NASA Astrophysics Data System (ADS)

Bishay, Peter L.

This study presents a new family of highly accurate and efficient computational methods for modeling the multi-physics of multifunctional materials and composites in the micro-scale named "Multi-Physics Computational Grains" (MPCGs). Each "mathematical grain" has a random polygonal/polyhedral geometrical shape that resembles the natural shapes of the material grains in the micro-scale where each grain is surrounded by an arbitrary number of neighboring grains. The physics that are incorporated in this study include: Linear Elasticity, Electrostatics, Magnetostatics, Piezoelectricity, Piezomagnetism and Ferroelectricity. However, the methods proposed here can be extended to include more physics (thermo-elasticity, pyroelectricity, electric conduction, heat conduction, etc.) in their formulation, different analysis types (dynamics, fracture, fatigue, etc.), nonlinearities, different defect shapes, and some of the 2D methods can also be extended to 3D formulation. We present "Multi-Region Trefftz Collocation Grains" (MTCGs) as a simple and efficient method for direct and inverse problems, "Trefftz-Lekhnitskii Computational Gains" (TLCGs) for modeling porous and composite smart materials, "Hybrid Displacement Computational Grains" (HDCGs) as a general method for modeling multifunctional materials and composites, and finally "Radial-Basis-Functions Computational Grains" (RBFCGs) for modeling functionally-graded materials, magneto-electro-elastic (MEE) materials and the switching phenomena in ferroelectric materials. The first three proposed methods are suitable for direct numerical simulation (DNS) of the micromechanics of smart composite/porous materials with non-symmetrical arrangement of voids/inclusions, and provide minimal effort in meshing and minimal time in computations, since each grain can represent the matrix of a composite and can include a pore or an inclusion. The last three methods provide stiffness matrix in their formulation and hence can be readily implemented in a finite element routine. Several numerical examples are provided to show the ability and accuracy of the proposed methods to determine the effective material properties of different types of piezo-composites, and detect the damage-prone sites in a microstructure under certain loading types. The last method (RBFCGs) is also suitable for modeling the switching phenomena in ferro-materials (ferroelectric, ferromagnetic, etc.) after incorporating a certain nonlinear constitutive model and a switching criterion. Since the interaction between grains during loading cycles has a profound influence on the switching phenomena, it is important to simulate the grains with geometrical shapes that are similar to the real shapes of grains as seen in lab experiments. Hence the use of the 3D RBFCGs, which allow for the presence of all the six variants of the constitutive relations, together with the randomly generated crystallographic axes in each grain, as done in the present study, is considered to be the most realistic model that can be used for the direct mesoscale numerical simulation (DMNS) of polycrystalline ferro-materials.

Hollow glass for insulating layers

NASA Astrophysics Data System (ADS)

Merticaru, Andreea R.; Moagar-Poladian, Gabriel

1999-03-01

Common porous materials, some of which will be considered in the chapters of this book, include concrete, paper, ceramics, clays, porous semiconductors, chromotography materials, and natural materials like coral, bone, sponges, rocks and shells. Porous materials can also be reactive, such as in charcoal gasification, acid rock dissolution, catalyst deactivation and concrete. This study continues the investigations about the properties of, so-called, hollow glass. In this paper is presented a computer simulation approach in which the thermo-mechanical behavior of a 3D microstructure is directly computed. In this paper a computer modeling approach of porous glass is presented. One way to test the accuracy of the reconstructed microstructures is to computed their physical properties and compare to experimental measurement on equivalent systems. In this view, we imagine a new type of porous type of glass designed as buffer layer in multilayered printed boards in ICs. Our glass is a variable material with a variable pore size and surface area. The porosity could be tailored early from the deposition phases that permitting us to keep in a reasonable balance the dielectric constant and thermal conductivity.

Parents' Regulation and Self-Regulation and Performance in Children with Intellectual Disability in Problem-Solving Using Physical Materials or Computers

ERIC Educational Resources Information Center

Nader-Grosbois, Nathalie; Lefevre, Nathalie

2012-01-01

This study compared mothers and fathers' regulation with respect to 29 children with intellectual disability (ID) and 30 typically developing (TD) children, matched on their mental age (MA), as they solved eight tasks using physical materials and computers. Seven parents' regulatory strategies were coded as they supported their child's…

MO200: a model for evaluation safeguards through material accountability for a 200 tonne per year mixed-oxide fuel-rod fabrication plant

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sandborn, R.H.

1976-01-01

M0200, a computer simulation model, was used to investigate the safeguarding of plutonium dioxide. The computer program operating the model was constructed so that replicate runs could provide data for statistical analysis of the distributions of the randomized variables. The plant model was divided into material balance areas associated with definable unit processes. Indicators of plant operations studied were modified end-of-shift material balances, end-of-blend errors formed by closing material balances between blends, and cumulative sums of the differences between actual and expected performances. (auth)

Review of the synergies between computational modeling and experimental characterization of materials across length scales

DOE PAGES

Dingreville, Rémi; Karnesky, Richard A.; Puel, Guillaume; ...

2015-11-16

With the increasing interplay between experimental and computational approaches at multiple length scales, new research directions are emerging in materials science and computational mechanics. Such cooperative interactions find many applications in the development, characterization and design of complex material systems. This manuscript provides a broad and comprehensive overview of recent trends in which predictive modeling capabilities are developed in conjunction with experiments and advanced characterization to gain a greater insight into structure–property relationships and study various physical phenomena and mechanisms. The focus of this review is on the intersections of multiscale materials experiments and modeling relevant to the materials mechanicsmore » community. After a general discussion on the perspective from various communities, the article focuses on the latest experimental and theoretical opportunities. Emphasis is given to the role of experiments in multiscale models, including insights into how computations can be used as discovery tools for materials engineering, rather than to “simply” support experimental work. This is illustrated by examples from several application areas on structural materials. In conclusion this manuscript ends with a discussion on some problems and open scientific questions that are being explored in order to advance this relatively new field of research.« less

Computational discovery of extremal microstructure families

PubMed Central

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

Complex Materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cooper, Valentino

2014-04-17

Valentino Cooper uses some of the world's most powerful computing to understand how materials work at subatomic levels, studying breakthroughs such as piezoelectrics, which convert mechanical stress to electrical energy.

Complex Materials

ScienceCinema

Cooper, Valentino

2018-05-16

Valentino Cooper uses some of the world's most powerful computing to understand how materials work at subatomic levels, studying breakthroughs such as piezoelectrics, which convert mechanical stress to electrical energy.

Inquiry-Based Learning Case Studies for Computing and Computing Forensic Students

ERIC Educational Resources Information Center

Campbell, Jackie

2012-01-01

Purpose: The purpose of this paper is to describe and discuss the use of specifically-developed, inquiry-based learning materials for Computing and Forensic Computing students. Small applications have been developed which require investigation in order to de-bug code, analyse data issues and discover "illegal" behaviour. The applications…

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

ERIC Educational Resources Information Center

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…

CAD/CAM (Computer Aided Design/Computer Aided Manufacture). A Brief Guide to Materials in the Library of Congress.

ERIC Educational Resources Information Center

Havas, George D.

This brief guide to materials in the Library of Congress (LC) on computer aided design and/or computer aided manufacturing lists reference materials and other information sources under 13 headings: (1) brief introductions; (2) LC subject headings used for such materials; (3) textbooks; (4) additional titles; (5) glossaries and handbooks; (6)…

Experimental and Analytical Studies for a Computational Materials Program

NASA Technical Reports Server (NTRS)

Knauss, W. G.

1999-01-01

The studies supported by Grant NAG1-1780 were directed at providing physical data on polymer behavior that would form the basis for computationally modeling these types of materials. Because of ongoing work in polymer characterization this grant supported part of a larger picture in this regard. Efforts went into two combined areas of their time dependent mechanical response characteristics: Creep properties on the one hand, subject to different volumetric changes (nonlinearly viscoelastic behavior) and time or frequency dependence of dilatational material behavior. The details of these endeavors are outlined sufficiently in the two appended publications, so that no further description of the effort is necessary.

Pattern recognition with "materials that compute".

PubMed

Fang, Yan; Yashin, Victor V; Levitan, Steven P; Balazs, Anna C

2016-09-01

Driven by advances in materials and computer science, researchers are attempting to design systems where the computer and material are one and the same entity. Using theoretical and computational modeling, we design a hybrid material system that can autonomously transduce chemical, mechanical, and electrical energy to perform a computational task in a self-organized manner, without the need for external electrical power sources. Each unit in this system integrates a self-oscillating gel, which undergoes the Belousov-Zhabotinsky (BZ) reaction, with an overlaying piezoelectric (PZ) cantilever. The chemomechanical oscillations of the BZ gels deflect the PZ layer, which consequently generates a voltage across the material. When these BZ-PZ units are connected in series by electrical wires, the oscillations of these units become synchronized across the network, where the mode of synchronization depends on the polarity of the PZ. We show that the network of coupled, synchronizing BZ-PZ oscillators can perform pattern recognition. The "stored" patterns are set of polarities of the individual BZ-PZ units, and the "input" patterns are coded through the initial phase of the oscillations imposed on these units. The results of the modeling show that the input pattern closest to the stored pattern exhibits the fastest convergence time to stable synchronization behavior. In this way, networks of coupled BZ-PZ oscillators achieve pattern recognition. Further, we show that the convergence time to stable synchronization provides a robust measure of the degree of match between the input and stored patterns. Through these studies, we establish experimentally realizable design rules for creating "materials that compute."

Developing Computational Thinking through Grounded Embodied Cognition

ERIC Educational Resources Information Center

Fadjo, Cameron Lawrence

2012-01-01

Two studies were conducted to examine the use of grounded embodied pedagogy, construction of Imaginary Worlds (Study 1), and context of instructional materials (Study 2) for developing learners' Computational Thinking (CT) Skills and Concept knowledge during the construction of digital artifacts using Scratch, a block-based programming…

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

PubMed

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.

Electronic Structure Theory | Materials Science | NREL

Science.gov Websites

design and discover materials for energy applications. This includes detailed studies of the physical computing. Key Research Areas Materials by Design NREL leads the U.S. Department of Energy's Center for Next Generation of Materials by Design, which incorporates metastability and synthesizability. Learn more about

Materials Science Research | Materials Science | NREL

Science.gov Websites

Structure Theory We use high-performance computing to design and discover materials for energy, and to study structure of surfaces and critical interfaces. Images of red and yellow particles Materials Discovery Our by traditional targeted experiments. Photo of a stainless steel piece of equipment with multiple

Simulation of ceramic materials relevant for nuclear waste management: Case of La1-xEuxPO4 solid solution

NASA Astrophysics Data System (ADS)

Kowalski, Piotr M.; Ji, Yaqi; Li, Yan; Arinicheva, Yulia; Beridze, George; Neumeier, Stefan; Bukaemskiy, Andrey; Bosbach, Dirk

2017-02-01

Using powerful computational resources and state-of-the-art methods of computational chemistry we contribute to the research on novel nuclear waste forms by providing atomic scale description of processes that govern the structural incorporation and the interactions of radionuclides in host materials. Here we present various results of combined computational and experimental studies on La1-xEuxPO4 monazite-type solid solution. We discuss the performance of DFT + U method with the Hubbard U parameter value derived ab initio, and the derivation of various structural, thermodynamic and radiation-damage related properties. We show a correlation between the cation displacement probabilities and the solubility data, indicating that the binding of cations is the driving factor behind both processes. The combined atomistic modeling and experimental studies result in a superior characterization of the investigated material.

"Games Are Made for Fun": Lessons on the Effects of Concept Maps in the Classroom Use of Computer Games

ERIC Educational Resources Information Center

Charsky, Dennis; Ressler, William

2011-01-01

Does using a computer game improve students' motivation to learn classroom material? The current study examined students' motivation to learn history concepts while playing a commercial, off-the-shelf computer game, Civilization III. The study examined the effect of using conceptual scaffolds to accompany game play. Students from three ninth-grade…

Solar heating and cooling technical data and systems analysis

NASA Technical Reports Server (NTRS)

Christensen, D. L.

1976-01-01

The accomplishments of a project to study solar heating and air conditioning are outlined. Presentation materials (data packages, slides, charts, and visual aids) were developed. Bibliographies and source materials on materials and coatings, solar water heaters, systems analysis computer models, solar collectors and solar projects were developed. Detailed MIRADS computer formats for primary data parameters were developed and updated. The following data were included: climatic, architectural, topography, heating and cooling equipment, thermal loads, and economics. Data sources in each of these areas were identified as well as solar radiation data stations and instruments.

Materials Frontiers to Empower Quantum Computing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Taylor, Antoinette Jane; Sarrao, John Louis; Richardson, Christopher

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 originsmore » 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.« less

Computational Challenges in the Analysis of Petrophysics Using Microtomography and Upscaling

NASA Astrophysics Data System (ADS)

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.

Neuromorphic Computing – From Materials Research to Systems Architecture Roundtable

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schuller, Ivan K.; Stevens, Rick; Pino, Robinson

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 basedmore » 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.« less

A Feasibility Study of the Flare-Cylinder Configuration as a Reentry Body Shape for an Intermediate Range Ballistic Missile

NASA Technical Reports Server (NTRS)

Garland, B. J.; Hall, J. R.

1958-01-01

A study has been made of a flare-cylinder configuration to investigate its feasibility as a reentry body of an intermediate range ballistic missile. Factors considered were heating, weight, stability, and impact velocity. A series of trajectories covering the possible range of weight-drag ratios were computed for simple truncated nose shapes of varying pointedness, and hence varying weight-drag ratios. Four trajectories were chosen for detailed temperature computation from among those trajectories estimated to be possible. Temperature calculations were made for both "conventional" (for example, copper, Inconel, and stainless steel) and "unconventional" (for example, beryllium and graphite) materials. Results of the computations showed that an impact Mach number of 0.5 was readily obtainable for a body constructed from conventional materials. A substantial increase in subsonic impact velocity above a Mach number of 0.5 was possible without exceeding material temperature limits. A weight saving of up to 134 pounds out of 822 was possible with unconventional materials. This saving represents 78 percent of the structural weight. Supersonic impact would require construction of the body from unconventional materials but appeared to be well within the range of attainability.

Computer-Enriched Instruction (CEI) Is Better for Preview Material Instead of Review Material: An Example of a Biostatistics Chapter, the Central Limit Theorem

ERIC Educational Resources Information Center

See, Lai-Chu; Huang, Yu-Hsun; Chang, Yi-Hu; Chiu, Yeo-Ju; Chen, Yi-Fen; Napper, Vicki S.

2010-01-01

This study examines the timing using computer-enriched instruction (CEI), before or after a traditional lecture to determine cross-over effect, period effect, and learning effect arising from sequencing of instruction. A 2 x 2 cross-over design was used with CEI to teach central limit theorem (CLT). Two sequences of graduate students in nursing…

Feasibility studies on explosive detection and homeland security applications using a neutron and x-ray combined computed tomography system

NASA Astrophysics Data System (ADS)

Sinha, V.; Srivastava, A.; Lee, H. K.; Liu, X.

2013-05-01

The successful creation and operation of a neutron and X-ray combined computed tomography (NXCT) system has been demonstrated by researchers at the Missouri University of Science and Technology. The NXCT system has numerous applications in the field of material characterization and object identification in materials with a mixture of atomic numbers represented. Presently, the feasibility studies have been performed for explosive detection and homeland security applications, particularly in concealed material detection and determination of the light atomic number materials. These materials cannot be detected using traditional X-ray imaging. The new system has the capability to provide complete structural and compositional information due to the complementary nature of X-ray and neutron interactions with materials. The design of the NXCT system facilitates simultaneous and instantaneous imaging operation, promising enhanced detection capabilities of explosive materials, low atomic number materials and illicit materials for homeland security applications. In addition, a sample positioning system allowing the user to remotely and automatically manipulate the sample makes the system viable for commercial applications. Several explosives and weapon simulants have been imaged and the results are provided. The fusion algorithms which combine the data from the neutron and X-ray imaging produce superior images. This paper is a compete overview of the NXCT system for feasibility studies of explosive detection and homeland security applications. The design of the system, operation, algorithm development, and detection schemes are provided. This is the first combined neutron and X-ray computed tomography system in operation. Furthermore, the method of fusing neutron and X-ray images together is a new approach which provides high contrast images of the desired object. The system could serve as a standardized tool in nondestructive testing of many applications, especially in explosives detection and homeland security research.

Are X-rays the key to integrated computational materials engineering?

DOE PAGES

Ice, Gene E.

2015-11-01

The ultimate dream of materials science is to predict materials behavior from composition and processing history. Owing to the growing power of computers, this long-time dream has recently found expression through worldwide excitement in a number of computation-based thrusts: integrated computational materials engineering, materials by design, computational materials design, three-dimensional materials physics and mesoscale physics. However, real materials have important crystallographic structures at multiple length scales, which evolve during processing and in service. Moreover, real materials properties can depend on the extreme tails in their structural and chemical distributions. This makes it critical to map structural distributions with sufficient resolutionmore » to resolve small structures and with sufficient statistics to capture the tails of distributions. For two-dimensional materials, there are high-resolution nondestructive probes of surface and near-surface structures with atomic or near-atomic resolution that can provide detailed structural, chemical and functional distributions over important length scales. Furthermore, there are no nondestructive three-dimensional probes with atomic resolution over the multiple length scales needed to understand most materials.« less

Higher-Order Adaptive Finite-Element Methods for Kohn-Sham Density Functional Theory

DTIC Science & Technology

2012-07-03

systems studied, we observe diminishing returns in computational savings beyond the sixth-order for accuracies commensurate with chemi- cal accuracy...calculations. Further, we demonstrate the capability of the proposed approach to compute the electronic structure of materials systems contain- ing a...benchmark systems studied, we observe diminishing returns in computational savings beyond the sixth-order for accuracies commensurate with chemical accuracy

Effect of Material Ion Exchanges on the Mechanical Stiffness Properties and Shear Deformation of Hydrated Cement Material Chemistry Structure C-S-H Jennite -- A Computational Modeling Study

NASA Astrophysics Data System (ADS)

Adebiyi, Babatunde Mattew

Material properties and performance are governed by material molecular chemistry structures and molecular level interactions. Methods to understand relationships between the material properties and performance and their correlation to the molecular level chemistry and morphology, and thus find ways of manipulating and adjusting matters at the atomistic level in order to improve material performance, are required. A computational material modeling methodology is investigated and demonstrated for a key cement hydrated component material chemistry structure of Calcium-Silicate-Hydrate (C-S-H) Jennite in this work. The effect of material ion exchanges on the mechanical stiffness properties and shear deformation behavior of hydrated cement material chemistry structure of Calcium Silicate Hydrate (C-S-H) Jennite was studied. Calcium ions were replaced with Magnesium ions in Jennite structure of the C-S-H gel. Different level of substitution of the ions was used. The traditional Jennite structure was obtained from the American Mineralogist Crystal Structure Database and super cells of the structures were created using a Molecular Dynamics Analyzer and Visualizer Material Studio. Molecular dynamics parameters used in the modeling analysis were determined by carrying out initial dynamic studies. 64 unit cell of C-S-H Jennite was used in material modeling analysis studies based on convergence results obtained from the elastic modulus and total energies. NVT forcite dynamics using COMPASS force field based on 200 ps dynamics time was used to determine mechanical modulus of the traditional C-S-H gel and the Magnesium ion modified structures. NVT Discover dynamics using COMPASS forcefield was used in the material modeling studies to investigate the influence of ionic exchange on the shear deformation of the associated material chemistry structures. A prior established quasi-static deformation method to emulate shear deformation of C-S-H material chemistry structure that is based on a triclinic crystal structure was used, by deforming the triclinic crystal structure at 0.2 degree per time step for 75 steps of deformation. It was observed that there is a decrease in the total energies of the systems as the percentage of magnesium ion increases in the C-S-H Jennite molecular structure systems. Investigation of effect of ion exchange on the elastic modulus shows that the elastic stiffness modulus tends to decrease as the amount of Mg in the systems increases, using either COMPASS or universal force field. On the other hand, shear moduli obtained after deforming the structures computed from the stress-strain curve obtained from material modeling increases as the amount of Mg increases in the system. The present investigations also showed that ultimate shear stress obtained from predicted shear stress---strain also increases with amount of Mg in the chemistry structure. Present study clearly demonstrates that computational material modeling following molecular dynamics analysis methodology is an effective way to predict and understand the effective material chemistry and additive changes on the stiffness and deformation characteristics in cementitious materials, and the results suggest that this method can be extended to other materials.

Composite panel development at JPL

NASA Technical Reports Server (NTRS)

Mcelroy, Paul; Helms, Rich

1988-01-01

Parametric computer studies can be use in a cost effective manner to determine optimized composite mirror panel designs. An InterDisciplinary computer Model (IDM) was created to aid in the development of high precision reflector panels for LDR. The materials properties, thermal responses, structural geometries, and radio/optical precision are synergistically analyzed for specific panel designs. Promising panels designs are fabricated and tested so that comparison with panel test results can be used to verify performance prediction models and accommodate design refinement. The iterative approach of computer design and model refinement with performance testing and materials optimization has shown good results for LDR panels.

Computer programs to assist in high resolution thermal denaturation and circular dichroism studies on nucleic acids

PubMed Central

Goodman, Thomas C.; Hardies, Stephen C.; Cortez, Carlos; Hillen, Wolfgang

1981-01-01

Computer programs are described that direct the collection, processing, and graphical display of numerical data obtained from high resolution thermal denaturation (1-3) and circular dichroism (4) studies. Besides these specific applications, the programs may also be useful, either directly or as programming models, in other types of spectrophotometric studies employing computers, programming languages, or instruments similar to those described here (see Materials and Methods). PMID:7335498

Material parameter computation for multi-layered vocal fold models.

PubMed

Schmidt, Bastian; Stingl, Michael; Leugering, Günter; Berry, David A; Döllinger, Michael

2011-04-01

Today, the prevention and treatment of voice disorders is an ever-increasing health concern. Since many occupations rely on verbal communication, vocal health is necessary just to maintain one's livelihood. Commonly applied models to study vocal fold vibrations and air flow distributions are self sustained physical models of the larynx composed of artificial silicone vocal folds. Choosing appropriate mechanical parameters for these vocal fold models while considering simplifications due to manufacturing restrictions is difficult but crucial for achieving realistic behavior. In the present work, a combination of experimental and numerical approaches to compute material parameters for synthetic vocal fold models is presented. The material parameters are derived from deformation behaviors of excised human larynges. The resulting deformations are used as reference displacements for a tracking functional to be optimized. Material optimization was applied to three-dimensional vocal fold models based on isotropic and transverse-isotropic material laws, considering both a layered model with homogeneous material properties on each layer and an inhomogeneous model. The best results exhibited a transversal-isotropic inhomogeneous (i.e., not producible) model. For the homogeneous model (three layers), the transversal-isotropic material parameters were also computed for each layer yielding deformations similar to the measured human vocal fold deformations.

Computational Screening of 2D Materials for Photocatalysis.

PubMed

Singh, Arunima K; Mathew, Kiran; Zhuang, Houlong L; Hennig, Richard G

2015-03-19

Two-dimensional (2D) materials exhibit a range of extraordinary electronic, optical, and mechanical properties different from their bulk counterparts with potential applications for 2D materials emerging in energy storage and conversion technologies. In this Perspective, we summarize the recent developments in the field of solar water splitting using 2D materials and review a computational screening approach to rapidly and efficiently discover more 2D materials that possess properties suitable for solar water splitting. Computational tools based on density-functional theory can predict the intrinsic properties of potential photocatalyst such as their electronic properties, optical absorbance, and solubility in aqueous solutions. Computational tools enable the exploration of possible routes to enhance the photocatalytic activity of 2D materials by use of mechanical strain, bias potential, doping, and pH. We discuss future research directions and needed method developments for the computational design and optimization of 2D materials for photocatalysis.

Alternative Delivery Systems for the Computer-Aided Instruction Study Management System (CAISMS).

ERIC Educational Resources Information Center

Nievergelt, Jurg; And Others

The Computer-Assisted Instruction Study Management System (CAISMS) was developed and implemented on the PLATO system to monitor and guide student study of text materials. It administers assignments, gives quizzes, and automatically keeps track of a student's progress. This report describes CAISMS and several hypothetical implementations of CAISMS…

Terahertz computed tomography of NASA thermal protection system materials

NASA Astrophysics Data System (ADS)

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

2012-05-01

A terahertz (THz) 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 m3 (1 ft3) with no safety concerns as for x-ray computed tomography. In this study, the THz-CT system was evaluated for its ability to detect and characterize 1) an embedded void in Space Shuttle external fuel tank thermal protection system (TPS) foam material and 2) impact damage in a TPS configuration under consideration for use in NASA's multi-purpose Orion crew module (CM). Micro-focus X-ray CT is utilized to characterize the flaws and provide a baseline for which to compare the THz CT results.

Analysis of cured carbon-phenolic decomposition products to investigate the thermal decomposition of nozzle materials

NASA Technical Reports Server (NTRS)

Thompson, James M.; Daniel, Janice D.

1989-01-01

The development of a mass spectrometer/thermal analyzer/computer (MS/TA/Computer) system capable of providing simultaneous thermogravimetry (TG), differential thermal analysis (DTA), derivative thermogravimetry (DTG) and evolved gas detection and analysis (EGD and EGA) under both atmospheric and high pressure conditions is described. The combined system was used to study the thermal decomposition of the nozzle material that constitutes the throat of the solid rocket boosters (SRB).

Microscale Electromagnetic Heating in Heterogeneous Energetic Materials Based on X-ray Computed Tomography

NASA Astrophysics Data System (ADS)

Kort-Kamp, W. J. M.; Cordes, N. L.; Ionita, A.; Glover, B. B.; Duque, A. L. Higginbotham; Perry, W. L.; Patterson, B. M.; Dalvit, D. A. R.; Moore, D. S.

2016-04-01

Electromagnetic stimulation of energetic materials provides a noninvasive and nondestructive tool for detecting and identifying explosives. We combine structural information based on x-ray computed tomography, experimental dielectric data, and electromagnetic full-wave simulations to study microscale electromagnetic heating of realistic three-dimensional heterogeneous explosives. We analyze the formation of electromagnetic hot spots and thermal gradients in the explosive-binder mesostructures and compare the heating rate for various binder systems.

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

DTIC Science & Technology

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

Analytical studies of the Space Shuttle orbiter nose-gear tire

NASA Technical Reports Server (NTRS)

Noor, Ahmed K.; Tanner, John A.; Peters, Jeanne M.; Robinson, Martha P.

1991-01-01

A computational procedure is presented for evaluating the analytic sensitivity derivatives of the tire response with respect to material and geometrical properties of the tire. The tire is modeled by using a two-dimensional laminated anisotropic shell theory with the effects of variation in material and geometric parameters included. The computational procedure is applied to the case of the Space Shuttle orbiter nose-gear tire subjected to uniform inflation pressure. Numerical results are presented which show the sensitivity of the different tire response quantities to variations in the material characteristics of both the cord and rubber.

Opportunities for Computational Discovery in Basic Energy Sciences

NASA Astrophysics Data System (ADS)

Pederson, Mark

2011-03-01

An overview of the broad-ranging support of computational physics and computational science within the Department of Energy Office of Science will be provided. Computation as the third branch of physics is supported by all six offices (Advanced Scientific Computing, Basic Energy, Biological and Environmental, Fusion Energy, High-Energy Physics, and Nuclear Physics). Support focuses on hardware, software and applications. Most opportunities within the fields of~condensed-matter physics, chemical-physics and materials sciences are supported by the Officeof Basic Energy Science (BES) or through partnerships between BES and the Office for Advanced Scientific Computing. Activities include radiation sciences, catalysis, combustion, materials in extreme environments, energy-storage materials, light-harvesting and photovoltaics, solid-state lighting and superconductivity.~ A summary of two recent reports by the computational materials and chemical communities on the role of computation during the next decade will be provided. ~In addition to materials and chemistry challenges specific to energy sciences, issues identified~include a focus on the role of the domain scientist in integrating, expanding and sustaining applications-oriented capabilities on evolving high-performance computing platforms and on the role of computation in accelerating the development of innovative technologies. ~~

Junior High Computer Studies: Teacher Resource Manual.

ERIC Educational Resources Information Center

Alberta Dept. of Education, Edmonton. Curriculum Branch.

This manual is designed to help classroom teachers in Alberta, Canada implement the Junior High Computer Studies Program. The first eight sections cover the following material: (1) introduction to the teacher resource manual; (2) program rationale and philosophy; (3) general learner expectations; (4) program framework and flexibility; (5) program…

End-user satisfaction of a patient education tool manual versus computer-generated tool.

PubMed

Tronni, C; Welebob, E

1996-01-01

This article reports a nonexperimental comparative study of end-user satisfaction before and after implementation of a vendor supplied computerized system (Micromedex, Inc) for providing up-to-date patient instructions regarding diseases, injuries, procedures, and medications. The purpose of this research was to measure the satisfaction of nurses who directly interact with a specific patient educational software application and to compare user satisfaction with manual versus computer generated materials. A computing satisfaction questionnaire that uses a scale of 1 to 5 (1 being the lowest) was used to measure end-user computing satisfaction in five constructs: content, accuracy, format, ease of use, and timeliness. Summary statistics were used to calculate mean ratings for each of the questionnaire's 12 items and for each of the five constructs. Mean differences between the ratings before and after implementation of the five constructs were significant by paired t test. Total user satisfaction improved with the computerized system, and the computer generated materials were given a higher rating than were the manual materials. Implications of these findings are discussed.

Pattern recognition with “materials that compute”

PubMed Central

Fang, Yan; Yashin, Victor V.; Levitan, Steven P.; Balazs, Anna C.

2016-01-01

Driven by advances in materials and computer science, researchers are attempting to design systems where the computer and material are one and the same entity. Using theoretical and computational modeling, we design a hybrid material system that can autonomously transduce chemical, mechanical, and electrical energy to perform a computational task in a self-organized manner, without the need for external electrical power sources. Each unit in this system integrates a self-oscillating gel, which undergoes the Belousov-Zhabotinsky (BZ) reaction, with an overlaying piezoelectric (PZ) cantilever. The chemomechanical oscillations of the BZ gels deflect the PZ layer, which consequently generates a voltage across the material. When these BZ-PZ units are connected in series by electrical wires, the oscillations of these units become synchronized across the network, where the mode of synchronization depends on the polarity of the PZ. We show that the network of coupled, synchronizing BZ-PZ oscillators can perform pattern recognition. The “stored” patterns are set of polarities of the individual BZ-PZ units, and the “input” patterns are coded through the initial phase of the oscillations imposed on these units. The results of the modeling show that the input pattern closest to the stored pattern exhibits the fastest convergence time to stable synchronization behavior. In this way, networks of coupled BZ-PZ oscillators achieve pattern recognition. Further, we show that the convergence time to stable synchronization provides a robust measure of the degree of match between the input and stored patterns. Through these studies, we establish experimentally realizable design rules for creating “materials that compute.” PMID:27617290

Large-Scale Computation of Nuclear Magnetic Resonance Shifts for Paramagnetic Solids Using CP2K.

PubMed

Mondal, Arobendo; Gaultois, Michael W; Pell, Andrew J; Iannuzzi, Marcella; Grey, Clare P; Hutter, Jürg; Kaupp, Martin

2018-01-09

Large-scale computations of nuclear magnetic resonance (NMR) shifts for extended paramagnetic solids (pNMR) are reported using the highly efficient Gaussian-augmented plane-wave implementation of the CP2K code. Combining hyperfine couplings obtained with hybrid functionals with g-tensors and orbital shieldings computed using gradient-corrected functionals, contact, pseudocontact, and orbital-shift contributions to pNMR shifts are accessible. Due to the efficient and highly parallel performance of CP2K, a wide variety of materials with large unit cells can be studied with extended Gaussian basis sets. Validation of various approaches for the different contributions to pNMR shifts is done first for molecules in a large supercell in comparison with typical quantum-chemical codes. This is then extended to a detailed study of g-tensors for extended solid transition-metal fluorides and for a series of complex lithium vanadium phosphates. Finally, lithium pNMR shifts are computed for Li 3 V 2 (PO 4 ) 3 , for which detailed experimental data are available. This has allowed an in-depth study of different approaches (e.g., full periodic versus incremental cluster computations of g-tensors and different functionals and basis sets for hyperfine computations) as well as a thorough analysis of the different contributions to the pNMR shifts. This study paves the way for a more-widespread computational treatment of NMR shifts for paramagnetic materials.

Berkeley Lab - Materials Sciences Division

Science.gov Websites

Computational Study of Excited-State Phenomena in Energy Materials Center for X-ray Optics MSD Facilities Ion Excited-State Phenomena in Energy Materials Center for X-ray Optics MSD Facilities Ion Beam Analysis Behavior of Lithium Metal across a Rigid Block Copolymer Electrolyte Membrane. Journal of the

The potential for fast van der Waals computations for layered materials using a Lifshitz model

NASA Astrophysics Data System (ADS)

Zhou, Yao; Pellouchoud, Lenson A.; Reed, Evan J.

2017-06-01

Computation of the van der Waals (vdW) interactions plays a crucial role in the study of layered materials. The adiabatic-connection fluctuation-dissipation theorem within random phase approximation (ACFDT-RPA) has been empirically reported to be the most accurate of commonly used methods, but it is limited to small systems due to its computational complexity. Without a computationally tractable vdW correction, fictitious strains are often introduced in the study of multilayer heterostructures, which, we find, can change the vdW binding energy by as much as 15%. In this work, we employed for the first time a defined Lifshitz model to provide the vdW potentials for a spectrum of layered materials orders of magnitude faster than the ACFDT-RPA for representative layered material structures. We find that a suitably defined Lifshitz model gives the correlation component of the binding energy to within 8-20% of the ACFDT-RPA calculations for a variety of layered heterostructures. Using this fast Lifshitz model, we studied the vdW binding properties of 210 three-layered heterostructures. Our results demonstrate that the three-body vdW effects are generally small (10% of the binding energy) in layered materials for most cases, and that non-negligible second-nearest neighbor layer interaction and three-body effects are observed for only those cases in which the middle layer is atomically thin (e.g. BN or graphene). We find that there is potential for particular combinations of stacked layers to exhibit repulsive three-body van der Waals effects, although these effects are likely to be much smaller than two-body effects.

Microscale electromagnetic heating in heterogeneous energetic materials based on x-ray computed tomography

DOE PAGES

Kort-Kamp, W. J. M.; Cordes, N. L.; Ionita, A.; ...

2016-04-01

Electromagnetic stimulation of energetic materials provides a noninvasive and nondestructive tool for detecting and identifying explosives. We combine structural information based on x-ray computed tomography, experimental dielectric data, and electromagnetic full-wave simulations to study microscale electromagnetic heating of realistic three-dimensional heterogeneous explosives. In conclusion, we analyze the formation of electromagnetic hot spots and thermal gradients in the explosive-binder mesostructures and compare the heating rate for various binder systems.

Microscale electromagnetic heating in heterogeneous energetic materials based on x-ray computed tomography

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kort-Kamp, W. J. M.; Cordes, N. L.; Ionita, A.

Electromagnetic stimulation of energetic materials provides a noninvasive and nondestructive tool for detecting and identifying explosives. We combine structural information based on x-ray computed tomography, experimental dielectric data, and electromagnetic full-wave simulations to study microscale electromagnetic heating of realistic three-dimensional heterogeneous explosives. In conclusion, we analyze the formation of electromagnetic hot spots and thermal gradients in the explosive-binder mesostructures and compare the heating rate for various binder systems.

Theoretical Investigation of oxides for batteries and fuel cell applications

NASA Astrophysics Data System (ADS)

Ganesh, Panchapakesan; Lubimtsev, Andrew A.; Balachandran, Janakiraman

I will present theoretical studies of Li-ion and proton-conducting oxides using a combination of theory and computations that involve Density Functional Theory based atomistic modeling, cluster-expansion based studies, global optimization, high-throughput computations and machine learning based investigation of ionic transport in oxide materials. In Li-ion intercalated oxides, we explain the experimentally observed (Nature Materials 12, 518-522 (2013)) 'intercalation pseudocapacitance' phenomenon, and explain why Nb2O5 is special to show this behavior when Li-ions are intercalated (J. Mater. Chem. A, 2013,1, 14951-14956), but not when Na-ions are used. In addition, we explore Li-ion intercalation theoretically in VO2 (B) phase, which is somewhat structurally similar to Nb2O5 and predict an interesting role of site-trapping on the voltage and capacity of the material, validated by ongoing experiments. Computations of proton conducting oxides explain why Y-doped BaZrO3 , one of the fastest proton conducting oxide, shows a decrease in conductivity above 20% Y-doping. Further, using high throughput computations and machine learning tools we discover general principles to improve proton conductivity. Acknowledgements: LDRD at ORNL and CNMS at ORNL

The Use of Instructional Simulations to Support Classroom Teaching: A Crisis Communication Case Study

ERIC Educational Resources Information Center

Shifflet, Mark; Brown, Jane

2006-01-01

The purpose of this study was to investigate how exposure to classroom instruction affected the use of a computer simulation that was designed to provide students an opportunity to apply material presented in class. The study involved an analysis of a computer-based crisis communication case study designed for a college-level public relations…

Study of materials performance model for aircraft interiors

NASA Technical Reports Server (NTRS)

Leary, K.; Skratt, J.

1980-01-01

A demonstration version of an aircraft interior materials computer data library was developed and contains information on selected materials applicable to aircraft seats and wall panels, including materials for the following: panel face sheets, bond plies, honeycomb, foam, decorative film systems, seat cushions, adhesives, cushion reinforcements, fire blocking layers, slipcovers, decorative fabrics and thermoplastic parts. The information obtained for each material pertains to the material's performance in a fire scenario, selected material properties and several measures of processability.

Energy absorption buildup factors, exposure buildup factors and Kerma for optically stimulated luminescence materials and their tissue equivalence for radiation dosimetry

NASA Astrophysics Data System (ADS)

Singh, Vishwanath P.; Badiger, N. M.

2014-11-01

Optically stimulated luminescence (OSL) materials are sensitive dosimetric materials used for precise and accurate dose measurement for low-energy ionizing radiation. Low dose measurement capability with improved sensitivity makes these dosimeters very useful for diagnostic imaging, personnel monitoring and environmental radiation dosimetry. Gamma ray energy absorption buildup factors and exposure build factors were computed for OSL materials using the five-parameter Geometric Progression (G-P) fitting method in the energy range 0.015-15 MeV for penetration depths up to 40 mean free path. The computed energy absorption buildup factor and exposure buildup factor values were studied as a function of penetration depth and incident photon energy. Effective atomic numbers and Kerma relative to air of the selected OSL materials and tissue equivalence were computed and compared with that of water, PMMA and ICRU standard tissues. The buildup factors and kerma relative to air were found dependent upon effective atomic numbers. Buildup factors determined in the present work should be useful in radiation dosimetry, medical diagnostics and therapy, space dosimetry, accident dosimetry and personnel monitoring.

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

NASA Technical Reports Server (NTRS)

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.

The Structure and Properties of Silica Glass Nanostructures using Novel Computational Systems

NASA Astrophysics Data System (ADS)

Doblack, Benjamin N.

The structure and properties of silica glass nanostructures are examined using computational methods in this work. Standard synthesis methods of silica and its associated material properties are first discussed in brief. A review of prior experiments on this amorphous material is also presented. Background and methodology for the simulation of mechanical tests on amorphous bulk silica and nanostructures are later presented. A new computational system for the accurate and fast simulation of silica glass is also presented, using an appropriate interatomic potential for this material within the open-source molecular dynamics computer program LAMMPS. This alternative computational method uses modern graphics processors, Nvidia CUDA technology and specialized scientific codes to overcome processing speed barriers common to traditional computing methods. In conjunction with a virtual reality system used to model select materials, this enhancement allows the addition of accelerated molecular dynamics simulation capability. The motivation is to provide a novel research environment which simultaneously allows visualization, simulation, modeling and analysis. The research goal of this project is to investigate the structure and size dependent mechanical properties of silica glass nanohelical structures under tensile MD conditions using the innovative computational system. Specifically, silica nanoribbons and nanosprings are evaluated which revealed unique size dependent elastic moduli when compared to the bulk material. For the nanoribbons, the tensile behavior differed widely between the models simulated, with distinct characteristic extended elastic regions. In the case of the nanosprings simulated, more clear trends are observed. In particular, larger nanospring wire cross-sectional radii (r) lead to larger Young's moduli, while larger helical diameters (2R) resulted in smaller Young's moduli. Structural transformations and theoretical models are also analyzed to identify possible factors which might affect the mechanical response of silica nanostructures under tension. The work presented outlines an innovative simulation methodology, and discusses how results can be validated against prior experimental and simulation findings. The ultimate goal is to develop new computational methods for the study of nanostructures which will make the field of materials science more accessible, cost effective and efficient.

The Application and Impact of Computer-Generated Personalized Nutrition Education: A Review of the Literature.

ERIC Educational Resources Information Center

Brug, Johannes; Campbell, Marci; van Assema, Patricia

1999-01-01

Describes the process of providing people with computer-tailored nutrition education and reviews the studies on the impact of this type of education. Results indicate that computer-tailored nutrition education is more likely to be read, remembered, and experienced as personally relevant compared to standard materials. It also appears to have a…

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

ERIC Educational Resources Information Center

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…

The Effect of Computer-Assisted Teaching on Remedying Misconceptions: The Case of the Subject "Probability"

ERIC Educational Resources Information Center

Gurbuz, Ramazan; Birgin, Osman

2012-01-01

The aim of this study is to determine the effects of computer-assisted teaching (CAT) on remedying misconceptions students often have regarding some probability concepts in mathematics. Toward this aim, computer-assisted teaching materials were developed and used in the process of teaching. Within the true-experimental research method, a pre- and…

Computationally Driven Two-Dimensional Materials Design: What Is Next?

DOE PAGES

Pan, Jie; Lany, Stephan; Qi, Yue

2017-07-17

Two-dimensional (2D) materials offer many key advantages to innovative applications, such as spintronics and quantum information processing. Theoretical computations have accelerated 2D materials design. In this issue of ACS Nano, Kumar et al. report that ferromagnetism can be achieved in functionalized nitride MXene based on first-principles calculations. Their computational results shed light on a potentially vast group of materials for the realization of 2D magnets. In this Perspective, we briefly summarize the promising properties of 2D materials and the role theory has played in predicting these properties. Additionally, we discuss challenges and opportunities to boost the power of computation formore » the prediction of the 'structure-property-process (synthesizability)' relationship of 2D materials.« less

Using NCLab-karel to improve computational thinking skill of junior high school students

NASA Astrophysics Data System (ADS)

Kusnendar, J.; Prabawa, H. W.

2018-05-01

Increasingly human interaction with technology and the increasingly complex development of digital technology world make the theme of computer science education interesting to study. Previous studies on Computer Literacy and Competency reveal that Indonesian teachers in general have fairly high computational skill, but their skill utilization are limited to some applications. This engenders limited and minimum computer-related learning for the students. On the other hand, computer science education is considered unrelated to real-world solutions. This paper attempts to address the utilization of NCLab- Karel in shaping the computational thinking in students. This computational thinking is believed to be able to making learn students about technology. Implementation of Karel utilization provides information that Karel is able to increase student interest in studying computational material, especially algorithm. Observations made during the learning process also indicate the growth and development of computing mindset in students.

Exemplar for simulation challenges: Large-deformation micromechanics of Sylgard 184/glass microballoon syntactic foams.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brown, Judith Alice; Long, Kevin Nicholas

2018-05-01

Sylgard® 184/Glass Microballoon (GMB) potting material is currently used in many NW systems. Analysts need a macroscale constitutive model that can predict material behavior under complex loading and damage evolution. To address this need, ongoing modeling and experimental efforts have focused on study of damage evolution in these materials. Micromechanical finite element simulations that resolve individual GMB and matrix components promote discovery and better understanding of the material behavior. With these simulations, we can study the role of the GMB volume fraction, time-dependent damage, behavior under confined vs. unconfined compression, and the effects of partial damage. These simulations are challengingmore » and push the boundaries of capability even with the high performance computing tools available at Sandia. We summarize the major challenges and the current state of this modeling effort, as an exemplar of micromechanical modeling needs that can motivate advances in future computing efforts.« less

Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sun, Jianwei; Remsing, Richard C.; Zhang, Yubo

2016-06-13

One atom or molecule binds to another through various types of bond, the strengths of which range from several meV to several eV. Although some computational methods can provide accurate descriptions of all bond types, those methods are not efficient enough for many studies (for example, large systems, ab initio molecular dynamics and high-throughput searches for functional materials). Here, we show that the recently developed non-empirical strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) within the density functional theory framework predicts accurate geometries and energies of diversely bonded molecules and materials (including covalent, metallic, ionic, hydrogen and vanmore » der Waals bonds). This represents a significant improvement at comparable efficiency over its predecessors, the GGAs that currently dominate materials computation. Often, SCAN matches or improves on the accuracy of a computationally expensive hybrid functional, at almost-GGA cost. SCAN is therefore expected to have a broad impact on chemistry and materials science.« less

Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional.

PubMed

Sun, Jianwei; Remsing, Richard C; Zhang, Yubo; Sun, Zhaoru; Ruzsinszky, Adrienn; Peng, Haowei; Yang, Zenghui; Paul, Arpita; Waghmare, Umesh; Wu, Xifan; Klein, Michael L; Perdew, John P

2016-09-01

One atom or molecule binds to another through various types of bond, the strengths of which range from several meV to several eV. Although some computational methods can provide accurate descriptions of all bond types, those methods are not efficient enough for many studies (for example, large systems, ab initio molecular dynamics and high-throughput searches for functional materials). Here, we show that the recently developed non-empirical strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) within the density functional theory framework predicts accurate geometries and energies of diversely bonded molecules and materials (including covalent, metallic, ionic, hydrogen and van der Waals bonds). This represents a significant improvement at comparable efficiency over its predecessors, the GGAs that currently dominate materials computation. Often, SCAN matches or improves on the accuracy of a computationally expensive hybrid functional, at almost-GGA cost. SCAN is therefore expected to have a broad impact on chemistry and materials science.

Computationally guided discovery of thermoelectric materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gorai, Prashun; Stevanović, Vladan; Toberer, Eric S.

The potential for advances in thermoelectric materials, and thus solid-state refrigeration and power generation, is immense. Progress so far has been limited by both the breadth and diversity of the chemical space and the serial nature of experimental work. In this Review, we discuss how recent computational advances are revolutionizing our ability to predict electron and phonon transport and scattering, as well as materials dopability, and we examine efficient approaches to calculating critical transport properties across large chemical spaces. When coupled with experimental feedback, these high-throughput approaches can stimulate the discovery of new classes of thermoelectric materials. Within smaller materialsmore » subsets, computations can guide the optimal chemical and structural tailoring to enhance materials performance and provide insight into the underlying transport physics. Beyond perfect materials, computations can be used for the rational design of structural and chemical modifications (such as defects, interfaces, dopants and alloys) to provide additional control on transport properties to optimize performance. Through computational predictions for both materials searches and design, a new paradigm in thermoelectric materials discovery is emerging.« less

Computationally guided discovery of thermoelectric materials

DOE PAGES

Gorai, Prashun; Stevanović, Vladan; Toberer, Eric S.

2017-08-22

The potential for advances in thermoelectric materials, and thus solid-state refrigeration and power generation, is immense. Progress so far has been limited by both the breadth and diversity of the chemical space and the serial nature of experimental work. In this Review, we discuss how recent computational advances are revolutionizing our ability to predict electron and phonon transport and scattering, as well as materials dopability, and we examine efficient approaches to calculating critical transport properties across large chemical spaces. When coupled with experimental feedback, these high-throughput approaches can stimulate the discovery of new classes of thermoelectric materials. Within smaller materialsmore » subsets, computations can guide the optimal chemical and structural tailoring to enhance materials performance and provide insight into the underlying transport physics. Beyond perfect materials, computations can be used for the rational design of structural and chemical modifications (such as defects, interfaces, dopants and alloys) to provide additional control on transport properties to optimize performance. Through computational predictions for both materials searches and design, a new paradigm in thermoelectric materials discovery is emerging.« less

PLATO Instruction for Elementary Accounting.

ERIC Educational Resources Information Center

McKeown, James C.

A progress report of a study using computer assisted instruction (CAI) materials for an elementary course in accounting principles is presented. The study was based on the following objectives: (1) improvement of instruction in the elementary accounting sequence, and (2) help for transfer students from two-year institutions. The materials under…

Computers in medical education 2. Use of a computer package to supplement the clinical experience in a surgical clerkship: an objective evaluation.

PubMed

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.

A Study of the Efficacy of Project-Based Learning Integrated with Computer-Based Simulation--STELLA

ERIC Educational Resources Information Center

Eskrootchi, Rogheyeh; Oskrochi, G. Reza

2010-01-01

Incorporating computer-simulation modelling into project-based learning may be effective but requires careful planning and implementation. Teachers, especially, need pedagogical content knowledge which refers to knowledge about how students learn from materials infused with technology. This study suggests that students learn best by actively…

Ablation study of tungsten-based nuclear thermal rocket fuel

NASA Astrophysics Data System (ADS)

Smith, Tabitha Elizabeth Rose

The research described in this thesis has been performed in order to support the materials research and development efforts of NASA Marshall Space Flight Center (MSFC), of Tungsten-based Nuclear Thermal Rocket (NTR) fuel. The NTR was developed to a point of flight readiness nearly six decades ago and has been undergoing gradual modification and upgrading since then. Due to the simplicity in design of the NTR, and also in the modernization of the materials fabrication processes of nuclear fuel since the 1960's, the fuel of the NTR has been upgraded continuously. Tungsten-based fuel is of great interest to the NTR community, seeking to determine its advantages over the Carbide-based fuel of the previous NTR programs. The materials development and fabrication process contains failure testing, which is currently being conducted at MSFC in the form of heating the material externally and internally to replicate operation within the nuclear reactor of the NTR, such as with hot gas and RF coils. In order to expand on these efforts, experiments and computational studies of Tungsten and a Tungsten Zirconium Oxide sample provided by NASA have been conducted for this dissertation within a plasma arc-jet, meant to induce ablation on the material. Mathematical analysis was also conducted, for purposes of verifying experiments and making predictions. The computational method utilizes Anisimov's kinetic method of plasma ablation, including a thermal conduction parameter from the Chapman Enskog expansion of the Maxwell Boltzmann equations, and has been modified to include a tangential velocity component. Experimental data matches that of the computational data, in which plasma ablation at an angle shows nearly half the ablation of plasma ablation at no angle. Fuel failure analysis of two NASA samples post-testing was conducted, and suggestions have been made for future materials fabrication processes. These studies, including the computational kinetic model at an angle and the ablation of the NASA sample, could be applied to an atmospheric reentry body, reentering at a ballistic trajectory at hypersonic velocities.

Numerical simulations of SHPB experiments for the dynamic compressive strength and failure of ceramics

NASA Astrophysics Data System (ADS)

Anderson, Charles E., Jr.; O'Donoghue, Padraic E.; Lankford, James; Walker, James D.

1992-06-01

Complementary to a study of the compressive strength of ceramic as a function of strain rate and confinement, numerical simulations of the split-Hopkinson pressure bar (SHPB) experiments have been performed using the two-dimensional wave propagation computer program HEMP. The numerical effort had two main thrusts. Firstly, the interpretation of the experimental data relies on several assumptions. The numerical simulations were used to investigate the validity of these assumptions. The second part of the effort focused on computing the idealized constitutive response of a ceramic within the SHPB experiment. These numerical results were then compared against experimental data. Idealized models examined included a perfectly elastic material, an elastic-perfectly plastic material, and an elastic material with failure. Post-failure material was modeled as having either no strength, or a strength proportional to the mean stress. The effects of confinement were also studied. Conclusions concerning the dynamic behavior of a ceramic up to and after failure are drawn from the numerical study.

An experimental computational system for materials thermal properties determination and its application for spacecraft structures testing

NASA Astrophysics Data System (ADS)

Alifanov, O. M.; Budnik, S. A.; Mikhaylov, V. V.; Nenarokomov, A. V.; Titov, D. M.; Yudin, V. M.

2007-06-01

An experimental-computational system, which is developed at the Thermal Laboratory, Department Space Systems Engineering, Moscow Aviation Institute (MAI), is presented for investigating the thermal properties of composite materials by methods of inverse heat transfer problems. The system is aimed at investigating the materials in conditions of unsteady contact and/or radiation heating over a wide range of temperature changes and heating rates in a vacuum, air and inert gas medium. The paper considers the hardware components of the system, including the experiment facility and the automated system of control, measurement, data acquisition and processing, as well as the aspects of methodical support of thermal tests. In the next part the conception and realization of a computer code for experimental data processing to estimate the thermal properties of thermal-insulating materials is given. The most promising direction in further development of methods for non-destructive composite materials using the procedure of solving inverse problems is the simultaneous determination of a combination of their thermal and radiation properties. The general method of iterative regularization is concerned with application to the estimation of materials properties (e.g., example: thermal conductivity λ(T) and heat capacity C(T)). Such problems are of great practical importance in the study of material properties used as non-destructive surface shield in objects of space engineering, power engineering, etc. In the third part the results of practical implementation of hardware and software presented in the previous two parts are given for the estimating of thermal properties of thermal-insulating materials. The main purpose of this study is to confirm the feasibility and effectiveness of the methods developed and hardware equipment for determining thermal properties of particular modern high porous materials.

Nonlinear Visco-Elastic Response of Composites via Micro-Mechanical Models

NASA Technical Reports Server (NTRS)

Gates, Thomas S.; Sridharan, Srinivasan

2005-01-01

Micro-mechanical models for a study of nonlinear visco-elastic response of composite laminae are developed and their performance compared. A single integral constitutive law proposed by Schapery and subsequently generalized to multi-axial states of stress is utilized in the study for the matrix material. This is used in conjunction with a computationally facile scheme in which hereditary strains are computed using a recursive relation suggested by Henriksen. Composite response is studied using two competing micro-models, viz. a simplified Square Cell Model (SSCM) and a Finite Element based self-consistent Cylindrical Model (FECM). The algorithm is developed assuming that the material response computations are carried out in a module attached to a general purpose finite element program used for composite structural analysis. It is shown that the SSCM as used in investigations of material nonlinearity can involve significant errors in the prediction of transverse Young's modulus and shear modulus. The errors in the elastic strains thus predicted are of the same order of magnitude as the creep strains accruing due to visco-elasticity. The FECM on the other hand does appear to perform better both in the prediction of elastic constants and the study of creep response.

Creating Printed Materials for Mathematics with a Macintosh Computer.

ERIC Educational Resources Information Center

Mahler, Philip

This document gives instructions on how to use a Macintosh computer to create printed materials for mathematics. A Macintosh computer, Microsoft Word, and objected-oriented (Draw-type) art program, and a function-graphing program are capable of producing high quality printed instructional materials for mathematics. Word 5.1 has an equation editor…

A Look Inside Argonne's Center for Nanoscale Materials

ScienceCinema

Divan, Ralu; Rosenthal, Dan; Rose, Volker; Wai Hla

2018-05-23

At a very small, or "nano" scale, materials behave differently. The study of nanomaterials is much more than miniaturization - scientists are discovering how changes in size change a material's properties. From sunscreen to computer memory, the applications of nanoscale materials research are all around us. Researchers at Argonne's Center for Nanoscale Materials are creating new materials, methods and technologies to address some of the world's greatest challenges in energy security, lightweight but durable materials, high-efficiency lighting, information storage, environmental stewardship and advanced medical devices.

Computational and experimental study of atmospheric moisture in ceramic blocks filled with waste fibres in winter season

NASA Astrophysics Data System (ADS)

Stastnik, S.

2016-06-01

Development of materials for vertical outer building structures tends to application of hollow clay blocks filled with some appropriate insulation material. Ceramic fittings provide high thermal resistance, but the walls built from them suffer from condensation of air humidity in winter season frequently. The paper presents the computational simulation and experimental laboratory validation of moisture behaviour of such masonry with insulation prepared from waste fibres under the Central European climatic conditions.

Materials constitutive models for nonlinear analysis of thermally cycled structures

NASA Technical Reports Server (NTRS)

Kaufman, A.; Hunt, L. E.

1982-01-01

Effects of inelastic materials models on computed stress-strain solutions for thermally loaded structures were studied by performing nonlinear (elastoplastic creep) and elastic structural analyses on a prismatic, double edge wedge specimen of IN 100 alloy that was subjected to thermal cycling in fluidized beds. Four incremental plasticity creep models (isotropic, kinematic, combined isotropic kinematic, and combined plus transient creep) were exercised for the problem by using the MARC nonlinear, finite element computer program. Maximum total strain ranges computed from the elastic and nonlinear analyses agreed within 5 percent. Mean cyclic stresses, inelastic strain ranges, and inelastic work were significantly affected by the choice of inelastic constitutive model. The computing time per cycle for the nonlinear analyses was more than five times that required for the elastic analysis.

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

NASA Astrophysics Data System (ADS)

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.

Modeling of AA5083 Material-Microstructure Evolution During Butt Friction-Stir Welding

NASA Astrophysics Data System (ADS)

Grujicic, M.; Arakere, G.; Yalavarthy, H. V.; He, T.; Yen, C.-F.; Cheeseman, B. A.

2010-07-01

A concise yet a fairly comprehensive overview of the friction stir welding (FSW) process is provided. This is followed by a computational investigation in which FSW behavior of a prototypical solution-strengthened and strain-hardened aluminum alloy, AA5083-H131, is modeled using a fully coupled thermo-mechanical finite-element procedure developed in our prior study. Particular attention is given to proper modeling of the welding work-piece material behavior during the FSW process. Specifically, competition and interactions between plastic-deformation and dynamic-recrystallization processes are considered to properly account for the material-microstructure evolution in the weld nugget zone. The results showed that with proper modeling of the material behavior under high-temperature/severe-plastic-deformation conditions, significantly improved agreement can be attained between the computed and measured post-FSW residual-stress and material-strength distribution results.

A comparative study of gamma-ray interaction and absorption in some building materials using Zeff-toolkit

NASA Astrophysics Data System (ADS)

Mann, Kulwinder Singh; Heer, Manmohan Singh; Rani, Asha

2016-07-01

The gamma-ray shielding behaviour of a material can be investigated by determining its various interaction and energy-absorption parameters (such as mass attenuation coefficients, mass energy absorption coefficients, and corresponding effective atomic numbers and electron densities). Literature review indicates that the effective atomic number (Zeff) has been used as extensive parameters for evaluating the effects and defect in the chosen materials caused by ionising radiations (X-rays and gamma-rays). A computer program (Zeff-toolkit) has been designed for obtaining the mean value of effective atomic number calculated by three different methods. A good agreement between the results obtained with Zeff-toolkit, Auto_Zeff software and experimentally measured values of Zeff has been observed. Although the Zeff-toolkit is capable of computing effective atomic numbers for both photon interaction (Zeff,PI) and energy absorption (Zeff,En) using three methods in each. No similar computer program is available in the literature which simultaneously computes these parameters simultaneously. The computed parameters have been compared and correlated in the wide energy range (0.001-20 MeV) for 10 commonly used building materials. The prominent variations in these parameters with gamma-ray photon energy have been observed due to the dominance of various absorption and scattering phenomena. The mean values of two effective atomic numbers (Zeff,PI and Zeff,En) are equivalent at energies below 0.002 MeV and above 0.3 MeV, indicating the dominance of gamma-ray absorption (photoelectric and pair production) over scattering (Compton) at these energies. Conversely in the energy range 0.002-0.3 MeV, the Compton scattering of gamma-rays dominates the absorption. From the 10 chosen samples of building materials, 2 soils showed better shielding behaviour than did other 8 materials.

TU-A-12A-08: Computing Longitudinal Material Changes in Bone Metastases Using Dual Energy Computed Tomography

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schmidtlein, CR; Hwang, S; Veeraraghavan, H

Purpose: This study demonstrates a methodology for tracking changes in metastatic bone disease using trajectories in material basis space in serial dual energy computed tomography (DECT) studies. Methods: This study includes patients with bone metastases from breast cancer that had clinical surveillance CT scans using a General Electric CT750HD in dual energy mode. A radiologist defined regions-of-interested (ROI) for bone metastasis, normal bone, and marrow across the serial DECT scans. Our approach employs a Radon transform to forward-projection the basis images, namely, water and iodine, into sinogram space. This data is then repartitioned into fat/bone and effective density/Z image pairsmore » using assumed energy spectrums for the x-ray energies. This approach both helps remove negative material densities and avoids adding spectrum-hardening artifacts. These new basis data sets were then reconstructed via filtered back-projection to create new material basis pair images. The trajectories of these pairs were then plotted in the new basis space providing a means to both visualize and quantitatively measure changes in the material properties of the tumors. Results: ROI containing radiologist defined metastatic bone disease showed well-defined trajectories in both fat/bone and effective density/Z space. ROI that contained radiologist defined normal bone and marrow did not exhibit any discernible trajectories and were stable from scan to scan. Conclusions: The preliminary results show that changes in material composition and effective density/Z image pairs were seen primarily in metastasis and not in normal tissue. This study indicates that by using routine clinical DECT it may be possible to monitor therapy response of bone metastases because healing or worsening bone metastases change material composition of bone. Additional studies are needed to further validate these results and to test for their correlation with outcome.« less

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

PubMed

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.

Combinatorial computational chemistry approach for materials design: applications in deNOx catalysis, Fischer-Tropsch synthesis, lanthanoid complex, and lithium ion secondary battery.

PubMed

Koyama, Michihisa; Tsuboi, Hideyuki; Endou, Akira; Takaba, Hiromitsu; Kubo, Momoji; Del Carpio, Carlos A; Miyamoto, Akira

2007-02-01

Computational chemistry can provide fundamental knowledge regarding various aspects of materials. While its impact in scientific research is greatly increasing, its contributions to industrially important issues are far from satisfactory. In order to realize industrial innovation by computational chemistry, a new concept "combinatorial computational chemistry" has been proposed by introducing the concept of combinatorial chemistry to computational chemistry. This combinatorial computational chemistry approach enables theoretical high-throughput screening for materials design. In this manuscript, we review the successful applications of combinatorial computational chemistry to deNO(x) catalysts, Fischer-Tropsch catalysts, lanthanoid complex catalysts, and cathodes of the lithium ion secondary battery.

Computer-Assisted Programmed Instruction in Textiles.

ERIC Educational Resources Information Center

Kean, Rita C.; Laughlin, Joan

Students in an introductory textiles course at the University of Nebraska's College of Home Economics actively participate in the learning experience through a self-paced instructional technique. Specific learning packets were developed adapting programmed instructional learning materials to computer assisted instruction (CAI). A study booklet…

Theoretical Investigations of Well-Defined Graphene Nanostructures: Catalysis, Spectroscopy, and Development of Novel Fragment-Based Models

NASA Astrophysics Data System (ADS)

Noffke, Benjamin W.

Carbon materials have the potential to replace some precious metals in renewable energy applications. These materials are particularly attractive because of the elemental abundance and relatively low nuclear mass of carbon, implying economically feasible and lightweight materials. Targeted design of carbon materials is hindered by the lack of fundamental understanding that is required to tailor their properties for the desired application. However, most available synthetic methods to create carbon materials involve harsh conditions that limit the control of the resulting structure. Without a well-defined structure, the system is too complex and fundamental studies cannot be definitive. This work seeks to gain fundamental understanding through the development and application of efficient computational models for these systems, in conjunction with experiments performed on soluble, well-defined graphene nanostructures prepared by our group using a bottom-up synthetic approach. Theory is used to determine mechanistic details for well-defined carbon systems in applications of catalysis and electrochemical transformations. The resulting computational models do well to explain previous observations of carbon materials and provide suggestions for future directions. However, as the system size of the nanostructures gets larger, the computational cost can become prohibitive. To reduce the computational scaling of quantum chemical calculations, a new fragmentation scheme has been developed that addresses the challenges of fragmenting conjugated molecules. By selecting fragments that retain important structural characteristics in graphene, a more efficient method is achieved. The new method paves the way for an automated, systematic fragmentation scheme of graphene molecules.

Exploring the Effects of Web-Mediated Computational Thinking on Developing Students' Computing Skills in a Ubiquitous Learning Environment

ERIC Educational Resources Information Center

Tsai, Chia-Wen; Shen, Pei-Di; Tsai, Meng-Chuan; Chen, Wen-Yu

2017-01-01

Much application software education in Taiwan can hardly be regarded as practical. The researchers in this study provided a flexible means of ubiquitous learning (u-learning) with a mobile app for students to access the learning material. In addition, the authors also adopted computational thinking (CT) to help students develop practical computing…

Computer model for economic study of unbleached kraft paperboard production

Treesearch

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...

Comparisons of physical experiment and discrete element simulations of sheared granular materials in an annular shear cell

USGS Publications Warehouse

Ji, S.; Hanes, D.M.; Shen, H.H.

2009-01-01

In this study, we report a direct comparison between a physical test and a computer simulation of rapidly sheared granular materials. An annular shear cell experiment was conducted. All parameters were kept the same between the physical and the computational systems to the extent possible. Artificially softened particles were used in the simulation to reduce the computational time to a manageable level. Sensitivity study on the particle stiffness ensured such artificial modification was acceptable. In the experiment, a range of normal stress was applied to a given amount of particles sheared in an annular trough with a range of controlled shear speed. Two types of particles, glass and Delrin, were used in the experiment. Qualitatively, the required torque to shear the materials under different rotational speed compared well with those in the physical experiments for both the glass and the Delrin particles. However, the quantitative discrepancies between the measured and simulated shear stresses were nearly a factor of two. Boundary conditions, particle size distribution, particle damping and friction, including a sliding and rolling, contact force model, were examined to determine their effects on the computational results. It was found that of the above, the rolling friction between particles had the most significant effect on the macro stress level. This study shows that discrete element simulation is a viable method for engineering design for granular material systems. Particle level information is needed to properly conduct these simulations. However, not all particle level information is equally important in the study regime. Rolling friction, which is not commonly considered in many discrete element models, appears to play an important role. ?? 2009 Elsevier Ltd.

Characterisation of recycled acrylonitrile-butadiene-styrene and high-impact polystyrene from waste computer equipment in Brazil.

PubMed

Hirayama, Denise; Saron, Clodoaldo

2015-06-01

Polymeric materials constitute a considerable fraction of waste computer equipment and polymers acrylonitrile-butadiene-styrene and high-impact polystyrene are the main thermoplastic polymeric components found in waste computer equipment. Identification, separation and characterisation of additives present in acrylonitrile-butadiene-styrene and high-impact polystyrene are fundamental procedures to mechanical recycling of these polymers. The aim of this study was to evaluate the methods for identification of acrylonitrile-butadiene-styrene and high-impact polystyrene from waste computer equipment in Brazil, as well as their potential for mechanical recycling. The imprecise utilisation of symbols for identification of the polymers and the presence of additives containing toxic elements in determinate computer devices are some of the difficulties found for recycling of acrylonitrile-butadiene-styrene and high-impact polystyrene from waste computer equipment. However, the considerable performance of mechanical properties of the recycled acrylonitrile-butadiene-styrene and high-impact polystyrene when compared with the virgin materials confirms the potential for mechanical recycling of these polymers. © The Author(s) 2015.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wolverton, Christopher; Ozolins, Vidvuds; Kung, Harold H.

The objective of the proposed program is to discover novel mixed hydrides for hydrogen storage, which enable the DOE 2010 system-level goals. Our goal is to find a material that desorbs 8.5 wt.% H 2 or more at temperatures below 85°C. The research program will combine first-principles calculations of reaction thermodynamics and kinetics with material and catalyst synthesis, testing, and characterization. We will combine materials from distinct categories (e.g., chemical and complex hydrides) to form novel multicomponent reactions. Systems to be studied include mixtures of complex hydrides and chemical hydrides [e.g. LiNH 2+NH 3BH 3] and nitrogen-hydrogen based borohydrides [e.g.more » Al(BH 4) 3(NH 3) 3]. The 2010 and 2015 FreedomCAR/DOE targets for hydrogen storage systems are very challenging, and cannot be met with existing materials. The vast majority of the work to date has delineated materials into various classes, e.g., complex and metal hydrides, chemical hydrides, and sorbents. However, very recent studies indicate that mixtures of storage materials, particularly mixtures between various classes, hold promise to achieve technological attributes that materials within an individual class cannot reach. Our project involves a systematic, rational approach to designing novel multicomponent mixtures of materials with fast hydrogenation/dehydrogenation kinetics and favorable thermodynamics using a combination of state-of-the-art scientific computing and experimentation. We will use the accurate predictive power of first-principles modeling to understand the thermodynamic and microscopic kinetic processes involved in hydrogen release and uptake and to design new material/catalyst systems with improved properties. Detailed characterization and atomic-scale catalysis experiments will elucidate the effect of dopants and nanoscale catalysts in achieving fast kinetics and reversibility. And, state-of-the-art storage experiments will give key storage attributes of the investigated reactions, validate computational predictions, and help guide and improve computational methods. In sum, our approach involves a powerful blend of: 1) H2 Storage measurements and characterization, 2) State-of-the-art computational modeling, 3) Detailed catalysis experiments, 4) In-depth automotive perspective.« less

DFT computations on: Crystal structure, vibrational studies and optical investigations of a luminescent self-assembled material

NASA Astrophysics Data System (ADS)

Kessentini, A.; Ben Ahmed, A.; Dammak, T.; Belhouchet, M.

2018-02-01

The current work undertakes the growth and the physicochemical properties of a novel green-yellow luminescence semi-organic material, the 3-picolylammonium bromide abbreviated (Pico-Br). In this paper, we report the X-ray diffraction measurements which show that the crystal lattice consists of distinct 3-picolylammonium cations and free bromide anions connected via Nsbnd H ⋯ Br and Nsbnd H ⋯ N hydrogen bonds leading to form a two dimensional frameworks. Molecular geometry compared with its optimized counterpart shows that the quantum chemical calculations carried out with density functional method (DFT) well produce the perceived structure by X-ray resolution of the studied material. To provide further insight into the spectroscopic properties, additional characterization of this material have been performed with Raman and infrared studies at room temperature. Theoretical computations have been computed using the (DFT) method at B3LYP/LanL2DZ level of theory implemented within Gaussian 03 program to study the vibrational spectra of the investigated molecule in the ground state. Optical absorption spectrum inspected by UV-visible absorption reveals the appearance of sharp optical gap of 280 nm (4.42 eV) as well as a strong green photoluminescence emission at 550 nm (2.25 eV) is detected on the photoluminescence (PL) spectrum at room temperature. Using the TD/DFT method, HOMO-LUMO energy gap and the Mulliken atomic charges were calculated in order to get an insight into the material. Good agreement between the theoretical results and the experimental ones was predicted.

A New Material Mapping Procedure for Quantitative Computed Tomography-Based, Continuum Finite Element Analyses of the Vertebra

PubMed Central

Unnikrishnan, Ginu U.; Morgan, Elise F.

2011-01-01

Inaccuracies in the estimation of material properties and errors in the assignment of these properties into finite element models limit the reliability, accuracy, and precision of quantitative computed tomography (QCT)-based finite element analyses of the vertebra. In this work, a new mesh-independent, material mapping procedure was developed to improve the quality of predictions of vertebral mechanical behavior from QCT-based finite element models. In this procedure, an intermediate step, called the material block model, was introduced to determine the distribution of material properties based on bone mineral density, and these properties were then mapped onto the finite element mesh. A sensitivity study was first conducted on a calibration phantom to understand the influence of the size of the material blocks on the computed bone mineral density. It was observed that varying the material block size produced only marginal changes in the predictions of mineral density. Finite element (FE) analyses were then conducted on a square column-shaped region of the vertebra and also on the entire vertebra in order to study the effect of material block size on the FE-derived outcomes. The predicted values of stiffness for the column and the vertebra decreased with decreasing block size. When these results were compared to those of a mesh convergence analysis, it was found that the influence of element size on vertebral stiffness was less than that of the material block size. This mapping procedure allows the material properties in a finite element study to be determined based on the block size required for an accurate representation of the material field, while the size of the finite elements can be selected independently and based on the required numerical accuracy of the finite element solution. The mesh-independent, material mapping procedure developed in this study could be particularly helpful in improving the accuracy of finite element analyses of vertebroplasty and spine metastases, as these analyses typically require mesh refinement at the interfaces between distinct materials. Moreover, the mapping procedure is not specific to the vertebra and could thus be applied to many other anatomic sites. PMID:21823740

17 CFR 230.426 - Filing of certain prospectuses under § 230.167 in connection with certain offerings of asset...

Code of Federal Regulations, 2014 CFR

2014-04-01

... section, ABS informational and computational material made in reliance on § 230.167 that meet the...) ABS informational and computational material that relate to abandoned structures or that are furnished... intention to purchase the asset-backed securities. (2) Any ABS informational and computational material if a...

17 CFR 230.426 - Filing of certain prospectuses under § 230.167 in connection with certain offerings of asset...

Code of Federal Regulations, 2012 CFR

2012-04-01

... section, ABS informational and computational material made in reliance on § 230.167 that meet the...) ABS informational and computational material that relate to abandoned structures or that are furnished... intention to purchase the asset-backed securities. (2) Any ABS informational and computational material if a...

17 CFR 230.426 - Filing of certain prospectuses under § 230.167 in connection with certain offerings of asset...

Code of Federal Regulations, 2010 CFR

2010-04-01

... section, ABS informational and computational material made in reliance on § 230.167 that meet the...) ABS informational and computational material that relate to abandoned structures or that are furnished... intention to purchase the asset-backed securities. (2) Any ABS informational and computational material if a...

17 CFR 230.426 - Filing of certain prospectuses under § 230.167 in connection with certain offerings of asset...

Code of Federal Regulations, 2013 CFR

2013-04-01

... section, ABS informational and computational material made in reliance on § 230.167 that meet the...) ABS informational and computational material that relate to abandoned structures or that are furnished... intention to purchase the asset-backed securities. (2) Any ABS informational and computational material if a...

17 CFR 230.426 - Filing of certain prospectuses under § 230.167 in connection with certain offerings of asset...

Code of Federal Regulations, 2011 CFR

2011-04-01

... section, ABS informational and computational material made in reliance on § 230.167 that meet the...) ABS informational and computational material that relate to abandoned structures or that are furnished... intention to purchase the asset-backed securities. (2) Any ABS informational and computational material if a...

Apple IIe Computers and Appleworks Training Mini Course Materials.

ERIC Educational Resources Information Center

Schlenker, Richard M.

The instructional materials included in this document are designed to introduce students to the Apple IIe computer and to the word processing and database portions of the AppleWorks program. The materials are intended for small groups of students, each of whom has use of a computer during class and for short periods between classes. The course…

Berkeley Lab - Materials Sciences Division

Science.gov Websites

Computational Study of Excited-State Phenomena in Energy Materials Center for X-ray Optics MSD Facilities Ion Facilities and Centers Staff Center for X-ray Optics Patrick Naulleau Director 510-486-4529 2-432 PNaulleau

Analysis of Material Sample Heated by Impinging Hot Hydrogen Jet in a Non-Nuclear Tester

NASA Technical Reports Server (NTRS)

Wang, Ten-See; Foote, John; Litchford, Ron

2006-01-01

A computational conjugate heat transfer methodology was developed and anchored with data obtained from a hot-hydrogen jet heated, non-nuclear materials tester, as a first step towards developing an efficient and accurate multiphysics, thermo-fluid computational methodology to predict environments for hypothetical solid-core, nuclear thermal engine thrust chamber. The computational methodology is based on a multidimensional, finite-volume, turbulent, chemically reacting, thermally radiating, unstructured-grid, and pressure-based formulation. The multiphysics invoked in this study include hydrogen dissociation kinetics and thermodynamics, turbulent flow, convective and thermal radiative, and conjugate heat transfers. Predicted hot hydrogen jet and material surface temperatures were compared with those of measurement. Predicted solid temperatures were compared with those obtained with a standard heat transfer code. The interrogation of physics revealed that reactions of hydrogen dissociation and recombination are highly correlated with local temperature and are necessary for accurate prediction of the hot-hydrogen jet temperature.

First principles calculations of thermal conductivity with out of equilibrium molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Puligheddu, Marcello; Gygi, Francois; Galli, Giulia

The prediction of the thermal properties of solids and liquids is central to numerous problems in condensed matter physics and materials science, including the study of thermal management of opto-electronic and energy conversion devices. We present a method to compute the thermal conductivity of solids by performing ab initio molecular dynamics at non equilibrium conditions. Our formulation is based on a generalization of the approach to equilibrium technique, using sinusoidal temperature gradients, and it only requires calculations of first principles trajectories and atomic forces. We discuss results and computational requirements for a representative, simple oxide, MgO, and compare with experiments and data obtained with classical potentials. This work was supported by MICCoM as part of the Computational Materials Science Program funded by the U.S. Department of Energy (DOE), Office of Science , Basic Energy Sciences (BES), Materials Sciences and Engineering Division under Grant DOE/BES 5J-30.

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

PubMed

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.

Analytical modeling of intumescent coating thermal protection system in a JP-5 fuel fire environment

NASA Technical Reports Server (NTRS)

Clark, K. J.; Shimizu, A. B.; Suchsland, K. E.; Moyer, C. B.

1974-01-01

The thermochemical response of Coating 313 when exposed to a fuel fire environment was studied to provide a tool for predicting the reaction time. The existing Aerotherm Charring Material Thermal Response and Ablation (CMA) computer program was modified to treat swelling materials. The modified code is now designated Aerotherm Transient Response of Intumescing Materials (TRIM) code. In addition, thermophysical property data for Coating 313 were analyzed and reduced for use in the TRIM code. An input data sensitivity study was performed, and performance tests of Coating 313/steel substrate models were carried out. The end product is a reliable computational model, the TRIM code, which was thoroughly validated for Coating 313. The tasks reported include: generation of input data, development of swell model and implementation in TRIM code, sensitivity study, acquisition of experimental data, comparisons of predictions with data, and predictions with intermediate insulation.

View of MISSE-8 taken during a session of EVA

NASA Image and Video Library

2011-07-12

ISS028-E-016111 (12 July 2011) --- This close-up image, recorded during a July 12 spacewalk, shows the Materials on International Space Station Experiment - 8 (MISSE-8). The experiment package is a test bed for materials and computing elements attached to the outside of the orbiting complex. These materials and computing elements are being evaluated for the effects of atomic oxygen, ultraviolet, direct sunlight, radiation, and extremes of heat and cold. This experiment allows the development and testing of new materials and computing elements that can better withstand the rigors of space environments. Results will provide a better understanding of the durability of various materials and computing elements when they are exposed to the space environment, with applications in the design of future spacecraft.

Solid State Cooling with Advanced Oxide Materials

DTIC Science & Technology

2014-06-03

Department of Materials Science and Engineering , Department of Mechanical Science and Engineering , and Department of Electrical and Computer... Engineering University of Illinois, Urbana-Champaign Program Overview The focus of this program was to probe electro-(magneto-)caloric materials for... engineering systems by developing theoretical and experimental approaches to study thermodynamic properties and effects in thin film systems. Despite

Development and computer implementation of design/analysis techniques for multilayered composite structures. Probabilistic fiber composite micromechanics. M.S. Thesis, Mar. 1987 Final Report, 1 Sep. 1984 - 1 Oct. 1990

NASA Technical Reports Server (NTRS)

Stock, Thomas A.

1995-01-01

Probabilistic composite micromechanics methods are developed that simulate expected uncertainties in unidirectional fiber composite properties. These methods are in the form of computational procedures using Monte Carlo simulation. The variables in which uncertainties are accounted for include constituent and void volume ratios, constituent elastic properties and strengths, and fiber misalignment. A graphite/epoxy unidirectional composite (ply) is studied to demonstrate fiber composite material property variations induced by random changes expected at the material micro level. Regression results are presented to show the relative correlation between predictor and response variables in the study. These computational procedures make possible a formal description of anticipated random processes at the intraply level, and the related effects of these on composite properties.

Study on validation method for femur finite element model under multiple loading conditions

NASA Astrophysics Data System (ADS)

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

2018-03-01

Acquisition of accurate and reliable constitutive parameters related to bio-tissue materials was beneficial to improve biological fidelity of a Finite Element (FE) model and predict impact damages more effectively. In this paper, a femur FE model was established under multiple loading conditions with diverse impact positions. Then, based on sequential response surface method and genetic algorithms, the material parameters identification was transformed to a multi-response optimization problem. Finally, the simulation results successfully coincided with force-displacement curves obtained by numerous experiments. Thus, computational accuracy and efficiency of the entire inverse calculation process were enhanced. This method was able to effectively reduce the computation time in the inverse process of material parameters. Meanwhile, the material parameters obtained by the proposed method achieved higher accuracy.

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

PubMed

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.

Toxicity of electronic waste leachates to Daphnia magna: screening and toxicity identification evaluation of different products, components, and materials.

PubMed

Lithner, Delilah; Halling, Maja; Dave, Göran

2012-05-01

Electronic waste has become one of the fastest growing waste problems in the world. It contains both toxic metals and toxic organics. The aim of this study was to (1) investigate to what extent toxicants can leach from different electronic products, components, and materials into water and (2) identify which group of toxicants (metals or hydrophobic organics) that is causing toxicity. Components from five discarded electronic products (cell phone, computer, phone modem, keyboard, and computer mouse) were leached in deionised water for 3 days at 23°C in concentrations of 25 g/l for metal components, 50 g/l for mixed-material components, and 100 g/l for plastic components. The water phase was tested for acute toxicity to Daphnia magna. Eighteen of 68 leachates showed toxicity (with immobility of D. magna ≥ 50% after 48 h) and came from metal or mixed-material components. The 8 most toxic leachates, with 48 h EC(50)s ranging from 0.4 to 20 g/l, came from 2 circuit sheets (key board), integrated drive electronics (IDE) cable clips (computer), metal studs (computer), a circuit board (computer mouse), a cord (phone modem), mixed parts (cell phone), and a circuit board (key board). All 5 electronic products were represented among them. Toxicity identification evaluations (with C18 and CM resins filtrations and ethylenediaminetetraacetic acid addition) indicated that metals caused the toxicity in the majority of the most toxic leachates. Overall, this study has shown that electronic waste can leach toxic compounds also during short-term leaching with pure water.

Advances in computational design and analysis of airbreathing propulsion systems

NASA Technical Reports Server (NTRS)

Klineberg, John M.

1989-01-01

The development of commercial and military aircraft depends, to a large extent, on engine manufacturers being able to achieve significant increases in propulsion capability through improved component aerodynamics, materials, and structures. The recent history of propulsion has been marked by efforts to develop computational techniques that can speed up the propulsion design process and produce superior designs. The availability of powerful supercomputers, such as the NASA Numerical Aerodynamic Simulator, and the potential for even higher performance offered by parallel computer architectures, have opened the door to the use of multi-dimensional simulations to study complex physical phenomena in propulsion systems that have previously defied analysis or experimental observation. An overview of several NASA Lewis research efforts is provided that are contributing toward the long-range goal of a numerical test-cell for the integrated, multidisciplinary design, analysis, and optimization of propulsion systems. Specific examples in Internal Computational Fluid Mechanics, Computational Structural Mechanics, Computational Materials Science, and High Performance Computing are cited and described in terms of current capabilities, technical challenges, and future research directions.

Materials Genome Initiative

NASA Technical Reports Server (NTRS)

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

Modelling molecular adsorption on charged or polarized surfaces: a critical flaw in common approaches.

PubMed

Bal, Kristof M; Neyts, Erik C

2018-03-28

A number of recent computational material design studies based on density functional theory (DFT) calculations have put forward a new class of materials with electrically switchable chemical characteristics that can be exploited in the development of tunable gas storage and electrocatalytic applications. We find systematic flaws in almost every computational study of gas adsorption on polarized or charged surfaces, stemming from an improper and unreproducible treatment of periodicity, leading to very large errors of up to 3 eV in some cases. Two simple corrective procedures that lead to consistent results are proposed, constituting a crucial course correction to the research in the field.

Quantifying uncertainties in the structural response of SSME blades

NASA Technical Reports Server (NTRS)

Nagpal, Vinod K.

1987-01-01

To quantify the uncertainties associated with the geometry and material properties of a Space Shuttle Main Engine (SSME) turbopump blade, a computer code known as STAEBL was used. A finite element model of the blade used 80 triangular shell elements with 55 nodes and five degrees of freedom per node. The whole study was simulated on the computer and no real experiments were conducted. The structural response has been evaluated in terms of three variables which are natural frequencies, root (maximum) stress, and blade tip displacements. The results of the study indicate that only the geometric uncertainties have significant effects on the response. Uncertainties in material properties have insignificant effects.

The Effects of a Computer-Assisted Teaching Material, Designed According to the ASSURE Instructional Design and the ARCS Model of Motivation, on Students' Achievement Levels in a Mathematics Lesson and Their Resulting Attitudes

ERIC Educational Resources Information Center

Karakis, Hilal; Karamete, Aysen; Okçu, Aydin

2016-01-01

This study examined the effects that computer-assisted instruction had on students' attitudes toward a mathematics lesson and toward learning mathematics with computer-assisted instruction. The computer software we used was based on the ASSURE Instructional Systems Design and the ARCS Model of Motivation, and the software was designed to teach…

The Role of Computer Simulation in Nanoporous Metals—A Review

PubMed Central

Xia, Re; Wu, Run Ni; Liu, Yi Lun; Sun, Xiao Yu

2015-01-01

Nanoporous metals (NPMs) have proven to be all-round candidates in versatile and diverse applications. In this decade, interest has grown in the fabrication, characterization and applications of these intriguing materials. Most existing reviews focus on the experimental and theoretical works rather than the numerical simulation. Actually, with numerous experiments and theory analysis, studies based on computer simulation, which may model complex microstructure in more realistic ways, play a key role in understanding and predicting the behaviors of NPMs. In this review, we present a comprehensive overview of the computer simulations of NPMs, which are prepared through chemical dealloying. Firstly, we summarize the various simulation approaches to preparation, processing, and the basic physical and chemical properties of NPMs. In this part, the emphasis is attached to works involving dealloying, coarsening and mechanical properties. Then, we conclude with the latest progress as well as the future challenges in simulation studies. We believe that highlighting the importance of simulations will help to better understand the properties of novel materials and help with new scientific research on these materials. PMID:28793491

Computer Literacy. A Co-Ser Project of Cortland-Madison BOCES, Summer 1983.

ERIC Educational Resources Information Center

Rausa, Tom; And Others

This project was designed to prepare curriculum materials that can be used to teach general computer literacy and rudimentary programming for grades 7 and 8. The intended audience for these materials is the grade 7 and 8 teacher who is not experienced in computer literacy or programming. Materials provided include, in separate sections for the two…

A novel method for NDT applications using NXCT system at the Missouri University of Science & Technology

NASA Astrophysics Data System (ADS)

Sinha, Vaibhav; Srivastava, Anjali; Koo Lee, Hyoung

2014-06-01

A novel method for non-destructive analysis has been developed using a neutron/X-ray combined computed tomography (NXCT) system at the Missouri University of Science and Technology Reactor (MSTR). This imaging system takes advantage of the fact that neutrons and X-rays have characteristically different interactions with same materials. NXCT fuses the imaging capabilities of both systems at one location and allows instant evaluation for nondestructive testing (NDT) applications. This technique promises viable advances in the field of NDT. In this paper, the complete design criteria and procedures are provided. The described design criteria and procedures can effectively be utilized to design and develop advanced combined computed tomography system. The successful operation of the high resolution X-ray and neutron computed tomography has been demonstrated in this paper. The utility and importance of the NXCT system has been shown by nondestructive evaluation of various phantoms constituting different materials, geometrical, structural and compositional information. The concept of NXCT can be useful for concealed material detection, material characterization, investigation of complex geometries involving different atomic number materials and real time imaging for in-situ studies.

Economics of End-of-Life Materials Recovery: A Study of Small Appliances and Computer Devices in Portugal.

PubMed

Ford, Patrick; Santos, Eduardo; Ferrão, Paulo; Margarido, Fernanda; Van Vliet, Krystyn J; Olivetti, Elsa

2016-05-03

The challenges brought on by the increasing complexity of electronic products, and the criticality of the materials these devices contain, present an opportunity for maximizing the economic and societal benefits derived from recovery and recycling. Small appliances and computer devices (SACD), including mobile phones, contain significant amounts of precious metals including gold and platinum, the present value of which should serve as a key economic driver for many recycling decisions. However, a detailed analysis is required to estimate the economic value that is unrealized by incomplete recovery of these and other materials, and to ascertain how such value could be reinvested to improve recovery processes. We present a dynamic product flow analysis for SACD throughout Portugal, a European Union member, including annual data detailing product sales and industrial-scale preprocessing data for recovery of specific materials from devices. We employ preprocessing facility and metals pricing data to identify losses, and develop an economic framework around the value of recycling including uncertainty. We show that significant economic losses occur during preprocessing (over $70 M USD unrecovered in computers and mobile phones, 2006-2014) due to operations that fail to target high value materials, and characterize preprocessing operations according to material recovery and total costs.

Packaging strategies for printed circuit board components. Volume I, materials & thermal stresses.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Neilsen, Michael K.; Austin, Kevin N.; Adolf, Douglas Brian

2011-09-01

Decisions on material selections for electronics packaging can be quite complicated by the need to balance the criteria to withstand severe impacts yet survive deep thermal cycles intact. Many times, material choices are based on historical precedence perhaps ignorant of whether those initial choices were carefully investigated or whether the requirements on the new component match those of previous units. The goal of this program focuses on developing both increased intuition for generic packaging guidelines and computational methodologies for optimizing packaging in specific components. Initial efforts centered on characterization of classes of materials common to packaging strategies and computational analysesmore » of stresses generated during thermal cycling to identify strengths and weaknesses of various material choices. Future studies will analyze the same example problems incorporating the effects of curing stresses as needed and analyzing dynamic loadings to compare trends with the quasi-static conclusions.« less

Computational materials science and engineering education: A survey of trends and needs

NASA Astrophysics Data System (ADS)

Thornton, K.; Nola, Samanthule; Edwin Garcia, R.; Asta, Mark; Olson, G. B.

2009-10-01

Results from a recent reassessment of the state of computational materials science and engineering (CMSE) education are reported. Surveys were distributed to the chairs and heads of materials programs, faculty members engaged in computational research, and employers of materials scientists and engineers, mainly in the United States. The data was compiled to assess current course offerings related to CMSE, the general climate for introducing computational methods in MSE curricula, and the requirements from the employers’ viewpoint. Furthermore, the available educational resources and their utilization by the community are examined. The surveys show a general support for integrating computational content into MSE education. However, they also reflect remaining issues with implementation, as well as a gap between the tools being taught in courses and those that are used by employers. Overall, the results suggest the necessity for a comprehensively developed vision and plans to further the integration of computational methods into MSE curricula.

A Research Study of Computer-Based Tutoring of Mathematical and Scientific Knowledge. Final Technical Report.

ERIC Educational Resources Information Center

Goldstein, Ira

Computer coaching of students as an aid in problem-solving instruction is discussed. This report describes an advanced form of computer-assisted instruction that must not only present the material to be taught, but also analyze the student's responses. The program must decide whether to intervene and how much to say to a pupil based on its…

An advanced teaching scheme for integrating problem-based learning in control education

NASA Astrophysics Data System (ADS)

Juuso, Esko K.

2018-03-01

Engineering education needs to provide both theoretical knowledge and problem-solving skills. Many topics can be presented in lectures and computer exercises are good tools in teaching the skills. Learning by doing is combined with lectures to provide additional material and perspectives. The teaching scheme includes lectures, computer exercises, case studies, seminars and reports organized as a problem-based learning process. In the gradually refining learning material, each teaching method has its own role. The scheme, which has been used in teaching two 4th year courses, is beneficial for overall learning progress, especially in bilingual courses. The students become familiar with new perspectives and are ready to use the course material in application projects.

Data Science and Optimal Learning for Material Discovery and Design

Science.gov Websites

in computation and experimental techniques generating vast arrays of data, without a clear link to experimental and computational data, designing new materials and impacting computational models. This meeting computational and experimental data (c) Analysis of data from probes such as light sources, as well as other

Impact compaction of a granular material

DOE PAGES

Fenton, Gregg; Asay, Blaine; Dalton, Devon

2015-05-19

The dynamic behavior of granular materials has importance to a variety of engineering applications. Structural seismic coupling, planetary science, and earth penetration mechanics, are just a few of the application areas. Although the mechanical behavior of granular materials of various types have been studied extensively for several decades, the dynamic behavior of such materials remains poorly understood. High-quality experimental data are needed to improve our general understanding of granular material compaction physics. This study will describe how an instrumented plunger impact system can be used to measure pressure-density relationships for model materials at high and controlled strain rates and subsequentlymore » used for computational modeling.« less

Engineering Near-Field Transport of Energy using Nanostructured Materials

DTIC Science & Technology

2015-12-12

increasingly important for a wide range of nanotechnology applications. Recent computational studies on near- field radiative heat transfer (NFRHT) suggest...SECURITY CLASSIFICATION OF: The transport of heat at the nanometer scale is becoming increasingly important for a wide range of nanotechnology...applications. Recent computational studies on near- field radiative heat transfer (NFRHT) suggest that radiative energy transport between suitably chosen

A Preliminary Validation of Attention, Relevance, Confidence and Satisfaction Model-Based Instructional Material Motivational Survey in a Computer-Based Tutorial Setting

ERIC Educational Resources Information Center

Huang, Wenhao; Huang, Wenyeh; Diefes-Dux, Heidi; Imbrie, Peter K.

2006-01-01

This paper describes a preliminary validation study of the Instructional Material Motivational Survey (IMMS) derived from the Attention, Relevance, Confidence and Satisfaction motivational design model. Previous studies related to the IMMS, however, suggest its practical application for motivational evaluation in various instructional settings…

Finite difference time domain modeling of spiral antennas

NASA Technical Reports Server (NTRS)

Penney, Christopher W.; Beggs, John H.; Luebbers, Raymond J.

1992-01-01

The objectives outlined in the original proposal for this project were to create a well-documented computer analysis model based on the finite-difference, time-domain (FDTD) method that would be capable of computing antenna impedance, far-zone radiation patterns, and radar cross-section (RCS). The ability to model a variety of penetrable materials in addition to conductors is also desired. The spiral antennas under study by this project meet these requirements since they are constructed of slots cut into conducting surfaces which are backed by dielectric materials.

Systems and methods for predicting materials properties

DOEpatents

Ceder, Gerbrand; Fischer, Chris; Tibbetts, Kevin; Morgan, Dane; Curtarolo, Stefano

2007-11-06

Systems and methods for predicting features of materials of interest. Reference data are analyzed to deduce relationships between the input data sets and output data sets. Reference data includes measured values and/or computed values. The deduced relationships can be specified as equations, correspondences, and/or algorithmic processes that produce appropriate output data when suitable input data is used. In some instances, the output data set is a subset of the input data set, and computational results may be refined by optionally iterating the computational procedure. To deduce features of a new material of interest, a computed or measured input property of the material is provided to an equation, correspondence, or algorithmic procedure previously deduced, and an output is obtained. In some instances, the output is iteratively refined. In some instances, new features deduced for the material of interest are added to a database of input and output data for known materials.

View of MISSE-8 taken during a session of EVA

NASA Image and Video Library

2011-07-12

ISS028-E-016107 (12 July 2011) --- This medium close-up image, recorded during a July 12 spacewalk, shows the Materials on International Space Station Experiment - 8 (MISSE-8). The experiment package is a test bed for materials and computing elements attached to the outside of the orbiting complex. These materials and computing elements are being evaluated for the effects of atomic oxygen, ultraviolet, direct sunlight, radiation, and extremes of heat and cold. This experiment allows the development and testing of new materials and computing elements that can better withstand the rigors of space environments. Results will provide a better understanding of the durability of various materials and computing elements when they are exposed to the space environment, with applications in the design of future spacecraft.

A Web-Based and Print-Based Computer-Tailored Physical Activity Intervention for Prostate and Colorectal Cancer Survivors: A Comparison of User Characteristics and Intervention Use

PubMed Central

Bolman, Catherine; Peels, Denise Astrid; Volders, Esmee; de Vries, Hein; Lechner, Lilian

2017-01-01

Background Physical activity (PA) is beneficial in improving negative physical and psychological effects of cancer. The rapidly increasing number of cancer survivors, resulting from aging and improved cancer care, emphasizes the importance to develop and provide low cost, easy accessible PA programs. Such programs could be provided through the Internet, but that could result in the exclusion of cancer survivors not familiar with the Internet. Therefore, we developed a computer-tailored PA intervention for prostate and colorectal cancer survivors in which both Web-based and print materials are provided, and participants can choose their own preferred delivery mode. Objective The aim of this study was to assess participants’ characteristics related to delivery mode and use of intervention materials. Methods We studied characteristics of participants using Web-based and printed intervention materials in a randomized controlled trial (RCT). Prostate and colorectal cancer survivors recruited from hospitals were randomized to OncoActive (computer-tailored PA intervention) or a usual-care control group. OncoActive participants received both Web-based and printed materials. Participants were classified into initial print- or Web-based participants based on their preferred mode of completion of the first questionnaire, which was needed for the computer-tailored PA advice. Intervention material use during the remainder of the intervention was compared for initial print- or Web-based participants. Additionally, participants were classified into those using only print materials and those using Web-based materials. Differences in participant characteristics and intervention material use were studied through analysis of variance (ANOVAs), chi-square tests, and logistic regressions. Results The majority of the participants in the intervention group were classified as initial Web-based participants (170/249, 68.3%), and 84.9% (191/249) used Web-based intervention materials. Dropout was low (15/249, 6.0%) and differed between initial Web-based (4/170, 2.4%) and print-based (11/79, 14%) participants. Participants were less likely to start Web-based with higher age (odds ratio [OR]=0.93), longer time since last treatment (OR=0.87), and higher fatigue (OR=0.96), and more likely with higher education (OR=4.08) and having completed treatments (OR=5.58). Those who were older (OR=0.93) and post treatment for a longer time (OR=0.86) were less likely to use Web-based intervention materials. Initial print-based participants predominantly used print-based materials, whereas initial Web-based participants used both print- and Web-based materials. Conclusions To our knowledge, this is one of the first studies that assessed participant characteristics related to delivery mode in an intervention in which participants had a free choice of delivery modes. Use of print-based materials among the initial Web-based participants was substantial, indicating the importance of print-based materials. According to our findings, it may be important to offer Web- and print-based materials alongside each other. Providing Web-based materials only may exclude older, less educated, more fatigued, or currently treated participants; these groups are especially more vulnerable and could benefit most from PA interventions. PMID:28835353

Density-Functional Theory Study of Materials and Their Properties at Non-Zero Temperature

NASA Astrophysics Data System (ADS)

Antolin, Nikolas

Density functional theory (DFT) has proven useful in providing energetic and structural data to inform higher levels of simulation as well as populate materials databases. However, DFT does not intrinsically include temperature effects that are critical to determining materials behavior in real-world applications. By considering the magnitude of critical energy differences in a system to be studied, one may select the appropriate level of additional theory with which to supplement DFT to obtain meaningful results with respect to temperature-induced behavior. This thesis details studies on three materials systems, representing three distinct levels of additional theory used in the study of thermally-induced behavior. After introducing the concepts involved in extracting thermal data from atomistics and density functional theory in chapters 1 and 2, chapter 3 details studies on a Ni-base superalloy system and its behavior in creep testing at high temperature due to planar defects. Chapters 4 and 5 detail work on thermal stabilization of BCC phases which are unstable without temperature effects and the progress in calculating the thermodynamic stability of vacancies in these and other BCC systems. Chapter 6 describes a study of thermal effects coupling to magnetism in indium antimonide (InSb), which are the result of previously unobserved coupling between phonons and magnetic field in a diamagnetic material. All three of the systems studied exhibit materials properties which are strongly temperature-dependent, but the level of theory necessary to study them varies from simple ground state calculations to consideration of the effects of single vibrational modes within the material. Since many of the approaches used and introduced here are computationally intensive and push the limits of publicly available computational resources, this thesis puts additional focus on optimizing code execution and choosing an appropriate level of theory to probe a given material system. An inappropriate level of theory can either be computationally wasteful (or unfeasible) or yield meaningless results; it is only by the inclusion of appropriate thermal effects, determined by system to be considered, that valid results can be obtained. Though much progress has been made in generalizing the approaches described in this thesis, further research will be necessary if we hope to fulfill the lofty goal of a universally applicable method of extracting thermal data from first principles in a way that guarantees valid and useful results.

The Relationship between Emotional Intelligence and Attitudes toward Computer-Based Instruction of Postsecondary Hospitality Students

ERIC Educational Resources Information Center

Behnke, Carl; Greenan, James P.

2011-01-01

This study examined the relationship between postsecondary students' emotional-social intelligence and attitudes toward computer-based instructional materials. Research indicated that emotions and emotional intelligence directly impact motivation, while instructional design has been shown to impact student attitudes and subsequent engagement with…

The Relationship between Emotional Intelligence and Attitudes toward Computer-Based Instruction of Postsecondary Hospitality Students

ERIC Educational Resources Information Center

Behnke, Carl Alan

2009-01-01

The purpose of this study was to examine the relationship between postsecondary students' emotional-social intelligence and attitudes toward computer-based instructional materials. Research indicated that emotions and emotional intelligence directly impact motivation, while instructional design has been shown to impact student attitudes and…

The Use of Audio and Animation in Computer Based Instruction.

ERIC Educational Resources Information Center

Koroghlanian, Carol; Klein, James D.

This study investigated the effects of audio, animation, and spatial ability in a computer-based instructional program for biology. The program presented instructional material via test or audio with lean text and included eight instructional sequences presented either via static illustrations or animations. High school students enrolled in a…

Teaching Ethical Copyright Behavior: Assessing the Effects of a University-Sponsored Computing Ethics Program

ERIC Educational Resources Information Center

Siemens, Jennifer Christie; Kopp, Steven W.

2006-01-01

Universities have become sensitized to the potential for students' illegal downloading of copyrighted materials. Education has been advocated as one way to curb downloading of copyrighted digital content. This study investigates the effectiveness of a university-sponsored computing ethics education program. The program positively influenced…

Military Curricula for Vocational & Technical Education. Communications Computer Programmer, 4-2.

ERIC Educational Resources Information Center

Ohio State Univ., Columbus. National Center for Research in Vocational Education.

These student materials--study guides, handouts (some are manuals), a workbook, and programmed texts--for a secondary-postsecondary-level course for communications computer programmer are one of a number of military-developed curriculum packages selected for adaptation to vocational instruction and curriculum development in a civilian setting. A…

Enhancing Learning Outcomes in Computer-Based Training via Self-Generated Elaboration

ERIC Educational Resources Information Center

Cuevas, Haydee M.; Fiore, Stephen M.

2014-01-01

The present study investigated the utility of an instructional strategy known as the "query method" for enhancing learning outcomes in computer-based training. The query method involves an embedded guided, sentence generation task requiring elaboration of key concepts in the training material that encourages learners to "stop and…

Structure and Dynamics of Quasi-Ordered Systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Eckert, J.; Redondo, A.; Henson, N.J.

1999-07-09

The functionality of many materials of both fundamental and technological interest is often critically dependent on the nature and extent of any disorder that may be present. In addition, it is often difficult to understand the nature of disorder in quite well ordered systems. There is therefore an urgent need to develop better tools, both experimental and computational, for the study of such quasi-ordered systems. To this end, the authors have used neutron diffraction studies in an attempt to locate small metal clusters or molecules randomly distributed inside microporous catalytic materials. Specifically, they have used pair distribution function (PDF) analysis,more » as well as inelastic neutron scattering (INS) spectroscopy, to study interactions between adsorbate molecules and a microporous matrix. They have interfaced these experimental studies with computations of PDF analysis as well as modeling of the dynamics of adsorbates. These techniques will be invaluable in elucidating the local structure and function of many of these classes of materials.« less

The use of supercomputer modelling of high-temperature failure in pipe weldments to optimize weld and heat affected zone materials property selection

NASA Astrophysics Data System (ADS)

Wang, Z. P.; Hayhurst, D. R.

1994-07-01

The creep deformation and damage evolution in a pipe weldment has been modeled by using the finite-element continuum damage mechanics (CDM) method. The finite-element CDM computer program DAMAGE XX has been adapted to run with increased speed on a Cray XMP/416 supercomputer. Run times are sufficiently short (20 min) to permit many parametric studies to be carried out on vessel lifetimes for different weld and heat affected zone (HAZ) materials. Finite-element mesh sensitivity was studied first in order to select a mesh capable of correctly predicting experimentally observed results using at least possible computer time. A study was then made of the effect on the lifetime of a butt welded vessel of each of the commomly measured material parameters for the weld and HAZ materials. Forty different ferritic steel welded vessels were analyzed for a constant internal pressure of 45.5 MPa at a temperature of 565 C; each vessel having the same parent pipe material but different weld and HAZ materials. A lifetime improvement has been demonstrated of 30% over that obtained for the initial materials property data. A methodology for weldment design has been established which uses supercomputer-based CDM analysis techniques; it is quick to use, provides accurate results, and is a viable design tool.

Computer as Material: Messing about with Time.

ERIC Educational Resources Information Center

Franz, George; Papert, Seymour

1988-01-01

The computer, still a novel device in classrooms, may be incorporated as another learning tool. One method to accomplish this gave students the opportunity to build a clock using materials such as sand, water, or a computer. Additional projects are suggested. (JL)

Characterization of Meta-Materials Using Computational Electromagnetic Methods

NASA Technical Reports Server (NTRS)

Deshpande, Manohar; Shin, Joon

2005-01-01

An efficient and powerful computational method is presented to synthesize a meta-material to specified electromagnetic properties. Using the periodicity of meta-materials, the Finite Element Methodology (FEM) is developed to estimate the reflection and transmission through the meta-material structure for a normal plane wave incidence. For efficient computations of the reflection and transmission over a wide band frequency range through a meta-material a Finite Difference Time Domain (FDTD) approach is also developed. Using the Nicholson-Ross method and the Genetic Algorithms, a robust procedure to extract electromagnetic properties of meta-material from the knowledge of its reflection and transmission coefficients is described. Few numerical examples are also presented to validate the present approach.

Computational research on lithium ion battery materials

NASA Astrophysics Data System (ADS)

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.

Ab-initio study of electronic, magnetic and thermoelectric behaviors of LiV2O4 and LiCr2O4 using modified Becke-Johson (mBJ) potential

NASA Astrophysics Data System (ADS)

Ali, Saima; Rashid, Muhammad; Hassan, M.; Noor, N. A.; Mahmood, Q.; Laref, A.; Haq, Bakhtiar Ul

2018-05-01

Owing to the large energy storage capacity and higher working voltage, the spinel oxides LiV2O4 and LiCr2O4, have remained under intense research attention for utilization as electrode materials in lithium-ion batteries. In this study, we explore the half-metallic nature and thermoelectric response in both LiV2O4 and LiCr2O4 spinel oxides using ab-initio density functional theory (DFT) based computations. The ground-state energies of these compounds have been studied at the optimized structural parameters in the ferromagnetic phase. In order to obtain a correct picture of the electronic structure and magnetic properties, the modified Becke-Johnson (mBJ) potential is applied to compute the electronic structures. The half-metallic behavior is confirmed by the spin-polarized electronic band structures and density of state plots. The magnetic nature is elucidated by computing the John-Teller energy, direct and indirect exchange and crystal field splitting energies. Our computations indicate strong hybridization decreasing the V/Cr site magnetic moments and increasing magnetic momenta at the nonmagnetic atomic sites. We also present the computed parameters significant for expressing the thermoelectric response, which are electrical conductivity, thermal conductivity, See-beck coefficient and power factor. The computed properties are of immense interest owing to the potential spintronics and Li-ion battery applications of the studied spinel materials.

Materials requirements for optical processing and computing devices

NASA Technical Reports Server (NTRS)

Tanguay, A. R., Jr.

1985-01-01

Devices for optical processing and computing systems are discussed, with emphasis on the materials requirements imposed by functional constraints. Generalized optical processing and computing systems are described in order to identify principal categories of requisite components for complete system implementation. Three principal device categories are selected for analysis in some detail: spatial light modulators, volume holographic optical elements, and bistable optical devices. The implications for optical processing and computing systems of the materials requirements identified for these device categories are described, and directions for future research are proposed.

Stochastic Analysis and Design of Heterogeneous Microstructural Materials System

NASA Astrophysics Data System (ADS)

Xu, Hongyi

Advanced materials system refers to new materials that are comprised of multiple traditional constituents but complex microstructure morphologies, which lead to superior properties over the conventional materials. To accelerate the development of new advanced materials system, the objective of this dissertation is to develop a computational design framework and the associated techniques for design automation of microstructure materials systems, with an emphasis on addressing the uncertainties associated with the heterogeneity of microstructural materials. Five key research tasks are identified: design representation, design evaluation, design synthesis, material informatics and uncertainty quantification. Design representation of microstructure includes statistical characterization and stochastic reconstruction. This dissertation develops a new descriptor-based methodology, which characterizes 2D microstructures using descriptors of composition, dispersion and geometry. Statistics of 3D descriptors are predicted based on 2D information to enable 2D-to-3D reconstruction. An efficient sequential reconstruction algorithm is developed to reconstruct statistically equivalent random 3D digital microstructures. In design evaluation, a stochastic decomposition and reassembly strategy is developed to deal with the high computational costs and uncertainties induced by material heterogeneity. The properties of Representative Volume Elements (RVE) are predicted by stochastically reassembling SVE elements with stochastic properties into a coarse representation of the RVE. In design synthesis, a new descriptor-based design framework is developed, which integrates computational methods of microstructure characterization and reconstruction, sensitivity analysis, Design of Experiments (DOE), metamodeling and optimization the enable parametric optimization of the microstructure for achieving the desired material properties. Material informatics is studied to efficiently reduce the dimension of microstructure design space. This dissertation develops a machine learning-based methodology to identify the key microstructure descriptors that highly impact properties of interest. In uncertainty quantification, a comparative study on data-driven random process models is conducted to provide guidance for choosing the most accurate model in statistical uncertainty quantification. Two new goodness-of-fit metrics are developed to provide quantitative measurements of random process models' accuracy. The benefits of the proposed methods are demonstrated by the example of designing the microstructure of polymer nanocomposites. This dissertation provides material-generic, intelligent modeling/design methodologies and techniques to accelerate the process of analyzing and designing new microstructural materials system.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Slattery, Stuart R

ExaMPM is a mini-application for the Material Point Method (MPM) for studying the application of MPM to future exascale computing systems. MPM is a general method for computational mechanics and fluids and is used in a wide variety of science and engineering disciplines to study problems with large deformations, phase change, fracture, and other phenomena. ExaMPM provides a reference implementation of MPM as described in the 1994 work of Sulsky et.al. (Sulsky, Deborah, Zhen Chen, and Howard L. Schreyer. "A particle method for history-dependent materials." Computer methods in applied mechanics and engineering 118.1-2 (1994): 179-196.). The software can solve basicmore » MPM problems in solid mechanics using the original algorithm of Sulsky with explicit time integration, basic geometries, and free-slip and no-slip boundary conditions as described in the reference. ExaMPM is intended to be used as a starting point to design new parallel algorithms for the next generation of DOE supercomputers.« less

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

PubMed

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.

The M-Integral for Computing Stress Intensity Factors in Generally Anisotropic Materials

NASA Technical Reports Server (NTRS)

Warzynek, P. A.; Carter, B. J.; Banks-Sills, L.

2005-01-01

The objective of this project is to develop and demonstrate a capability for computing stress intensity factors in generally anisotropic materials. These objectives have been met. The primary deliverable of this project is this report and the information it contains. In addition, we have delivered the source code for a subroutine that will compute stress intensity factors for anisotropic materials encoded in both the C and Python programming languages and made available a version of the FRANC3D program that incorporates this subroutine. Single crystal super alloys are commonly used for components in the hot sections of contemporary jet and rocket engines. Because these components have a uniform atomic lattice orientation throughout, they exhibit anisotropic material behavior. This means that stress intensity solutions developed for isotropic materials are not appropriate for the analysis of crack growth in these materials. Until now, a general numerical technique did not exist for computing stress intensity factors of cracks in anisotropic materials and cubic materials in particular. Such a capability was developed during the project and is described and demonstrated herein.

ACM TOMS replicated computational results initiative

DOE PAGES

Heroux, Michael Allen

2015-06-03

In this study, the scientific community relies on the peer review process for assuring the quality of published material, the goal of which is to build a body of work we can trust. Computational journals such as The ACM Transactions on Mathematical Software (TOMS) use this process for rigorously promoting the clarity and completeness of content, and citation of prior work. At the same time, it is unusual to independently confirm computational results.

A high performance scientific cloud computing environment for materials simulations

NASA Astrophysics Data System (ADS)

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.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Crabtree, George; Glotzer, Sharon; McCurdy, Bill

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. Newmore » 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 abating, has enabled the development of computer simulations and models of unprecedented fidelity. We are at the threshold of a new era where the integrated synthesis, characterization, and modeling of complex materials and chemical processes will transform our ability to understand and design new materials and chemistries with predictive power. In turn, this predictive capability will transform technological innovation by accelerating the development and deployment of new materials and processes in products and manufacturing. Harnessing the potential of computational science and engineering for the discovery and development of materials and chemical processes is essential to maintaining leadership in these foundational fields that underpin energy technologies and industrial competitiveness. Capitalizing on the opportunities presented by simulation-based engineering and science in materials and chemistry will require an integration of experimental capabilities with theoretical and computational modeling; the development of a robust and sustainable infrastructure to support the development and deployment of advanced computational models; and the assembly of a community of scientists and engineers to implement this integration and infrastructure. This community must extend to industry, where incorporating predictive materials science and chemistry into design tools can accelerate the product development cycle and drive economic competitiveness. The confluence of new theories, new materials synthesis capabilities, and new computer platforms has created an unprecedented opportunity to implement a "materials-by-design" paradigm with wide-ranging benefits in technological innovation and scientific discovery. The Workshop on Computational Materials Science and Chemistry for Innovation was convened in Bethesda, Maryland, on July 26-27, 2010. Sponsored by the Department of Energy (DOE) Offices of Advanced Scientific Computing Research and Basic Energy Sciences, the workshop brought together 160 experts in materials science, chemistry, and computational science representing more than 65 universities, laboratories, and industries, and four agencies. The workshop examined seven foundational challenge areas in materials science and chemistry: materials for extreme conditions, self-assembly, light harvesting, chemical reactions, designer fluids, thin films and interfaces, and electronic structure. Each of these challenge areas is critical to the development of advanced energy systems, and each can be accelerated by the integrated application of predictive capability with theory and experiment. The workshop concluded that emerging capabilities in predictive modeling and simulation have the potential to revolutionize the development of new materials and chemical processes. Coupled with world-leading materials characterization and nanoscale science facilities, this predictive capability provides the foundation for an innovation ecosystem that can accelerate the discovery, development, and deployment of new technologies, including advanced energy systems. Delivering on the promise of this innovation ecosystem requires the following: Integration of synthesis, processing, characterization, theory, and simulation and modeling. Many of the newly established Energy Frontier Research Centers and Energy Hubs are exploiting this integration. Achieving/strengthening predictive capability in foundational challenge areas. Predictive capability in the seven foundational challenge areas described in this report is critical to the development of advanced energy technologies. Developing validated computational approaches that span vast differences in time and length scales. This fundamental computational challenge crosscuts all of the foundational challenge areas. Similarly challenging is coupling of analytical data from multiple instruments and techniques that are required to link these length and time scales. Experimental validation and quantification of uncertainty in simulation and modeling. Uncertainty quantification becomes increasingly challenging as simulations become more complex. Robust and sustainable computational infrastructure, including software and applications. For modeling and simulation, software equals infrastructure. To validate the computational tools, software is critical infrastructure that effectively translates huge arrays of experimental data into useful scientific understanding. An integrated approach for managing this infrastructure is essential. Efficient transfer and incorporation of simulation-based engineering and science in industry. Strategies for bridging the gap between research and industrial applications and for widespread industry adoption of integrated computational materials engineering are needed.« less

Nanotube Heterojunctions and Endo-Fullerenes for Nanoelectronics

NASA Technical Reports Server (NTRS)

Srivastava, Deepak; Menon, M.; Andriotis, Antonis; Cho, K.; Park, Jun; Biegel, Bryan A. (Technical Monitor)

2002-01-01

Topics discussed include: (1) Light-Weight Multi-Functional Materials: Nanomechanics; Nanotubes and Composites; Thermal/Chemical/Electrical Characterization; (2) Biomimetic/Revolutionary Concepts: Evolutionary Computing and Sensing; Self-Heating Materials; (3) Central Computing System: Molecular Electronics; Materials for Quantum Bits; and (4) Molecular Machines.

Effect of Surface Nonequilibrium Thermochemistry in Simulation of Carbon Based Ablators

NASA Technical Reports Server (NTRS)

Chen, Yih-Kang; Gokcen, Tahir

2012-01-01

This study demonstrates that coupling of a material thermal response code and a flow solver using finite-rate gas/surface interaction model provides time-accurate solutions for multidimensional ablation of carbon based charring ablators. The material thermal response code used in this study is the Two-dimensional Implicit Thermal Response and Ablation Program (TITAN), which predicts charring material thermal response and shape change on hypersonic space vehicles. Its governing equations include total energy balance, pyrolysis gas momentum conservation, and a three-component decomposition model. The flow code solves the reacting Navier-Stokes equations using Data Parallel Line Relaxation (DPLR) method. Loose coupling between material response and flow codes is performed by solving the surface mass balance in DPLR and the surface energy balance in TITAN. Thus, the material surface recession is predicted by finite-rate gas/surface interaction boundary conditions implemented in DPLR, and the surface temperature and pyrolysis gas injection rate are computed in TITAN. Two sets of gas/surface interaction chemistry between air and carbon surface developed by Park and Zhluktov, respectively, are studied. Coupled fluid-material response analyses of stagnation tests conducted in NASA Ames Research Center arc-jet facilities are considered. The ablating material used in these arc-jet tests was a Phenolic Impregnated Carbon Ablator (PICA). Computational predictions of in-depth material thermal response and surface recession are compared with the experimental measurements for stagnation cold wall heat flux ranging from 107 to 1100 Watts per square centimeter.

Effect of Non-Equilibrium Surface Thermochemistry in Simulation of Carbon Based Ablators

NASA Technical Reports Server (NTRS)

Chen, Yih-Kanq; Gokcen, Tahir

2012-01-01

This study demonstrates that coupling of a material thermal response code and a flow solver using non-equilibrium gas/surface interaction model provides time-accurate solutions for the multidimensional ablation of carbon based charring ablators. The material thermal response code used in this study is the Two-dimensional Implicit Thermal-response and AblatioN Program (TITAN), which predicts charring material thermal response and shape change on hypersonic space vehicles. Its governing equations include total energy balance, pyrolysis gas mass conservation, and a three-component decomposition model. The flow code solves the reacting Navier-Stokes equations using Data Parallel Line Relaxation (DPLR) method. Loose coupling between the material response and flow codes is performed by solving the surface mass balance in DPLR and the surface energy balance in TITAN. Thus, the material surface recession is predicted by finite-rate gas/surface interaction boundary conditions implemented in DPLR, and the surface temperature and pyrolysis gas injection rate are computed in TITAN. Two sets of nonequilibrium gas/surface interaction chemistry between air and the carbon surface developed by Park and Zhluktov, respectively, are studied. Coupled fluid-material response analyses of stagnation tests conducted in NASA Ames Research Center arc-jet facilities are considered. The ablating material used in these arc-jet tests was Phenolic Impregnated Carbon Ablator (PICA). Computational predictions of in-depth material thermal response and surface recession are compared with the experimental measurements for stagnation cold wall heat flux ranging from 107 to 1100 Watts per square centimeter.

In silico optimization of phase-change materials for digital memories: a survey of first-row transition-metal dopants for Ge₂Sb₂Te₅.

PubMed

Skelton, J M; Elliott, S R

2013-05-22

Phase-change materials are the alloys at the heart of an emerging class of next-generation, non-volatile digital memory technologies. However, the widely studied Ge-Sb-Te system possesses several undesirable properties, and enhancing its properties, e.g. by doping, is an area of active research. Various first-row transition-metal dopants have been shown to impart useful property enhancements, but a systematic study of the entire period has yet to be undertaken, and little has been done to investigate their interaction with the host material at the atomic level. We have carried out first-principles computer simulations of the complete phase-change cycle in Ge2Sb2Te5 doped with each of the ten first-row transition metals. In this article, we present a comprehensive survey of the electronic, magnetic and optical properties of these doped materials. We discuss in detail their atomic-level structure, and relate the microscopic behaviours of the dopant atoms to their influence on the Ge2Sb2Te5 host. By considering an entire family of similar materials, we identify trends and patterns which might be used to predict suitable dopants for optimizing materials for specific phase-change applications. The computational method employed here is general, and this materials-discovery approach could be applied in the future to study other families of potential dopants for such materials.

Design and implementation of a Windows NT network to support CNC activities

NASA Technical Reports Server (NTRS)

Shearrow, C. A.

1996-01-01

The Manufacturing, Materials, & Processes Technology Division is undergoing dramatic changes to bring it's manufacturing practices current with today's technological revolution. The Division is developing Computer Automated Design and Computer Automated Manufacturing (CAD/CAM) abilities. The development of resource tracking is underway in the form of an accounting software package called Infisy. These two efforts will bring the division into the 1980's in relationship to manufacturing processes. Computer Integrated Manufacturing (CIM) is the final phase of change to be implemented. This document is a qualitative study and application of a CIM application capable of finishing the changes necessary to bring the manufacturing practices into the 1990's. The documentation provided in this qualitative research effort includes discovery of the current status of manufacturing in the Manufacturing, Materials, & Processes Technology Division including the software, hardware, network and mode of operation. The proposed direction of research included a network design, computers to be used, software to be used, machine to computer connections, estimate a timeline for implementation, and a cost estimate. Recommendation for the division's improvement include action to be taken, software to utilize, and computer configurations.

Optical Computers and Space Technology

NASA Technical Reports Server (NTRS)

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.

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

NASA Astrophysics Data System (ADS)

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 materials genomics and computational materials design, to an active role as community scientific software developer (QUANTUM ESPRESSO, WanT, AFLOWpi)

Probabilistic Fiber Composite Micromechanics

NASA Technical Reports Server (NTRS)

Stock, Thomas A.

1996-01-01

Probabilistic composite micromechanics methods are developed that simulate expected uncertainties in unidirectional fiber composite properties. These methods are in the form of computational procedures using Monte Carlo simulation. The variables in which uncertainties are accounted for include constituent and void volume ratios, constituent elastic properties and strengths, and fiber misalignment. A graphite/epoxy unidirectional composite (ply) is studied to demonstrate fiber composite material property variations induced by random changes expected at the material micro level. Regression results are presented to show the relative correlation between predictor and response variables in the study. These computational procedures make possible a formal description of anticipated random processes at the intra-ply level, and the related effects of these on composite properties.

Computer-Assisted Learning in UK Engineering Degree Programmes: Lessons Learned from an Extensive Case Study Programme

ERIC Educational Resources Information Center

Rothberg, S. J.; Lamb, F. M.; Willis, L.

2006-01-01

This paper gives a synopsis of an extensive programme of case studies on real uses of computer-assisted learning (CAL) materials within UK engineering degree programmes. The programme was conducted between 2000 and 2003 and followed a questionnaire-based survey looking at CAL use in the UK and in Australia. The synopsis reveals a number of key…

Computer Assisted Educational Material Preparation for Fourth Grade Primary School Students' English Language Class in Teaching Numbers

ERIC Educational Resources Information Center

Yüzen, Abdulkadir; Karamete, Aysen

2016-01-01

In this study, using ADDIE instructional design model, it is aimed to prepare English language educational material for 4th grade primary students to teach them numbers. At the same time, ARCS model of motivation's attention, relevance and satisfaction phases are also taken into consideration. This study also comprises of Design Based Research…

Computational Nanotechnology Molecular Electronics, Materials and Machines

NASA Technical Reports Server (NTRS)

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.

Beyond CMOS computing with spin and polarization

NASA Astrophysics Data System (ADS)

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.

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

PubMed

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.

Computed 3D visualisation of an extinct cephalopod using computer tomographs

NASA Astrophysics Data System (ADS)

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.

Computed 3D visualisation of an extinct cephalopod using computer tomographs

PubMed Central

Lukeneder, Alexander

2012-01-01

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. PMID:24850976

Computer modelling of the optical behaviour of rare earth dopants in BaY2F8

NASA Astrophysics Data System (ADS)

Jackson, R. A.; Valerio, M. E. G.; Couto Dos Santos, M. A.; Amaral, J. B.

2005-01-01

BaY2F8, when doped with rare earth elements is a material of interest in the development of solid-state laser systems, especially for use in the infrared region. This paper presents the application of a new computational technique, which combines atomistic modelling and crystal field calculations in a study of rare earth doping of the material. Atomistic modelling is used to calculate the symmetry and detailed geometry of the dopant ion-host lattice system, and this information is then used to calculate the crystal field parameters, which are an important indicator in assessing the optical behaviour of the dopant-crystal system. Comparisons with the results of recent experimental work on this material are made.

Biological materials by design.

PubMed

Qin, Zhao; Dimas, Leon; Adler, David; Bratzel, Graham; Buehler, Markus J

2014-02-19

In this topical review we discuss recent advances in the use of physical insight into the way biological materials function, to design novel engineered materials 'from scratch', or from the level of fundamental building blocks upwards and by using computational multiscale methods that link chemistry to material function. We present studies that connect advances in multiscale hierarchical material structuring with material synthesis and testing, review case studies of wood and other biological materials, and illustrate how engineered fiber composites and bulk materials are designed, modeled, and then synthesized and tested experimentally. The integration of experiment and simulation in multiscale design opens new avenues to explore the physics of materials from a fundamental perspective, and using complementary strengths from models and empirical techniques. Recent developments in this field illustrate a new paradigm by which complex material functionality is achieved through hierarchical structuring in spite of simple material constituents.

Thermal insulation materials for inside applications: Hygric and thermal properties

NASA Astrophysics Data System (ADS)

Jerman, Miloš; Černý, Robert

2017-11-01

Two thermal insulation materials suitable for the application on the interior side of historical building envelopes, namely calcium silicate and polyurethane-based foam are studied. Moisture diffusivity and thermal conductivity of both materials, as fundamental moisture and heat transport parameters, are measured in a dependence on moisture content. The measured data will be used as input parameters in computer simulation studies which will provide moisture and temperature fields necessary for an appropriate design of interior thermal insulation systems.

Materials for Digital Optical Design:. a Survey Study

NASA Astrophysics Data System (ADS)

Ismail, Ayman Abdel Khader; Ismail, Imane Aly Saroit; Ahmed, S. H.

2010-04-01

In the last few years digital optical design had major attention in research fields. Many researches were published in the fields of optical materials, instruments, circuit design and devices. This is considered to be the most multidisciplinary field and requires for its success collaborative efforts of many disciplines, ranging from device and optical engineers to computer architects, chemists, material scientists, and optical physicists. In this study we will introduce a survey of the latest papers in the field of optical materials and its properties for light; this paper is organized in three major sections, optical glasses, compound materials and nonlinear absorption (multi photon absorption) and up-conversion.

Computational chemistry

NASA Technical Reports Server (NTRS)

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.

An integrated computational tool for precipitation simulation

NASA Astrophysics Data System (ADS)

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.

What hinders teachers in using computer and video games in the classroom? Exploring factors inhibiting the uptake of computer and video games.

PubMed

Baek, Young Kyun

2008-12-01

The purpose of this study is to identify factors inhibiting teachers' use of computer and video games in the classroom setting and to examine the degree to which teaching experience and gender affect attitudes toward using games. Six factors that hinder teachers' use of games in the classroom were discovered: Inflexibility of curriculum, Negative effects of gaming, Students' lack of readiness, Lack of supporting materials, Fixed class schedules, and Limited budgets. Lack of supporting material, Fixed class schedules, and Limited budgets were factors that female teachers believed to be more serious obstacles to game use in the classroom than male teachers did. Experienced teachers, more so than inexperienced teachers, believed that adopting games in teaching was hindered by Inflexibility of curriculum and Negative effects of gaming. On the other hand, inexperienced teachers, more so than experienced teachers, believed that adopting games in teaching is less hindered by Lack of supporting materials and Fixed class schedules.

Magazine Ranks Colleges on How "Wired" They Are; MIT Comes Out on Top.

ERIC Educational Resources Information Center

McCollum, Kelly

1997-01-01

A recent study rated colleges and universities on computer connectedness, using such criteria as faculty use of the Internet for academic purposes (online homework, course home pages, online academic materials); required courses in Internet use; computers, wires, and network connections for students and faculty; non-academic Internet services…

Assessment of Computer-Mediated Module Intervention in a Pharmacy Calculations Course

ERIC Educational Resources Information Center

Bell, Edward C.; Fike, David S.; Liang, Dong; Lockman, Paul R.; McCall, Kenneth L.

2017-01-01

Computer module intervention is the process of exposing students to a series of discrete exercises for the purpose of strengthening students' familiarity with conceptual material. The method has been suggested as a remedy to student under-preparedness. This study was conducted to determine the effectiveness of module intervention in improving and…

Computer Simulation of Compression and Energy Release upon Laser Irradiation of Cylindrically Symmetric Target

NASA Astrophysics Data System (ADS)

Kuzenov, V. V.

2017-12-01

The paper is devoted to the theoretical and computational study of compression and energy release for magneto-inertial plasma confinement. This approach makes it possible to create new high-density plasma sources, apply them in materials science experiments, and use them in promising areas of power engineering.

Where Computer Science and Cultural Studies Collide

ERIC Educational Resources Information Center

Kirschenbaum, Matthew

2009-01-01

Most users have no more knowledge of what their computer or code is actually doing than most automobile owners have of their carburetor or catalytic converter. Nor is any such knowledge necessarily needed. But for academics, driven by an increasing emphasis on the materiality of new media--that is, the social, cultural, and economic factors…

Stretching Capabilities: Children with Disabilities Playing TV and Computer Games

ERIC Educational Resources Information Center

Wasterfors, David

2011-01-01

Intervention studies show that if children with disabilities play motion-controlled TV and computer games for training purposes their motivation increases and their training becomes more intensive, but why this happens has not been explained. This article addresses this question with the help of ethnographic material from a public project in…

A numerical study of different projection-based model reduction techniques applied to computational homogenisation

NASA Astrophysics Data System (ADS)

Soldner, Dominic; Brands, Benjamin; Zabihyan, Reza; Steinmann, Paul; Mergheim, Julia

2017-10-01

Computing the macroscopic material response of a continuum body commonly involves the formulation of a phenomenological constitutive model. However, the response is mainly influenced by the heterogeneous microstructure. Computational homogenisation can be used to determine the constitutive behaviour on the macro-scale by solving a boundary value problem at the micro-scale for every so-called macroscopic material point within a nested solution scheme. Hence, this procedure requires the repeated solution of similar microscopic boundary value problems. To reduce the computational cost, model order reduction techniques can be applied. An important aspect thereby is the robustness of the obtained reduced model. Within this study reduced-order modelling (ROM) for the geometrically nonlinear case using hyperelastic materials is applied for the boundary value problem on the micro-scale. This involves the Proper Orthogonal Decomposition (POD) for the primary unknown and hyper-reduction methods for the arising nonlinearity. Therein three methods for hyper-reduction, differing in how the nonlinearity is approximated and the subsequent projection, are compared in terms of accuracy and robustness. Introducing interpolation or Gappy-POD based approximations may not preserve the symmetry of the system tangent, rendering the widely used Galerkin projection sub-optimal. Hence, a different projection related to a Gauss-Newton scheme (Gauss-Newton with Approximated Tensors- GNAT) is favoured to obtain an optimal projection and a robust reduced model.

Correction of energy-dependent systematic errors in dual-energy X-ray CT using a basis material coefficients transformation method

NASA Astrophysics Data System (ADS)

Goh, K. L.; Liew, S. C.; Hasegawa, B. H.

1997-12-01

Computer simulation results from our previous studies showed that energy dependent systematic errors exist in the values of attenuation coefficient synthesized using the basis material decomposition technique with acrylic and aluminum as the basis materials, especially when a high atomic number element (e.g., iodine from radiographic contrast media) was present in the body. The errors were reduced when a basis set was chosen from materials mimicking those found in the phantom. In the present study, we employed a basis material coefficients transformation method to correct for the energy-dependent systematic errors. In this method, the basis material coefficients were first reconstructed using the conventional basis materials (acrylic and aluminum) as the calibration basis set. The coefficients were then numerically transformed to those for a more desirable set materials. The transformation was done at the energies of the low and high energy windows of the X-ray spectrum. With this correction method using acrylic and an iodine-water mixture as our desired basis set, computer simulation results showed that accuracy of better than 2% could be achieved even when iodine was present in the body at a concentration as high as 10% by mass. Simulation work had also been carried out on a more inhomogeneous 2D thorax phantom of the 3D MCAT phantom. The results of the accuracy of quantitation were presented here.

Graphics and composite material computer program enhancements for SPAR

NASA Technical Reports Server (NTRS)

Farley, G. L.; Baker, D. J.

1980-01-01

User documentation is provided for additional computer programs developed for use in conjunction with SPAR. These programs plot digital data, simplify input for composite material section properties, and compute lamina stresses and strains. Sample problems are presented including execution procedures, program input, and graphical output.

10 CFR 2.1003 - Availability of material.

Code of Federal Regulations, 2013 CFR

2013-01-01

... its license application for a geologic repository, the NRC shall make available no later than thirty... privilege in § 2.1006, graphic-oriented documentary material that includes raw data, computer runs, computer... discrepancies; (ii) Gauge, meter and computer settings; (iii) Probe locations; (iv) Logging intervals and rates...

10 CFR 2.1003 - Availability of material.

Code of Federal Regulations, 2014 CFR

2014-01-01

... its license application for a geologic repository, the NRC shall make available no later than thirty... privilege in § 2.1006, graphic-oriented documentary material that includes raw data, computer runs, computer... discrepancies; (ii) Gauge, meter and computer settings; (iii) Probe locations; (iv) Logging intervals and rates...

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

NASA Astrophysics Data System (ADS)

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.

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

NASA Astrophysics Data System (ADS)

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.

The effects of different restorative materials on the detection of approximal caries in cone-beam computed tomography scans with and without metal artifact reduction mode.

PubMed

Cebe, Fatma; Aktan, Ali Murat; Ozsevik, Abdul Semih; Ciftci, Mehmet Ertugrul; Surmelioglu, Hatice Derya

2017-03-01

The aim of this study was to investigate the influence of artifacts produced by different restorative materials on the detection of approximal caries in cone-beam computed tomography (CBCT) scans with and without the application of an artifact-reduction (AR) option. Ninety-eight noncavitated premolar and molar teeth were placed with approximal contacts consisting of 2 sound or carious teeth and 1 mesial-occlusal-distal restored tooth with resin-modified glass-ionomer cement (RMGIC), amalgam, composite, ceramic-based composite (CBC), or computer-aided design-computer-aided manufacturing (CAD-CAM) zirconia materials in between. The teeth were scanned with a CBCT system with and without the AR option. Images were evaluated by 2 observers. The teeth were histologically evaluated, and sensitivity, specificity, and areas under the receiver operating characteristic (ROC) curve were calculated according to the appropriate threshold. Specificity and sensitivity values for contact surfaces ranged from 0-48.39 and 82.93-98.40, respectively. The AR option affected (P < .05) approximal caries detection of the amalgam, composite, CAD-CAM, and CBC groups in contact surfaces and composite and RMGIC groups in noncontact surfaces. Artifacts produced by different restorative materials could affect approximal caries detection in CBCT scans. Use of the AR option with CBCT scans increases the accuracy of approximal caries detection. Copyright © 2016 Elsevier Inc. All rights reserved.

In vitro Fracture strength and hardness of different computer-aided design/computer-aided manufacturing inlays.

PubMed

Sagsoz, O; Yildiz, M; Hojjat Ghahramanzadeh, A S L; Alsaran, A

2018-03-01

The purpose of this study was to examine the fracture strength and surface microhardness of computer-aided design/computer-aided manufacturing (CAD/CAM) materials in vitro. Mesial-occlusal-distal inlays were made from five different CAD/CAM materials (feldspathic ceramic, CEREC blocs; leucite-reinforced ceramic, IPS Empress CAD; resin nano ceramic, 3M ESPE Lava Ultimate; hybrid ceramic, VITA Enamic; and lithium disilicate ceramic, IPS e.max CAD) using CEREC 4 CAD/CAM system. Samples were adhesively cemented to metal analogs with a resin cement (3M ESPE, U200). The fracture tests were carried out with a universal testing machine. Furthermore, five samples were prepared from each CAD/CAM material for micro-Vickers hardness test. Data were analyzed with statistics software SPSS 20 (IBM Corp., New York, USA). Fracture strength of lithium disilicate inlays (3949 N) was found to be higher than other ceramic inlays (P < 0.05). There was no difference between other inlays statistically (P > 0.05). The highest micro-Vickers hardness was measured in lithium disilicate samples, and the lowest was in resin nano ceramic samples. Fracture strength results demonstrate that inlays can withstand the forces in the mouth. Statistical results showed that fracture strength and micro-Vickers hardness of feldspathic ceramic, leucite-reinforced ceramic, and lithium disilicate ceramic materials had a positive correlation.

The application of artificial intelligence in the optimal design of mechanical systems

NASA Astrophysics Data System (ADS)

Poteralski, A.; Szczepanik, M.

2016-11-01

The paper is devoted to new computational techniques in mechanical optimization where one tries to study, model, analyze and optimize very complex phenomena, for which more precise scientific tools of the past were incapable of giving low cost and complete solution. Soft computing methods differ from conventional (hard) computing in that, unlike hard computing, they are tolerant of imprecision, uncertainty, partial truth and approximation. The paper deals with an application of the bio-inspired methods, like the evolutionary algorithms (EA), the artificial immune systems (AIS) and the particle swarm optimizers (PSO) to optimization problems. Structures considered in this work are analyzed by the finite element method (FEM), the boundary element method (BEM) and by the method of fundamental solutions (MFS). The bio-inspired methods are applied to optimize shape, topology and material properties of 2D, 3D and coupled 2D/3D structures, to optimize the termomechanical structures, to optimize parameters of composites structures modeled by the FEM, to optimize the elastic vibrating systems to identify the material constants for piezoelectric materials modeled by the BEM and to identify parameters in acoustics problem modeled by the MFS.

[Dosimetric evaluation of eye lense shieldings in computed tomography examination--measurements and Monte Carlo simulations].

PubMed

Wulff, Jorg; Keil, Boris; Auvanis, Diyala; Heverhagen, Johannes T; Klose, Klaus Jochen; Zink, Klemens

2008-01-01

The present study aims at the investigation of eye lens shielding of different composition for the use in computed tomography examinations. Measurements with thermo-luminescent dosimeters and a simple cylindrical waterfilled phantom were performed as well as Monte Carlo simulations with an equivalent geometry. Besides conventional shielding made of Bismuth coated latex, a new shielding with a mixture of metallic components was analyzed. This new material leads to an increased dose reduction compared to the Bismuth shielding. Measured and Monte Carlo simulated dose reductions are in good agreement and amount to 34% for the Bismuth shielding and 46% for the new material. For simulations the EGSnrc code system was used and a new application CTDOSPP was developed for the simulation of the computed tomography examination. The investigations show that a satisfying agreement between simulation and measurement with the chosen geometries of this study could only be achieved, when transport of secondary electrons was accounted for in the simulation. The amount of scattered radiation due to the protector by fluorescent photons was analyzed and is larger for the new material due to the smaller atomic number of the metallic components.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Twieg, R.J.

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., 7more » tabs. (WRF)« less

Thermal stresses in composite tubes using complementary virtual work

NASA Technical Reports Server (NTRS)

Hyer, M. W.; Cooper, D. E.

1988-01-01

This paper addresses the computation of thermally induced stresses in layered, fiber-reinforced composite tubes subjected to a circumferential gradient. The paper focuses on using the principle of complementary virtual work, in conjunction with a Ritz approximation to the stress field, to study the influence on the predicted stresses of including temperature-dependent material properties. Results indicate that the computed values of stress are sensitive to the temperature dependence of the matrix-direction compliance and matrix-direction thermal expansion in the plane of the lamina. There is less sensitivity to the temperature dependence of the other material properties.

Materials discovery guided by data-driven insights

NASA Astrophysics Data System (ADS)

Klintenberg, Mattias

As the computational power continues to grow systematic computational exploration has become an important tool for materials discovery. In this presentation the Electronic Structure Project (ESP/ELSA) will be discussed and a number of examples presented that show some of the capabilities of a data-driven methodology for guiding materials discovery. These examples include topological insulators, detector materials and 2D materials. ESP/ELSA is an initiative that dates back to 2001 and today contain many tens of thousands of materials that have been investigated using a robust and high accuracy electronic structure method (all-electron FP-LMTO) thus providing basic materials first-principles data for most inorganic compounds that have been structurally characterized. The web-site containing the ESP/ELSA data has as of today been accessed from more than 4,000 unique computers from all around the world.

Bed material transport in the Virgin River, Utah

USGS Publications Warehouse

Andrews, E.D.

2000-01-01

Detailed information concerning the rate and particle size distribution of bed material transport by streamflows can be very difficult and expensive to obtain, especially where peak streamflows are brief and bed material is poorly sorted, including some very large boulders. Such streams, however, are common in steep, arid watersheds. Any computational approach must consider that (1) only the smaller particle sizes present on the streambed move even during large floods and (2) the largest bed particles exert a significant form drag on the flow. Conventional methods that rely on a single particle size to estimate the skin friction shear stress acting on the mobile fraction of the bed material perform poorly. Instead, for this study, the skin friction shear stress was calculated for the observed range of streamflows by calculating the form drag exerted on the reach‐averaged flow field by all particle sizes. Suspended and bed load transported rates computed from reach‐averaged skin friction shear stress are in excellent agreement with measured transport rates. The computed mean annual bed material load, including both bed load and suspended load, of the East Fork Virgin River for the water years 1992‐1996 was approximately 1.3×10 5 t. A large portion of the bed material load consists of sand‐sized particles, 0.062–1.0 mm in diameter, that are transported in suspension. Such particles, however, constituted only 10% of the surface bed material and less than 25% of the subsurface bed material. The mean annual quantity of bed load transported was 1060 t/yr with a median size of 15 mm.

A Web-Based and Print-Based Computer-Tailored Physical Activity Intervention for Prostate and Colorectal Cancer Survivors: A Comparison of User Characteristics and Intervention Use.

PubMed

Golsteijn, Rianne Henrica Johanna; Bolman, Catherine; Peels, Denise Astrid; Volders, Esmee; de Vries, Hein; Lechner, Lilian

2017-08-23

Physical activity (PA) is beneficial in improving negative physical and psychological effects of cancer. The rapidly increasing number of cancer survivors, resulting from aging and improved cancer care, emphasizes the importance to develop and provide low cost, easy accessible PA programs. Such programs could be provided through the Internet, but that could result in the exclusion of cancer survivors not familiar with the Internet. Therefore, we developed a computer-tailored PA intervention for prostate and colorectal cancer survivors in which both Web-based and print materials are provided, and participants can choose their own preferred delivery mode. The aim of this study was to assess participants' characteristics related to delivery mode and use of intervention materials. We studied characteristics of participants using Web-based and printed intervention materials in a randomized controlled trial (RCT). Prostate and colorectal cancer survivors recruited from hospitals were randomized to OncoActive (computer-tailored PA intervention) or a usual-care control group. OncoActive participants received both Web-based and printed materials. Participants were classified into initial print- or Web-based participants based on their preferred mode of completion of the first questionnaire, which was needed for the computer-tailored PA advice. Intervention material use during the remainder of the intervention was compared for initial print- or Web-based participants. Additionally, participants were classified into those using only print materials and those using Web-based materials. Differences in participant characteristics and intervention material use were studied through analysis of variance (ANOVAs), chi-square tests, and logistic regressions. The majority of the participants in the intervention group were classified as initial Web-based participants (170/249, 68.3%), and 84.9% (191/249) used Web-based intervention materials. Dropout was low (15/249, 6.0%) and differed between initial Web-based (4/170, 2.4%) and print-based (11/79, 14%) participants. Participants were less likely to start Web-based with higher age (odds ratio [OR]=0.93), longer time since last treatment (OR=0.87), and higher fatigue (OR=0.96), and more likely with higher education (OR=4.08) and having completed treatments (OR=5.58). Those who were older (OR=0.93) and post treatment for a longer time (OR=0.86) were less likely to use Web-based intervention materials. Initial print-based participants predominantly used print-based materials, whereas initial Web-based participants used both print- and Web-based materials. To our knowledge, this is one of the first studies that assessed participant characteristics related to delivery mode in an intervention in which participants had a free choice of delivery modes. Use of print-based materials among the initial Web-based participants was substantial, indicating the importance of print-based materials. According to our findings, it may be important to offer Web- and print-based materials alongside each other. Providing Web-based materials only may exclude older, less educated, more fatigued, or currently treated participants; these groups are especially more vulnerable and could benefit most from PA interventions. ©Rianne Henrica Johanna Golsteijn, Catherine Bolman, Denise Astrid Peels, Esmee Volders, Hein de Vries, Lilian Lechner. Originally published in the Journal of Medical Internet Research (http://www.jmir.org), 23.08.2017.

32 CFR 701.53 - FOIA fee schedule.

Code of Federal Regulations, 2010 CFR

2010-07-01

... above 45.00 (e) Audiovisual documentary materials. Search costs are computed as for any other record... the work. Audiovisual materials provided to a requester need not be in reproducible format or quality... shall be computed in the manner described for audiovisual documentary material. (g) Costs for special...

Photovoltaic module encapsulation design and materials section, volume 2

NASA Technical Reports Server (NTRS)

Cuddihy, E. F.

1984-01-01

Tests for chemical structure, material properties, water absorption, aging and curing agent of Ethylene Vinyl Acetate (EVA) and UV absorption studies are carried out. A computer model was developed for thermal optical modeling, to investigate dependence between module operating temperature and solar insolation, and heat dissapation behavior. Structural analyses were performed in order to determine the stress distribution under wind and heat conditions. Curves are shown for thermal loading conditions. An electrical isolation was carried out to investigate electrical stress aging of non-metallic encapsulation materials and limiting material flaws, and to develop a computer model of electrical fields and stresses in encapsulation materials. In addition, a mathematical model was developed and tests were conducted to predict hygroscopic and thermal expansion and contraction on a plastic coated wooden substrate. Thermal cycle and humidity freezing cycle tests, partial discharge tests, and hail impact tests were also carried out. Finally, the effects of soiling on the surface of photovoltaic modules were investigated. Two antisoiling coatings, a fluorinated silane and perflourodecanoic acid were considered.

Rational design of novel cathode materials in solid oxide fuel cells using first-principles simulations

NASA Astrophysics Data System (ADS)

Choi, YongMan; Lin, M. C.; Liu, Meilin

The search for clean and renewable sources of energy represents one of the most vital challenges facing us today. Solid oxide fuel cells (SOFCs) are among the most promising technologies for a clean and secure energy future due to their high energy efficiency and excellent fuel flexibility (e.g., direct utilization of hydrocarbons or renewable fuels). To make SOFCs economically competitive, however, development of new materials for low-temperature operation is essential. Here we report our results on a computational study to achieve rational design of SOFC cathodes with fast oxygen reduction kinetics and rapid ionic transport. Results suggest that surface catalytic properties are strongly correlated with the bulk transport properties in several material systems with the formula of La 0.5Sr 0.5BO 2.75 (where B = Cr, Mn, Fe, or Co). The predictions seem to agree qualitatively with available experimental results on these materials. This computational screening technique may guide us to search for high-efficiency cathode materials for a new generation of SOFCs.

Computer program for determination of concentrations of trace elements in components of water systems by nondestructive activation analysis (in German)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Slavic, I.; Draskovic, R.; Tasovac, T.

1973-03-01

A computer program for the determination of trace elements in components of the water systems bed material, suspended material, dissolved substances, plankton, algae) by nondestructive activation analysis was developed. Results of the determination of Cr, Sb, Sc, Fe, Co, Na, and La concentrations in suspended materials from the Danube river, obtained by interpretation of data with a CDC- 3600 computer (64 k words), are presented. (auth)

Multi-scale Material Appearance

NASA Astrophysics Data System (ADS)

Wu, Hongzhi

Modeling and rendering the appearance of materials is important for a diverse range of applications of computer graphics - from automobile design to movies and cultural heritage. The appearance of materials varies considerably at different scales, posing significant challenges due to the sheer complexity of the data, as well the need to maintain inter-scale consistency constraints. This thesis presents a series of studies around the modeling, rendering and editing of multi-scale material appearance. To efficiently render material appearance at multiple scales, we develop an object-space precomputed adaptive sampling method, which precomputes a hierarchy of view-independent points that preserve multi-level appearance. To support bi-scale material appearance design, we propose a novel reflectance filtering algorithm, which rapidly computes the large-scale appearance from small-scale details, by exploiting the low-rank structures of Bidirectional Visible Normal Distribution Functions and pre-rotated Bidirectional Reflectance Distribution Functions in the matrix formulation of the rendering algorithm. This approach can guide the physical realization of appearance, as well as the modeling of real-world materials using very sparse measurements. Finally, we present a bi-scale-inspired high-quality general representation for material appearance described by Bidirectional Texture Functions. Our representation is at once compact, easily editable, and amenable to efficient rendering.

Accurate Characterization of the Pore Volume in Microporous Crystalline Materials

PubMed Central

2017-01-01

Pore volume is one of the main properties for the characterization of microporous crystals. It is experimentally measurable, and it can also be obtained from the refined unit cell by a number of computational techniques. In this work, we assess the accuracy and the discrepancies between the different computational methods which are commonly used for this purpose, i.e, geometric, helium, and probe center pore volumes, by studying a database of more than 5000 frameworks. We developed a new technique to fully characterize the internal void of a microporous material and to compute the probe-accessible and -occupiable pore volume. We show that, unlike the other definitions of pore volume, the occupiable pore volume can be directly related to the experimentally measured pore volumes from nitrogen isotherms. PMID:28636815

Accurate Characterization of the Pore Volume in Microporous Crystalline Materials

DOE PAGES

Ongari, Daniele; Boyd, Peter G.; Barthel, Senja; ...

2017-06-21

Pore volume is one of the main properties for the characterization of microporous crystals. It is experimentally measurable, and it can also be obtained from the refined unit cell by a number of computational techniques. In this work, we assess the accuracy and the discrepancies between the different computational methods which are commonly used for this purpose, i.e, geometric, helium, and probe center pore volumes, by studying a database of more than 5000 frameworks. We developed a new technique to fully characterize the internal void of a microporous material and to compute the probe-accessible and -occupiable pore volume. Lasty, wemore » show that, unlike the other definitions of pore volume, the occupiable pore volume can be directly related to the experimentally measured pore volumes from nitrogen isotherms.« less

3D chemical imaging in the laboratory by hyperspectral X-ray computed tomography

PubMed Central

Egan, C. K.; Jacques, S. D. M.; Wilson, M. D.; Veale, M. C.; Seller, P.; Beale, A. M.; Pattrick, R. A. D.; Withers, P. J.; Cernik, R. J.

2015-01-01

We report the development of laboratory based hyperspectral X-ray computed tomography which allows the internal elemental chemistry of an object to be reconstructed and visualised in three dimensions. The method employs a spectroscopic X-ray imaging detector with sufficient energy resolution to distinguish individual elemental absorption edges. Elemental distributions can then be made by K-edge subtraction, or alternatively by voxel-wise spectral fitting to give relative atomic concentrations. We demonstrate its application to two material systems: studying the distribution of catalyst material on porous substrates for industrial scale chemical processing; and mapping of minerals and inclusion phases inside a mineralised ore sample. The method makes use of a standard laboratory X-ray source with measurement times similar to that required for conventional computed tomography. PMID:26514938

Nondestructive microimaging during preclinical pin-on-plate testing of novel materials for arthroplasty.

PubMed

Teeter, Matthew G; Langohr, G Daniel G; Medley, John B; Holdsworth, David W

2014-02-01

The purpose of this study was to determine the ability of micro-computed tomography to quantify wear in preclinical pin-on-plate testing of materials for use in joint arthroplasty. Wear testing of CoCr pins articulating against six polyetheretherketone plates was performed using a pin-on-plate apparatus over 2 million cycles. Change in volume due to wear was quantified with gravimetric analysis and with micro-computed tomography, and the volumes were compared. Separately, the volume of polyetheretherketone pin-on-plate specimens that had been soaking in fluid for 52 weeks was quantified with both gravimetric analysis and micro-computed tomography, and repeated after drying. The volume change with micro-computed tomography was compared to the mass change with gravimetric analysis. The mean wear volume measured was 8.02 ± 6.38 mm(3) with gravimetric analysis and 6.76 ± 5.38 mm(3) with micro-computed tomography (p = 0.06). Micro-computed tomography volume measurements did not show a statistically significant change with drying for either the plates (p = 0.60) or the pins (p = 0.09), yet drying had a significant effect on the gravimetric mass measurements for both the plates (p = 0.03) and the pins (p = 0.04). Micro-computed tomography provided accurate measurements of wear in polyetheretherketone pin-on-plate test specimens, and no statistically significant change was caused by fluid uptake. Micro-computed tomography quantifies wear depth and wear volume, mapped to the specific location of damage on the specimen, and is also capable of examining subsurface density as well as cracking. Its noncontact, nondestructive nature makes it ideal for preclinical testing of materials, in which further additional analysis techniques may be utilized.

Adhesive Bonding to Hybrid Materials: An Overview of Materials and Recommendations.

PubMed

Spitznagel, Frank A; Vuck, Alexander; Gierthmühlen, Petra C; Blatz, Markus B; Horvath, Sebastian D

2016-10-01

Recently, hybrid materials have been introduced to the dental market. Together with computer-assisted design/computer-assisted manufacturing (CAD/CAM) composite resins, they form a new class of dental CAD/CAM materials that combine the positive effects of ceramics and composites. As bonding is essential for their clinical longevity, it is crucial to have a good understanding of their material properties and cementation protocols. This review offers clinicians an overview of available hybrid materials and recommendations for their respective adhesive placements.

A Pilot Study of the Naming Transaction Shell

DTIC Science & Technology

1991-06-01

effective computer-based instructional design. AIDA will take established theories of knowledge, learning , and instruction and incorporate the theories...felt that anyone could learn to use the system both in design and delivery modes. Traditional course development (non- computer instruction) for the...students were studying and learning the material in the text. This often resulted in wasted effort in the simulator. By ensuring that the students knew the

Computational dynamics of soft machines

NASA Astrophysics Data System (ADS)

Hu, Haiyan; Tian, Qiang; Liu, Cheng

2017-06-01

Soft machine refers to a kind of mechanical system made of soft materials to complete sophisticated missions, such as handling a fragile object and crawling along a narrow tunnel corner, under low cost control and actuation. Hence, soft machines have raised great challenges to computational dynamics. In this review article, recent studies of the authors on the dynamic modeling, numerical simulation, and experimental validation of soft machines are summarized in the framework of multibody system dynamics. The dynamic modeling approaches are presented first for the geometric nonlinearities of coupled overall motions and large deformations of a soft component, the physical nonlinearities of a soft component made of hyperelastic or elastoplastic materials, and the frictional contacts/impacts of soft components, respectively. Then the computation approach is outlined for the dynamic simulation of soft machines governed by a set of differential-algebraic equations of very high dimensions, with an emphasis on the efficient computations of the nonlinear elastic force vector of finite elements. The validations of the proposed approaches are given via three case studies, including the locomotion of a soft quadrupedal robot, the spinning deployment of a solar sail of a spacecraft, and the deployment of a mesh reflector of a satellite antenna, as well as the corresponding experimental studies. Finally, some remarks are made for future studies.

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

NASA Astrophysics Data System (ADS)

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

2015-07-01

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.

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

NASA Astrophysics Data System (ADS)

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.

Investigation of single crystal ferrite thin films

NASA Technical Reports Server (NTRS)

Mee, J. E.; Besser, P. J.; Elkins, P. E.; Glass, H. L.; Whitcomb, E. C.

1972-01-01

Materials suitable for use in magnetic bubble domain memories were developed for aerospace applications. Practical techniques for the preparation of such materials in forms required for fabrication of computer memory devices were considered. The materials studied were epitaxial films of various compositions of the gallium-substituted yttrium gadolinium iron garnet system. The major emphasis was to determine their bubble properties and the conditions necessary for growing uncracked, high quality films.

Microgravity: Molecular Dynamics Simulations at the NCCS Probe the Behavior of Liquids in Low Gravity

NASA Technical Reports Server (NTRS)

2002-01-01

The life of the very small, whether in something as complicated as a human cell or as simple as a drop of water, is of fundamental scientific interest: By knowing how a tiny amount of material reacts to changes in its environment, scientists maybe able to answer questions about how a bulk of material would react to comparable changes. NASA is in the forefront of computational research into a broad range of basic scientific questions about fluid dynamics and the nature of liquid boundary instability. For example, one important issue for the space program is how drops of water and other materials will behave in the low-gravity environment of space and how the low gravity will affect the transport and containment of these materials. Accurate prediction of this behavior is among the aims of a set of molecular dynamics experiments carried out on the NCCSs Cray supercomputers. In conventional computational studies of materials, matter is treated as continuous - a macroscopic whole without regard to its molecular parts - and the behavior patterns of the matter in various physical environments are studied using well-established differential equations and mathematical parameters based on physical properties such as compressibility density, heat capacity, and vapor pressure of the bulk material.

Dynamic toughness in elastic nonlinear viscous solids

NASA Astrophysics Data System (ADS)

Tang, S.; Guo, T. F.; Cheng, L.

2009-02-01

This work addresses the interrelationship among dissipative mechanisms—material separation in the fracture process zone (FPZ), nonelastic deformation in the surrounding background material and kinetic energy—and how they affect the macroscopic dynamic fracture toughness as well as the limiting crack speed in strain rate sensitive materials. To this end, a micromechanics-based model for void growth in a nonlinear viscous solid is incorporated into a microporous strip of cell elements that forms the FPZ. The latter is surrounded by background material described by conventional constitutive relations. In the first part of the paper, the background material is assumed to be purely elastic. Here, the computed dynamic fracture toughness is a convex function of crack velocity. In the second part, the background material as well as the FPZ are described by similar rate-sensitivity parameters. Voids grow in the strain rate strengthened FPZ as the crack velocity increases. Consequently, the work of separation increases. By contrast, the inelastic dissipation in the background material appears to be a concave function of crack velocity. At the lower crack velocity regime, where dissipation in the background material is dominant, toughness decreases as crack velocity increases. At high crack velocities, inelastic deformation enhanced by the inertial force can cause a sharp increase in toughness. Here, the computed toughness increases rapidly with crack velocity. There exist regimes where the toughness is a non-monotonic function of the crack velocity. Two length scales—the width of the FPZ and the ratio of the shear wave speed to the reference strain rate—can be shown to strongly affect the dynamic fracture toughness. Our computational simulations can predict experimental data for fracture toughness vs. crack velocity reported in several studies for amorphous polymeric materials.

Optimizing spectral CT parameters for material classification tasks

NASA Astrophysics Data System (ADS)

Rigie, D. S.; La Rivière, P. J.

2016-06-01

In this work, we propose a framework for optimizing spectral CT imaging parameters and hardware design with regard to material classification tasks. Compared with conventional CT, many more parameters must be considered when designing spectral CT systems and protocols. These choices will impact material classification performance in a non-obvious, task-dependent way with direct implications for radiation dose reduction. In light of this, we adapt Hotelling Observer formalisms typically applied to signal detection tasks to the spectral CT, material-classification problem. The result is a rapidly computable metric that makes it possible to sweep out many system configurations, generating parameter optimization curves (POC’s) that can be used to select optimal settings. The proposed model avoids restrictive assumptions about the basis-material decomposition (e.g. linearity) and incorporates signal uncertainty with a stochastic object model. This technique is demonstrated on dual-kVp and photon-counting systems for two different, clinically motivated material classification tasks (kidney stone classification and plaque removal). We show that the POC’s predicted with the proposed analytic model agree well with those derived from computationally intensive numerical simulation studies.

Optimizing Spectral CT Parameters for Material Classification Tasks

PubMed Central

Rigie, D. S.; La Rivière, P. J.

2017-01-01

In this work, we propose a framework for optimizing spectral CT imaging parameters and hardware design with regard to material classification tasks. Compared with conventional CT, many more parameters must be considered when designing spectral CT systems and protocols. These choices will impact material classification performance in a non-obvious, task-dependent way with direct implications for radiation dose reduction. In light of this, we adapt Hotelling Observer formalisms typically applied to signal detection tasks to the spectral CT, material-classification problem. The result is a rapidly computable metric that makes it possible to sweep out many system configurations, generating parameter optimization curves (POC’s) that can be used to select optimal settings. The proposed model avoids restrictive assumptions about the basis-material decomposition (e.g. linearity) and incorporates signal uncertainty with a stochastic object model. This technique is demonstrated on dual-kVp and photon-counting systems for two different, clinically motivated material classification tasks (kidney stone classification and plaque removal). We show that the POC’s predicted with the proposed analytic model agree well with those derived from computationally intensive numerical simulation studies. PMID:27227430

Density functional theory in materials science.

PubMed

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.

Materials Databases Infrastructure Constructed by First Principles Calculations: A Review

DOE PAGES

Lin, Lianshan

2015-10-13

The First Principles calculations, especially the calculation based on High-Throughput Density Functional Theory, have been widely accepted as the major tools in atom scale materials design. The emerging super computers, along with the powerful First Principles calculations, have accumulated hundreds of thousands of crystal and compound records. The exponential growing of computational materials information urges the development of the materials databases, which not only provide unlimited storage for the daily increasing data, but still keep the efficiency in data storage, management, query, presentation and manipulation. This review covers the most cutting edge materials databases in materials design, and their hotmore » applications such as in fuel cells. By comparing the advantages and drawbacks of these high-throughput First Principles materials databases, the optimized computational framework can be identified to fit the needs of fuel cell applications. The further development of high-throughput DFT materials database, which in essence accelerates the materials innovation, is discussed in the summary as well.« less

Computer-Mediated Materials for Chinese Character Learning.

ERIC Educational Resources Information Center

Hsu, Hui-Mei; Gao, Liwei

2002-01-01

Reviews four sets of computer-mediated materials for Chinese character learning. These include the following: Write Chinese, Chinese Characters Primer, Animated Chinese Characters, and USC Chinese Character Page. (Author/VWL)

Learners' Perceptions of a Reading Section without Instruction

ERIC Educational Resources Information Center

Mulling, Alessandra Belletti Figueira

2017-01-01

This study highlights learners' perceptions about their experience with self-access materials with a qualitative orientation as the best way to understand nuances of how students learn and what they need from learning materials. This paper presents English as a foreign language learners' attitudes when interacting with the computer-reading section…

Text, Graphics, and Multimedia Materials Employed in Learning a Computer-Based Procedural Task

ERIC Educational Resources Information Center

Coffindaffer, Kari Christine Carlson

2010-01-01

The present research study investigated the interaction of graphic design students with different forms of software training materials. Four versions of the procedural task instructions were developed (A) Traditional Textbook with Still Images, (B) Modified Text with Integrated Still Images, (C) Onscreen Modified Text with Silent Onscreen Video…

Simplified Application of Material Efficiency Green Metrics to Synthesis Plans: Pedagogical Case Studies Selected from "Organic Syntheses"

ERIC Educational Resources Information Center

Andraos, John

2015-01-01

This paper presents a simplified approach for the application of material efficiency metrics to linear and convergent synthesis plans encountered in organic synthesis courses. Computations are facilitated and automated using intuitively designed Microsoft Excel spreadsheets without invoking abstract mathematical formulas. The merits of this…

The Censor, the Computer, and the Textbook

ERIC Educational Resources Information Center

Zoeller, Geoffrey W., Jr.

2010-01-01

Education in a free society requires that students are provided with a provocative and thoughtful curriculum and learning materials that will prepare them to function as productive adult citizens in a diverse and changing world. Textbooks and curricular materials that engage the rising generation in the study of social ideas, problems, and issues…

A Computational Study of Plastic Deformation in AISI 304 Induced by Surface Mechanical Attrition Treatment

NASA Astrophysics Data System (ADS)

Zhang, X. C.; Lu, J.; Shi, S. Q.

2010-05-01

As a technique of grain refinement process by plastic deformation, surface mechanical attrition treatment (SMAT) has been developed to be one of the most effective ways to optimize the mechanical properties of various materials including pure metals and alloys. SMAT can significantly reduce grain size into nanometer regime in the surface layer of bulk materials, providing tremendous opportunities for improving physical, chemical and mechanical properties of the materials. In this work, a computational modeling of the surface mechanical attrition treatment (SMAT) process is presented, in which Johnson-Cook plasticity model and the finite element method were employed to study the high strain rate, elastic-plastic dynamic process of ball impact on a metallic target. AISI 304 steel with low stacking fault energy was chosen as the target material. First, a random impact model was used to analyze the statistic characteristics of ball impact, and then the plastic deformation behavior and residual stress distribution in AISI 304 stainless steel during SMAT were studied. The simulation results show that the compressive residual stress and vertical deformation of the surface structures were directly affected by ball impact frequency, incident impact angle and ball diameter used in SMAT process.

Dynamic Fracture Simulations of Explosively Loaded Cylinders

DOE Office of Scientific and Technical Information (OSTI.GOV)

Arthur, Carly W.; Goto, D. M.

2015-11-30

This report documents the modeling results of high explosive experiments investigating dynamic fracture of steel (AerMet® 100 alloy) cylinders. The experiments were conducted at Lawrence Livermore National Laboratory (LLNL) during 2007 to 2008 [10]. A principal objective of this study was to gain an understanding of dynamic material failure through the analysis of hydrodynamic computer code simulations. Two-dimensional and three-dimensional computational cylinder models were analyzed using the ALE3D multi-physics computer code.

Enlist micros: Training science teachers to use microcomputers

NASA Astrophysics Data System (ADS)

Baird, William E.; Ellis, James D.; Kuerbis, Paul J.

A National Science Foundation grant to the Biological Sciences Curriculum Study (BSCS) at The Colorado College supported the design and production of training materials to encourage literacy of science teachers in the use of microcomputers. ENLIST Micros is based on results of a national needs assessment that identified 22 compentencies needed by K-12 science teachers to use microcomputers for instruction. A writing team developed the 16-hour training program in the summer of 1985, and field-test coordinators tested it with 18 preservice or in-service groups during the 1985-86 academic year at 15 sites within the United States. The training materials consist of video programs, interactive computer disks for the Apple II series microcomputer, a training manual for participants, and a guide for the group leader. The experimental materials address major areas of educational computing: awareness, applications, implementation, evaluation, and resources. Each chapter contains activities developed for this program, such as viewing video segments of science teachers who are using computers effectively and running commercial science and training courseware. Role playing and small-group interaction help the teachers overcome their reluctance to use computers and plan for effective implementation of microcomputers in the school. This study examines the implementation of educational computing among 47 science teachers who completed the ENLIST Micros training at a southern university. We present results of formative evaluation for that site. Results indicate that both elementary and secondary teachers benefit from the training program and demonstrate gains in attitudes toward computer use. Participating teachers said that the program met its stated objectives and helped them obtain needed skills. Only 33 percent of these teachers, however, reported using computers one year after the training. In June 1986, the BSCS initiated a follow up to the ENLIST Micros curriculum to develop, evaluate, and disseminate a complete model of teacher enhancement for educational computing in the sciences. In that project, we use the ENLIST Micros curriculum as the first step in a training process. The project includes seminars that introduce additional skills: It contains provisions for sharing among participants, monitors use of computers in participants' classrooms, provides structured coaching of participants' use of computers in their classrooms, and offers planned observations of peers using computers in their science teaching.

A Computer-Based Laboratory Project for the Study of Stimulus Generalization and Peak Shift

ERIC Educational Resources Information Center

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…

Evaluating the Acceptance of Cloud-Based Productivity Computer Solutions in Small and Medium Enterprises

ERIC Educational Resources Information Center

Dominguez, Alfredo

2013-01-01

Cloud computing has emerged as a new paradigm for on-demand delivery and consumption of shared IT resources over the Internet. Research has predicted that small and medium organizations (SMEs) would be among the earliest adopters of cloud solutions; however, this projection has not materialized. This study set out to investigate if behavior…

Human Factors in the Design of a Computer-Assisted Instruction System. Technical Progress Report.

ERIC Educational Resources Information Center

Mudge, J. C.

A research project built an author-controlled computer-assisted instruction (CAI) system to study ease-of-use factors in student-system, author-system, and programer-system interfaces. Interfaces were designed and observed in use and systematically revised. Development of course material by authors, use by students, and administrative tasks were…

Variability in Reading Ability Gains as a Function of Computer-Assisted Instruction Method of Presentation

ERIC Educational Resources Information Center

Johnson, Erin Phinney; Perry, Justin; Shamir, Haya

2010-01-01

This study examines the effects on early reading skills of three different methods of presenting material with computer-assisted instruction (CAI): (1) learner-controlled picture menu, which allows the student to choose activities, (2) linear sequencer, which progresses the students through lessons at a pre-specified pace, and (3) mastery-based…

The Effects of Different Feedback Strategies Using Computer-Administered Multiple-Choice Questions as Instruction.

ERIC Educational Resources Information Center

Clariana, Roy B.; And Others

The present study investigated the effects of using different forms of material with 100 eleventh grade students enrolled in a 5-week CBI (computer based instruction) summer enrichment program in Memphis, Tennessee. The basic design consisted of two conditions of instructional support (text and questions vs. questions only), two testings…

Low Voltage Alarm Apprenticeship. Related Training Modules. 27.1-27.4 Computer Usage.

ERIC Educational Resources Information Center

Lane Community Coll., Eugene, OR.

This packet of four learning modules on computer usage is one of eight such packets developed for apprenticeship training for low voltage alarm. Introductory materials are a complete listing of all available modules and a supplementary reference list. Each module contains some or all of these components: goal, performance indicators, study guide…

A Computer-Based Interactive Multimedia Program to Reduce HIV Transmission for Women with Intellectual Disability

ERIC Educational Resources Information Center

Wells, J.; Clark, K. D.; Sarno, K.

2012-01-01

Background: Despite recent recognition of the need for preventive sexual health materials for people with intellectual disability (ID), there have been remarkably few health-based interventions designed for people with mild to moderate ID. The purpose of this study was to evaluate the effects of a computer-based interactive multimedia (CBIM)…

Computer Programs for Chemistry Experiments I and II.

ERIC Educational Resources Information Center

Reynard, Dale C.

This unit of instruction includes nine laboratory experiments. All of the experiments are from the D.C. Health Revision of the Chemical Education Materials Study (CHEMS) with one exception. Program six is the lab from the original version of the CHEMS program. Each program consists of three parts (1) the lab and computer hints, (2) the description…

Impact of Giving Students a Choice of Homework Assignments in an Introductory Computer Science Class

ERIC Educational Resources Information Center

Fulton, Steven; Schweitzer, Dino

2011-01-01

Student assignments have long been an integral part of many university level computer science courses to reinforce material covered in class with practical exercises. For years, researchers have studied ways to improve such student assignments by making them more interesting, applicable, and valuable to the student with a goal of improving…

Computer Security in the Introductory Business Information Systems Course: An Exploratory Study of Textbook Coverage

ERIC Educational Resources Information Center

Sousa, Kenneth J.; MacDonald, Laurie E.; Fougere, Kenneth T.

2005-01-01

The authors conducted an evaluation of Management Information Systems (MIS) textbooks and found that computer security receives very little in-depth coverage. The textbooks provide, at best, superficial treatment of security issues. The research results suggest that MIS faculty need to provide material to supplement the textbook to provide…

The Adoption of Grid Computing Technology by Organizations: A Quantitative Study Using Technology Acceptance Model

ERIC Educational Resources Information Center

Udoh, Emmanuel E.

2010-01-01

Advances in grid technology have enabled some organizations to harness enormous computational power on demand. However, the prediction of widespread adoption of the grid technology has not materialized despite the obvious grid advantages. This situation has encouraged intense efforts to close the research gap in the grid adoption process. In this…

Digital Literature: Finding New Ways to Motivate Students to Read Brazilian Literature Electronic Books

ERIC Educational Resources Information Center

Barbosa, Vania Soares; Lima, Vera; Silva, Rejane; Silva, Willy; Soares, Ana Carolina; de Sousa, Aline

2012-01-01

This quantitative and qualitative study is aimed to diagnose and promote the use of new technologies in teaching literature reading in Public (State) Schools, assessing materials accessibility and computer skills. The research consisted of three distinct steps: (1) A survey to detect teachers' and students' computer skills, their use of computers…

Accessibility of e-Learning and Computer and Information Technologies for Students with Visual Impairments in Postsecondary Education

ERIC Educational Resources Information Center

Fichten, Catherine S.; Asuncion, Jennison V.; Barile, Maria; Ferraro, Vittoria; Wolforth, Joan

2009-01-01

This article presents the results of two studies on the accessibility of e-learning materials and other information and computer and communication technologies for 143 Canadian college and university students with low vision and 29 who were blind. It offers recommendations for enhancing access, creating new learning opportunities, and eliminating…

The journey from forensic to predictive materials science using density functional theory

DOE PAGES

Schultz, Peter A.

2017-09-12

Approximate methods for electronic structure, implemented in sophisticated computer codes and married to ever-more powerful computing platforms, have become invaluable in chemistry and materials science. The maturing and consolidation of quantum chemistry codes since the 1980s, based upon explicitly correlated electronic wave functions, has made them a staple of modern molecular chemistry. Here, the impact of first principles electronic structure in physics and materials science had lagged owing to the extra formal and computational demands of bulk calculations.

The journey from forensic to predictive materials science using density functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schultz, Peter A.

Approximate methods for electronic structure, implemented in sophisticated computer codes and married to ever-more powerful computing platforms, have become invaluable in chemistry and materials science. The maturing and consolidation of quantum chemistry codes since the 1980s, based upon explicitly correlated electronic wave functions, has made them a staple of modern molecular chemistry. Here, the impact of first principles electronic structure in physics and materials science had lagged owing to the extra formal and computational demands of bulk calculations.

Using Advanced Computing in Applied Dynamics: From the Dynamics of Granular Material to the Motion of the Mars Rover

DTIC Science & Technology

2013-08-26

USING ADVANCED COMPUTING IN APPLIED DYNAMICS : FROM THE DYNAMICS OF GRANULAR MATERIAL TO THE MOTION OF THE MARS ROVER Dan Negrut NVIDIA CUDA...USING ADVANCED COMPUTING IN APPLIED DYNAMICS : FROM THE DYNAMICS OF GRANULAR MATERIAL TO THE MOTION OF THE MARS ROVER 5a. CONTRACT NUMBER W911NF-11-F...University of Parma, Italy • Drs. Paramsothy Jayakumar & David Lamb, US Army TARDEC • Mihai Anitescu, University of Chicago & Argonne National Lab

Numerical studies of the deposition of material released from fixed and rotary wing aircraft

NASA Technical Reports Server (NTRS)

Bilanin, A. J.; Teske, M. E.

1984-01-01

The computer code AGDISP (AGricultural DISPersal) 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. In this report, the equations governing the motion of aerially released particles are developed, including a description of the evaporation model used. A series of case studies, using AGDISP, are included.

A Functional Specification for a Programming Language for Computer Aided Learning Applications.

ERIC Educational Resources Information Center

National Research Council of Canada, Ottawa (Ontario).

In 1972 there were at least six different course authoring languages in use in Canada with little exchange of course materials between Computer Assisted Learning (CAL) centers. In order to improve facilities for producing "transportable" computer based course materials, a working panel undertook the definition of functional requirements of a user…

Computational techniques in tribology and material science at the atomic level

NASA Technical Reports Server (NTRS)

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.

VLab: A Science Gateway for Distributed First Principles Calculations in Heterogeneous High Performance Computing Systems

ERIC Educational Resources Information Center

da Silveira, Pedro Rodrigo Castro

2014-01-01

This thesis describes the development and deployment of a cyberinfrastructure for distributed high-throughput computations of materials properties at high pressures and/or temperatures--the Virtual Laboratory for Earth and Planetary Materials--VLab. VLab was developed to leverage the aggregated computational power of grid systems to solve…

Possible 6-qubit NMR quantum computer device material; simulator of the NMR line width

NASA Astrophysics Data System (ADS)

Hashi, K.; Kitazawa, H.; Shimizu, T.; Goto, A.; Eguchi, S.; Ohki, S.

2002-12-01

For an NMR quantum computer, splitting of an NMR spectrum must be larger than a line width. In order to find a best device material for a solid-state NMR quantum computer, we have made a simulation program to calculate the NMR line width due to the nuclear dipole field by the 2nd moment method. The program utilizes the lattice information prepared by commercial software to draw a crystal structure. By applying this program, we can estimate the NMR line width due to the nuclear dipole field without measurements and find a candidate material for a 6-qubit solid-state NMR quantum computer device.

Evaluation of solution procedures for material and/or geometrically nonlinear structural analysis by the direct stiffness method.

NASA Technical Reports Server (NTRS)

Stricklin, J. A.; Haisler, W. E.; Von Riesemann, W. A.

1972-01-01

This paper presents an assessment of the solution procedures available for the analysis of inelastic and/or large deflection structural behavior. A literature survey is given which summarized the contribution of other researchers in the analysis of structural problems exhibiting material nonlinearities and combined geometric-material nonlinearities. Attention is focused at evaluating the available computation and solution techniques. Each of the solution techniques is developed from a common equation of equilibrium in terms of pseudo forces. The solution procedures are applied to circular plates and shells of revolution in an attempt to compare and evaluate each with respect to computational accuracy, economy, and efficiency. Based on the numerical studies, observations and comments are made with regard to the accuracy and economy of each solution technique.

Computational Design and Discovery of Ni-Based Alloys and Coatings: Thermodynamic Approaches Validated by Experiments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Zi-Kui; Gleeson, Brian; Shang, Shunli

This project developed computational tools that can complement and support experimental efforts in order to enable discovery and more efficient development of Ni-base structural materials and coatings. The project goal was reached through an integrated computation-predictive and experimental-validation approach, including first-principles calculations, thermodynamic CALPHAD (CALculation of PHAse Diagram), and experimental investigations on compositions relevant to Ni-base superalloys and coatings in terms of oxide layer growth and microstructure stabilities. The developed description included composition ranges typical for coating alloys and, hence, allow for prediction of thermodynamic properties for these material systems. The calculation of phase compositions, phase fraction, and phase stabilities,more » which are directly related to properties such as ductility and strength, was a valuable contribution, along with the collection of computational tools that are required to meet the increasing demands for strong, ductile and environmentally-protective coatings. Specifically, a suitable thermodynamic description for the Ni-Al-Cr-Co-Si-Hf-Y system was developed for bulk alloy and coating compositions. Experiments were performed to validate and refine the thermodynamics from the CALPHAD modeling approach. Additionally, alloys produced using predictions from the current computational models were studied in terms of their oxidation performance. Finally, results obtained from experiments aided in the development of a thermodynamic modeling automation tool called ESPEI/pycalphad - for more rapid discovery and development of new materials.« less

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

NASA Astrophysics Data System (ADS)

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.

Methods of parallel computation applied on granular simulations

NASA Astrophysics Data System (ADS)

Martins, Gustavo H. B.; Atman, Allbens P. F.

2017-06-01

Every year, parallel computing has becoming cheaper and more accessible. As consequence, applications were spreading over all research areas. Granular materials is a promising area for parallel computing. To prove this statement we study the impact of parallel computing in simulations of the BNE (Brazil Nut Effect). This property is due the remarkable arising of an intruder confined to a granular media when vertically shaken against gravity. By means of DEM (Discrete Element Methods) simulations, we study the code performance testing different methods to improve clock time. A comparison between serial and parallel algorithms, using OpenMP® is also shown. The best improvement was obtained by optimizing the function that find contacts using Verlet's cells.

The Materials Genome Project

NASA Astrophysics Data System (ADS)

Aourag, H.

2008-09-01

In the past, the search for new and improved materials was characterized mostly by the use of empirical, trial- and-error methods. This picture of materials science has been changing as the knowledge and understanding of fundamental processes governing a material's properties and performance (namely, composition, structure, history, and environment) have increased. In a number of cases, it is now possible to predict a material's properties before it has even been manufactured thus greatly reducing the time spent on testing and development. The objective of modern materials science is to tailor a material (starting with its chemical composition, constituent phases, and microstructure) in order to obtain a desired set of properties suitable for a given application. In the short term, the traditional "empirical" methods for developing new materials will be complemented to a greater degree by theoretical predictions. In some areas, computer simulation is already used by industry to weed out costly or improbable synthesis routes. Can novel materials with optimized properties be designed by computers? Advances in modelling methods at the atomic level coupled with rapid increases in computer capabilities over the last decade have led scientists to answer this question with a resounding "yes'. The ability to design new materials from quantum mechanical principles with computers is currently one of the fastest growing and most exciting areas of theoretical research in the world. The methods allow scientists to evaluate and prescreen new materials "in silico" (in vitro), rather than through time consuming experimentation. The Materials Genome Project is to pursue the theory of large scale modeling as well as powerful methods to construct new materials, with optimized properties. Indeed, it is the intimate synergy between our ability to predict accurately from quantum theory how atoms can be assembled to form new materials and our capacity to synthesize novel materials atom-by-atom that gives to the Materials Genome Project its extraordinary intellectual vitality. Consequently, in designing new materials through computer simulation, our primary objective is to rapidly screen possible designs to find those few that will enhance the competitiveness of industries or have positive benefits to society. Examples include screening of cancer drugs, advances in catalysis for energy production, design of new alloys and multilayers and processing of semiconductors.

Dimensionality of visual complexity in computer graphics scenes

NASA Astrophysics Data System (ADS)

Ramanarayanan, Ganesh; Bala, Kavita; Ferwerda, James A.; Walter, Bruce

2008-02-01

How do human observers perceive visual complexity in images? This problem is especially relevant for computer graphics, where a better understanding of visual complexity can aid in the development of more advanced rendering algorithms. In this paper, we describe a study of the dimensionality of visual complexity in computer graphics scenes. We conducted an experiment where subjects judged the relative complexity of 21 high-resolution scenes, rendered with photorealistic methods. Scenes were gathered from web archives and varied in theme, number and layout of objects, material properties, and lighting. We analyzed the subject responses using multidimensional scaling of pooled subject responses. This analysis embedded the stimulus images in a two-dimensional space, with axes that roughly corresponded to "numerosity" and "material / lighting complexity". In a follow-up analysis, we derived a one-dimensional complexity ordering of the stimulus images. We compared this ordering with several computable complexity metrics, such as scene polygon count and JPEG compression size, and did not find them to be very correlated. Understanding the differences between these measures can lead to the design of more efficient rendering algorithms in computer graphics.

Finite difference time domain electromagnetic scattering from frequency-dependent lossy materials

NASA Technical Reports Server (NTRS)

Luebbers, Raymond J.; Beggs, John H.

1991-01-01

Four different FDTD computer codes and companion Radar Cross Section (RCS) conversion codes on magnetic media are submitted. A single three dimensional dispersive FDTD code for both dispersive dielectric and magnetic materials was developed, along with a user's manual. The extension of FDTD to more complicated materials was made. The code is efficient and is capable of modeling interesting radar targets using a modest computer workstation platform. RCS results for two different plate geometries are reported. The FDTD method was also extended to computing far zone time domain results in two dimensions. Also the capability to model nonlinear materials was incorporated into FDTD and validated.

Large-scale high-throughput computer-aided discovery of advanced materials using cloud computing

NASA Astrophysics Data System (ADS)

Bazhirov, Timur; Mohammadi, Mohammad; Ding, Kevin; Barabash, Sergey

Recent advances in cloud computing made it possible to access large-scale computational resources completely on-demand in a rapid and efficient manner. When combined with high fidelity simulations, they serve as an alternative pathway to enable computational discovery and design of new materials through large-scale high-throughput screening. Here, we present a case study for a cloud platform implemented at Exabyte Inc. We perform calculations to screen lightweight ternary alloys for thermodynamic stability. Due to the lack of experimental data for most such systems, we rely on theoretical approaches based on first-principle pseudopotential density functional theory. We calculate the formation energies for a set of ternary compounds approximated by special quasirandom structures. During an example run we were able to scale to 10,656 CPUs within 7 minutes from the start, and obtain results for 296 compounds within 38 hours. The results indicate that the ultimate formation enthalpy of ternary systems can be negative for some of lightweight alloys, including Li and Mg compounds. We conclude that compared to traditional capital-intensive approach that requires in on-premises hardware resources, cloud computing is agile and cost-effective, yet scalable and delivers similar performance.

Advances and trends in computational structural mechanics

NASA Technical Reports Server (NTRS)

Noor, A. K.

1986-01-01

Recent developments in computational structural mechanics are reviewed with reference to computational needs for future structures technology, advances in computational models for material behavior, discrete element technology, assessment and control of numerical simulations of structural response, hybrid analysis, and techniques for large-scale optimization. Research areas in computational structural mechanics which have high potential for meeting future technological needs are identified. These include prediction and analysis of the failure of structural components made of new materials, development of computational strategies and solution methodologies for large-scale structural calculations, and assessment of reliability and adaptive improvement of response predictions.

Petascale supercomputing to accelerate the design of high-temperature alloys

DOE PAGES

Shin, Dongwon; Lee, Sangkeun; Shyam, Amit; ...

2017-10-25

Recent progress in high-performance computing and data informatics has opened up numerous opportunities to aid the design of advanced materials. Herein, we demonstrate a computational workflow that includes rapid population of high-fidelity materials datasets via petascale computing and subsequent analyses with modern data science techniques. We use a first-principles approach based on density functional theory to derive the segregation energies of 34 microalloying elements at the coherent and semi-coherent interfaces between the aluminium matrix and the θ'-Al 2Cu precipitate, which requires several hundred supercell calculations. We also perform extensive correlation analyses to identify materials descriptors that affect the segregation behaviourmore » of solutes at the interfaces. Finally, we show an example of leveraging machine learning techniques to predict segregation energies without performing computationally expensive physics-based simulations. As a result, the approach demonstrated in the present work can be applied to any high-temperature alloy system for which key materials data can be obtained using high-performance computing.« less

Petascale supercomputing to accelerate the design of high-temperature alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shin, Dongwon; Lee, Sangkeun; Shyam, Amit

Recent progress in high-performance computing and data informatics has opened up numerous opportunities to aid the design of advanced materials. Herein, we demonstrate a computational workflow that includes rapid population of high-fidelity materials datasets via petascale computing and subsequent analyses with modern data science techniques. We use a first-principles approach based on density functional theory to derive the segregation energies of 34 microalloying elements at the coherent and semi-coherent interfaces between the aluminium matrix and the θ'-Al 2Cu precipitate, which requires several hundred supercell calculations. We also perform extensive correlation analyses to identify materials descriptors that affect the segregation behaviourmore » of solutes at the interfaces. Finally, we show an example of leveraging machine learning techniques to predict segregation energies without performing computationally expensive physics-based simulations. As a result, the approach demonstrated in the present work can be applied to any high-temperature alloy system for which key materials data can be obtained using high-performance computing.« less

Petascale supercomputing to accelerate the design of high-temperature alloys

NASA Astrophysics Data System (ADS)

Shin, Dongwon; Lee, Sangkeun; Shyam, Amit; Haynes, J. Allen

2017-12-01

Recent progress in high-performance computing and data informatics has opened up numerous opportunities to aid the design of advanced materials. Herein, we demonstrate a computational workflow that includes rapid population of high-fidelity materials datasets via petascale computing and subsequent analyses with modern data science techniques. We use a first-principles approach based on density functional theory to derive the segregation energies of 34 microalloying elements at the coherent and semi-coherent interfaces between the aluminium matrix and the θ‧-Al2Cu precipitate, which requires several hundred supercell calculations. We also perform extensive correlation analyses to identify materials descriptors that affect the segregation behaviour of solutes at the interfaces. Finally, we show an example of leveraging machine learning techniques to predict segregation energies without performing computationally expensive physics-based simulations. The approach demonstrated in the present work can be applied to any high-temperature alloy system for which key materials data can be obtained using high-performance computing.

Evaluation and recommendations for work group integration within the Materials and Processes Lab

NASA Technical Reports Server (NTRS)

Farrington, Phillip A.

1992-01-01

The goal of this study was to evaluate and make recommendations for improving the level of integration of several work groups within the Materials and Processes Lab at the Marshall Space Flight Center. This evaluation has uncovered a variety of projects that could improve the efficiency and operation of the work groups as well as the overall integration of the system. In addition, this study provides the foundation for specification of a computer integrated manufacturing test bed environment in the Materials and Processes Lab.

Temperature dependent nonlinear metal matrix laminae behavior

NASA Technical Reports Server (NTRS)

Barrett, D. J.; Buesking, K. W.

1986-01-01

An analytical method is described for computing the nonlinear thermal and mechanical response of laminated plates. The material model focuses upon the behavior of metal matrix materials by relating the nonlinear composite response to plasticity effects in the matrix. The foundation of the analysis is the unidirectional material model which is used to compute the instantaneous properties of the lamina based upon the properties of the fibers and matrix. The unidirectional model assumes that the fibers properties are constant with temperature and assumes that the matrix can be modelled as a temperature dependent, bilinear, kinematically hardening material. An incremental approach is used to compute average stresses in the fibers and matrix caused by arbitrary mechanical and thermal loads. The layer model is incorporated in an incremental laminated plate theory to compute the nonlinear response of laminated metal matrix composites of general orientation and stacking sequence. The report includes comparisons of the method with other analytical approaches and compares theoretical calculations with measured experimental material behavior. A section is included which describes the limitations of the material model.

Exploiting the Dynamics of Soft Materials for Machine Learning

PubMed Central

Hauser, Helmut; Li, Tao; Pfeifer, Rolf

2018-01-01

Abstract Soft materials are increasingly utilized for various purposes in many engineering applications. These materials have been shown to perform a number of functions that were previously difficult to implement using rigid materials. Here, we argue that the diverse dynamics generated by actuating soft materials can be effectively used for machine learning purposes. This is demonstrated using a soft silicone arm through a technique of multiplexing, which enables the rich transient dynamics of the soft materials to be fully exploited as a computational resource. The computational performance of the soft silicone arm is examined through two standard benchmark tasks. Results show that the soft arm compares well to or even outperforms conventional machine learning techniques under multiple conditions. We then demonstrate that this system can be used for the sensory time series prediction problem for the soft arm itself, which suggests its immediate applicability to a real-world machine learning problem. Our approach, on the one hand, represents a radical departure from traditional computational methods, whereas on the other hand, it fits nicely into a more general perspective of computation by way of exploiting the properties of physical materials in the real world. PMID:29708857

Exploiting the Dynamics of Soft Materials for Machine Learning.

PubMed

Nakajima, Kohei; Hauser, Helmut; Li, Tao; Pfeifer, Rolf

2018-06-01

Soft materials are increasingly utilized for various purposes in many engineering applications. These materials have been shown to perform a number of functions that were previously difficult to implement using rigid materials. Here, we argue that the diverse dynamics generated by actuating soft materials can be effectively used for machine learning purposes. This is demonstrated using a soft silicone arm through a technique of multiplexing, which enables the rich transient dynamics of the soft materials to be fully exploited as a computational resource. The computational performance of the soft silicone arm is examined through two standard benchmark tasks. Results show that the soft arm compares well to or even outperforms conventional machine learning techniques under multiple conditions. We then demonstrate that this system can be used for the sensory time series prediction problem for the soft arm itself, which suggests its immediate applicability to a real-world machine learning problem. Our approach, on the one hand, represents a radical departure from traditional computational methods, whereas on the other hand, it fits nicely into a more general perspective of computation by way of exploiting the properties of physical materials in the real world.

Characterization of rhenium compounds obtained by electrochemical synthesis after aging process

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vargas-Uscategui, Alejandro, E-mail: avargasuscat@ing.uchile.cl; Mosquera, Edgar; López-Encarnación, Juan M.

2014-12-15

The proper identification of the molecular nature of the aged rhenium compound obtained by means of electrodeposition from an alkaline aqueous electrolyte was determined. Chemical, structural and vibrational experimental characterization of the aged Re compound showed agreement with quantum-computations, thereby allowing the unambiguous identification of the Re compound as H(ReO{sub 4})H{sub 2}O. - Graphical abstract: Rhenium oxides were electrodeposited on a copper surface and after environmental aging was formed the H(ReO{sub 4})H{sub 2}O compound. The characterization of the synthesized material was made through the comparison of experimental evidence with quantum mechanical computations carried out by means of density functional theorymore » (DFT). - Highlights: • Aged rhenium compound obtained by means of electrodeposition was studied. • The study was made by combining experimental and DFT-computational information. • The aged electrodeposited material is consistent with the H(ReO{sub 4})H{sub 2}O compound.« less

Color stability and marginal integrity of interim crowns: An in vitro study

PubMed Central

Elagra, Marwa I.; Rayyan, Mohammad R.; Alhomaidhi, Maisam M.; Alanaziy, Areej A.; Alnefaie, Mona O.

2017-01-01

Objective: Many commercial dental materials are used to fabricate interim restorations. This study aimed to compare the color stability and the marginal integrity of four different interim crown materials. Materials and Methods: An ivorine right maxillary central incisor was prepared for a full coverage all-ceramic restoration. A total of 36 specimens in the form of crowns were fabricated on the master die using four different materials (n = 9); Polymethyl methacrylate (PMMA) resin (TrimPLUS), PMMA computer-aided design, and computer-aided manufacturing (CAD-CAM) blocks (Ceramill TEMP), cold cure bis-acryl resin (Success CD), and bis-acryl resin dual-cure composite (TempSpan). Color change ΔE for each sample was calculated by measuring its color as Commission Internationale de l’Eclairage L* a* b* with a spectrophotometer before and after immersing in a concentrated tea solution for 7 days. Marginal gap was measured at four reference points using stereomicroscope at ×40. One-way ANOVA and the Tukey multiple comparisons test were used to determine any statistically significant difference between the four groups, (α = 0.05). Results: Success CD showed significantly the greatest color change (7.7) among all the tested materials, while no significant difference was found between the other three materials. TempSpan showed significantly the highest marginal gap formation (430.15 μm), while no significant difference was found between the three other materials. Conclusions: Bis-acryl resin composite materials demonstrated clinically noticeable change in color while PMMA materials demonstrated superior color stability. Dual cure interim materials exhibited significantly higher marginal discrepancy in comparison to PMMA and cold cure bis-acrylic resin materials. CAD-CAM PMMA material exhibited the best color stability and marginal integrity. PMID:28932142

Tortuosity Computations of Porous Materials using the Direct Simulation Monte Carlo

NASA Technical Reports Server (NTRS)

Borner, A.; Ferguson, C.; Panerai, F.; Mansour, Nagi N.

2017-01-01

Low-density carbon fiber preforms, used as thermal protection systems (TPS) materials for planetary entry systems, have permeable, highly porous microstructures consisting of interlaced fibers. Internal gas transport in TPS is important in modeling the penetration of hot boundary-layer gases and the in-depth transport of pyrolysis and ablation products. The gas effective diffusion coefficient of a porous material must be known before the gas transport can be modeled in material response solvers; however, there are very little available data for rigid fibrous insulators used in heritage TPS.The tortuosity factor, which reflects the efficiency of the percolation paths, can be computed from the effective diffusion coefficient of a gas inside a porous material and is based on the micro-structure of the material. It is well known, that the tortuosity factor is a strong function of the Knudsen number. Due to the small characteristic scales of porous media used in TPS applications (typical pore size of the order of 50 micron), the transport of gases can occur in the rarefied and transitional regimes, at Knudsen numbers above 1. A proper way to model the gas dynamics at these conditions consists in solving the Boltzmann equation using particle-based methods that account for movement and collisions of atoms and molecules.In this work we adopt, for the first time, the Direct Simulation Monte Carlo (DSMC) method to compute the tortuosity factor of fibrous media in the rarefied regime. To enable realistic simulations of the actual transport of gases in the porous medium, digitized computational grids are obtained from X-ray micro-tomography imaging of real TPS materials. The SPARTA DSMC solver is used for simulations. Effective diffusion coefficients and tortuosity factors are obtained by computing the mean-square displacement of diffusing particles.We first apply the method to compute the tortuosity factors as a function of the Knudsen number for computationally designed materials such as random cylindrical fibers and packed bed of spheres with prescribed porosity. Results are compared to literature values obtained using random walk methods in the rarefied and transitional regime and a finite-volume method for the continuum regime. We then compute tortuosity factors for a real carbon fiber material with a transverse isotropic structure (FiberForm), quantifying differences between through-thickness and in-plain tortuosities at various Knudsen regimes.

A Survey and Analysis of Military Computer-Based Systems: A Two Part Study. Volume II. A Descriptive and Predictive Model for Evaluating Instructional Systems. Final Report.

ERIC Educational Resources Information Center

McDonnell Douglas Astronautics Co. - East, St. Louis, MO.

This is the second volume of a two volume study. The first volume examined the literature to identify authoring aids for developing instructional materials, and to identify information clearing houses for existing materials. The purpose of this volume was to develop a means for assessing the cost versus expected benefits of innovations in…

Deep Learning Online Course

DTIC Science & Technology

2016-11-01

The instructor was Prof. Fei-Fei Li, who is well known and is a leader in the computer vision community. All of the course materials were made...Systems Center Pacific (SSC Pacific). The machine learning community began organizing itself in 2012, which inspired a group of people to study an online...labor for the participants to study the material alongside their project work. This report documents the activities of the course along with some

The importance of structural anisotropy in computational models of traumatic brain injury.

PubMed

Carlsen, Rika W; Daphalapurkar, Nitin P

2015-01-01

Understanding the mechanisms of injury might prove useful in assisting the development of methods for the management and mitigation of traumatic brain injury (TBI). Computational head models can provide valuable insight into the multi-length-scale complexity associated with the primary nature of diffuse axonal injury. It involves understanding how the trauma to the head (at the centimeter length scale) translates to the white-matter tissue (at the millimeter length scale), and even further down to the axonal-length scale, where physical injury to axons (e.g., axon separation) may occur. However, to accurately represent the development of TBI, the biofidelity of these computational models is of utmost importance. There has been a focused effort to improve the biofidelity of computational models by including more sophisticated material definitions and implementing physiologically relevant measures of injury. This paper summarizes recent computational studies that have incorporated structural anisotropy in both the material definition of the white matter and the injury criterion as a means to improve the predictive capabilities of computational models for TBI. We discuss the role of structural anisotropy on both the mechanical response of the brain tissue and on the development of injury. We also outline future directions in the computational modeling of TBI.

Computational simulation of probabilistic lifetime strength for aerospace materials subjected to high temperature, mechanical fatigue, creep and thermal fatigue

NASA Technical Reports Server (NTRS)

Boyce, Lola; Bast, Callie C.; Trimble, Greg A.

1992-01-01

This report presents the results of a fourth year effort of a research program, conducted for NASA-LeRC by the University of Texas at San Antonio (UTSA). The research included on-going 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 subject to a number of effects or primitive variables. These primitive variables 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 regression analysis of that data, thereby predicting values for the empirical material constants for each effect or primitive variable. This regression methodology is included in the computer program, PROMISC. Actual experimental materials data were obtained from industry and the open literature for materials typically for applications in aerospace propulsion system components. Material data for Inconel 718 has been analyzed using the developed methodology.

Computational simulation of probabilistic lifetime strength for aerospace materials subjected to high temperature, mechanical fatigue, creep, and thermal fatigue

NASA Technical Reports Server (NTRS)

Boyce, Lola; Bast, Callie C.; Trimble, Greg A.

1992-01-01

The results of a fourth year effort of a research program conducted for NASA-LeRC by The University of Texas at San Antonio (UTSA) are presented. The research included on-going 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 primitive variables. These primitive variables 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 was randomized and is included in the computer program, PROMISC. Also included in the research is the development of methodology to calibrate the above-described constitutive equation using actual experimental materials data together with regression analysis of that data, thereby predicting values for the empirical material constants for each effect or primitive variable. This regression methodology is included in the computer program, PROMISC. Actual experimental materials data were obtained from industry and the open literature for materials typically for applications in aerospace propulsion system components. Material data for Inconel 718 was analyzed using the developed methodology.

Reducing Vehicle Weight and Improving U.S. Energy Efficiency Using Integrated Computational Materials Engineering

NASA Astrophysics Data System (ADS)

Joost, William J.

2012-09-01

Transportation accounts for approximately 28% of U.S. energy consumption with the majority of transportation energy derived from petroleum sources. Many technologies such as vehicle electrification, advanced combustion, and advanced fuels can reduce transportation energy consumption by improving the efficiency of cars and trucks. Lightweight materials are another important technology that can improve passenger vehicle fuel efficiency by 6-8% for each 10% reduction in weight while also making electric and alternative vehicles more competitive. Despite the opportunities for improved efficiency, widespread deployment of lightweight materials for automotive structures is hampered by technology gaps most often associated with performance, manufacturability, and cost. In this report, the impact of reduced vehicle weight on energy efficiency is discussed with a particular emphasis on quantitative relationships determined by several researchers. The most promising lightweight materials systems are described along with a brief review of the most significant technical barriers to their implementation. For each material system, the development of accurate material models is critical to support simulation-intensive processing and structural design for vehicles; improved models also contribute to an integrated computational materials engineering (ICME) approach for addressing technical barriers and accelerating deployment. The value of computational techniques is described by considering recent ICME and computational materials science success stories with an emphasis on applying problem-specific methods.

A Computer Code for Dynamic Stress Analysis of Media-Structure Problems with Nonlinearities (SAMSON). Volume III. User’s Manual.

DTIC Science & Technology

NONLINEAR SYSTEMS, LINEAR SYSTEMS, SUBROUTINES , SOIL MECHANICS, INTERFACES, DYNAMICS, LOADS(FORCES), FORCE(MECHANICS), DAMPING, ACCELERATION, ELASTIC...PROPERTIES, PLASTIC PROPERTIES, CRACKS , REINFORCING MATERIALS , COMPOSITE MATERIALS , FAILURE(MECHANICS), MECHANICAL PROPERTIES, INSTRUCTION MANUALS, DIGITAL COMPUTERS...STRESSES, *COMPUTER PROGRAMS), (*STRUCTURES, STRESSES), (*DATA PROCESSING, STRUCTURAL PROPERTIES), SOILS , STRAIN(MECHANICS), MATHEMATICAL MODELS

Computational methods for coupling microstructural and micromechanical materials response simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

HOLM,ELIZABETH A.; BATTAILE,CORBETT C.; BUCHHEIT,THOMAS E.

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 appliedmore » 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.« less

Neutron radiation damage studies in the structural materials of a 500 MWe fast breeder reactor using DPA cross-sections from ENDF / B-VII.1

NASA Astrophysics Data System (ADS)

Saha, Uttiyoarnab; Devan, K.; Bachchan, Abhitab; Pandikumar, G.; Ganesan, S.

2018-04-01

The radiation damage in the structural materials of a 500 MWe Indian prototype fast breeder reactor (PFBR) is re-assessed by computing the neutron displacement per atom (dpa) cross-sections from the recent nuclear data library evaluated by the USA, ENDF / B-VII.1, wherein revisions were taken place in the new evaluations of basic nuclear data because of using the state-of-the-art neutron cross-section experiments, nuclear model-based predictions and modern data evaluation techniques. An indigenous computer code, computation of radiation damage (CRaD), is developed at our centre to compute primary-knock-on atom (PKA) spectra and displacement cross-sections of materials both in point-wise and any chosen group structure from the evaluated nuclear data libraries. The new radiation damage model, athermal recombination-corrected displacement per atom (arc-dpa), developed based on molecular dynamics simulations is also incorporated in our study. This work is the result of our earlier initiatives to overcome some of the limitations experienced while using codes like RECOIL, SPECTER and NJOY 2016, to estimate radiation damage. Agreement of CRaD results with other codes and ASTM standard for Fe dpa cross-section is found good. The present estimate of total dpa in D-9 steel of PFBR necessitates renormalisation of experimental correlations of dpa and radiation damage to ensure consistency of damage prediction with ENDF / B-VII.1 library.

Early-state damage detection, characterization, and evolution using high-resolution computed tomography

NASA Astrophysics Data System (ADS)

Grandin, Robert John

Safely using materials in high performance applications requires adequately understanding the mechanisms which control the nucleation and evolution of damage. Most of a material's operational life is spent in a state with noncritical damage, and, for example in metals only a small portion of its life falls within the classical Paris Law regime of crack growth. Developing proper structural health and prognosis models requires understanding the behavior of damage in these early stages within the material's life, and this early-stage damage occurs on length scales at which the material may be considered "granular'' in the sense that the discrete regions which comprise the whole are large enough to require special consideration. Material performance depends upon the characteristics of the granules themselves as well as the interfaces between granules. As a result, properly studying early-stage damage in complex, granular materials requires a means to characterize changes in the granules and interfaces. The granular-scale can range from tenths of microns in ceramics, to single microns in fiber-reinforced composites, to tens of millimeters in concrete. The difficulty of direct-study is often overcome by exhaustive testing of macro-scale damage caused by gross material loads and abuse. Such testing, for example optical or electron microscopy, destructive and further, is costly when used to study the evolution of damage within a material and often limits the study to a few snapshots. New developments in high-resolution computed tomography (HRCT) provide the necessary spatial resolution to directly image the granule length-scale of many materials. Successful application of HRCT with fiber-reinforced composites, however, requires extending the HRCT performance beyond current limits. This dissertation will discuss improvements made in the field of CT reconstruction which enable resolutions to be pushed to the point of being able to image the fiber-scale damage structures and the application of this new capability to the study of early-stage damage.

Producing picture-perfect posters.

PubMed

Bach, D B; Vellet, A D; Karlik, S J; Downey, D B; Levin, M F; Munk, P L

1993-06-01

Scientific posters form an integral part of many radiology meetings. They provide the opportunity for interested parties to read the material at an individualized pace, to study the images in detail, and to return to the exhibit numerous times. Although the content of the poster is undoubtedly its most important component, the visual presentation of the material can enhance or detract from the clarity of the message. With the wide availability of sophisticated computer programs for desktop publishing (DTP), one can now create the poster on a computer monitor with full control of the form as well as the content. This process will result in a professional-appearing poster, yet still allow the author the opportunity to make innumerable revisions, as the poster is visualized in detail on the computer monitor before printing. Furthermore, this process is less expensive than the traditional method of typesetting individual sections separately and mounting them on cardboard for display. The purpose of this article is to present our approach to poster production using commercially available DTP computer programs.

On finite element implementation and computational techniques for constitutive modeling of high temperature composites

NASA Technical Reports Server (NTRS)

Saleeb, A. F.; Chang, T. Y. P.; Wilt, T.; Iskovitz, I.

1989-01-01

The research work performed during the past year on finite element implementation and computational techniques pertaining to high temperature composites is outlined. In the present research, two main issues are addressed: efficient geometric modeling of composite structures and expedient numerical integration techniques dealing with constitutive rate equations. In the first issue, mixed finite elements for modeling laminated plates and shells were examined in terms of numerical accuracy, locking property and computational efficiency. Element applications include (currently available) linearly elastic analysis and future extension to material nonlinearity for damage predictions and large deformations. On the material level, various integration methods to integrate nonlinear constitutive rate equations for finite element implementation were studied. These include explicit, implicit and automatic subincrementing schemes. In all cases, examples are included to illustrate the numerical characteristics of various methods that were considered.

Probabilistic design of fibre concrete structures

NASA Astrophysics Data System (ADS)

Pukl, R.; Novák, D.; Sajdlová, T.; Lehký, D.; Červenka, J.; Červenka, V.

2017-09-01

Advanced computer simulation is recently well-established methodology for evaluation of resistance of concrete engineering structures. The nonlinear finite element analysis enables to realistically predict structural damage, peak load, failure, post-peak response, development of cracks in concrete, yielding of reinforcement, concrete crushing or shear failure. The nonlinear material models can cover various types of concrete and reinforced concrete: ordinary concrete, plain or reinforced, without or with prestressing, fibre concrete, (ultra) high performance concrete, lightweight concrete, etc. Advanced material models taking into account fibre concrete properties such as shape of tensile softening branch, high toughness and ductility are described in the paper. Since the variability of the fibre concrete material properties is rather high, the probabilistic analysis seems to be the most appropriate format for structural design and evaluation of structural performance, reliability and safety. The presented combination of the nonlinear analysis with advanced probabilistic methods allows evaluation of structural safety characterized by failure probability or by reliability index respectively. Authors offer a methodology and computer tools for realistic safety assessment of concrete structures; the utilized approach is based on randomization of the nonlinear finite element analysis of the structural model. Uncertainty of the material properties or their randomness obtained from material tests are accounted in the random distribution. Furthermore, degradation of the reinforced concrete materials such as carbonation of concrete, corrosion of reinforcement, etc. can be accounted in order to analyze life-cycle structural performance and to enable prediction of the structural reliability and safety in time development. The results can serve as a rational basis for design of fibre concrete engineering structures based on advanced nonlinear computer analysis. The presented methodology is illustrated on results from two probabilistic studies with different types of concrete structures related to practical applications and made from various materials (with the parameters obtained from real material tests).

Bethe-Salpeter Eigenvalue Solver Package (BSEPACK) v0.1

DOE Office of Scientific and Technical Information (OSTI.GOV)

SHAO, MEIYEU; YANG, CHAO

2017-04-25

The BSEPACK contains a set of subroutines for solving the Bethe-Salpeter Eigenvalue (BSE) problem. This type of problem arises in this study of optical excitation of nanoscale materials. The BSE problem is a structured non-Hermitian eigenvalue problem. The BSEPACK software can be used to compute all or subset of eigenpairs of a BSE Hamiltonian. It can also be used to compute the optical absorption spectrum without computing BSE eigenvalues and eigenvectors explicitly. The package makes use of the ScaLAPACK, LAPACK and BLAS.

Creating an Electronic Reference and Information Database for Computer-aided ECM Design

NASA Astrophysics Data System (ADS)

Nekhoroshev, M. V.; Pronichev, N. D.; Smirnov, G. V.

2018-01-01

The paper presents a review on electrochemical shaping. An algorithm has been developed to implement a computer shaping model applicable to pulse electrochemical machining. For that purpose, the characteristics of pulse current occurring in electrochemical machining of aviation materials have been studied. Based on integrating the experimental results and comprehensive electrochemical machining process data modeling, a subsystem for computer-aided design of electrochemical machining for gas turbine engine blades has been developed; the subsystem was implemented in the Teamcenter PLM system.

Influence of Thermal Cycling on Flexural Properties and Simulated Wear of Computer-aided Design/Computer-aided Manufacturing Resin Composites.

PubMed

Tsujimoto, A; Barkmeier, W W; Takamizawa, T; Latta, M A; Miyazaki, M

The purpose of this study was to evaluate the influence of thermal cycling on the flexural properties and simulated wear of computer-aided design/computer-aided manufacturing (CAD/CAM) resin composites. The six CAD/CAM resin composites used in this study were 1) Lava Ultimate CAD/CAM Restorative (LU); 2) Paradigm MZ100 (PM); 3) CERASMART (CS); 4) Shofu Block HC (SB); 5) KATANA AVENCIA Block (KA); and 6) VITA ENAMIC (VE). Specimens were divided randomly into two groups, one of which was stored in distilled water for 24 hours, and the other of which was subjected to 10,000 thermal cycles. For each material, 15 specimens from each group were used to determine the flexural strength and modulus according to ISO 6872, and 20 specimens from each group were used to examine wear using a localized wear simulation model. The test materials were subjected to a wear challenge of 400,000 cycles in a Leinfelder-Suzuki device (Alabama machine). The materials were placed in custom-cylinder stainless steel fixtures, and simulated localized wear was generated using a stainless steel ball bearing (r=2.387 mm) antagonist in a water slurry of polymethyl methacrylate beads. Simulated wear was determined using a noncontact profilometer (Proscan 2100) with Proscan and AnSur 3D software. The two-way analysis of variance of flexural properties and simulated wear of CAD/CAM resin composites revealed that material type and thermal cycling had a significant influence (p<0.05), but there was no significant interaction (p>0.05) between the two factors. The flexural properties and maximum depth of wear facets of CAD/CAM resin composite were different (p<0.05) depending on the material, and their values were influenced (p>0.05) by thermal cycling, except in the case of VE. The volume losses in wear facets on LU, PM, and SB after 10,000 thermal cycles were significantly higher (p<0.05) than those after 24 hours of water storage, unlike CS, KA, and VE. The results of this study indicate that the flexural properties and simulated wear of CAD/CAM resin composites are different depending on the material. In addition, the flexural properties and simulated wear of CAD/CAM resin composites are influenced by thermal cycling.

77 FR 30540 - Proposed Collection; Comment Request; Cognitive Testing of Instrumentation and Materials for the...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-05-23

... methods of administration (e.g., computer assisted personal interviews [CAPI], audio computer assisted self-interviews [ACASI], web-based interviews). Cognitive testing of these materials and methods will...

High-Throughput Thermodynamic Modeling and Uncertainty Quantification for ICME

NASA Astrophysics Data System (ADS)

Otis, Richard A.; Liu, Zi-Kui

2017-05-01

One foundational component of the integrated computational materials engineering (ICME) and Materials Genome Initiative is the computational thermodynamics based on the calculation of phase diagrams (CALPHAD) method. The CALPHAD method pioneered by Kaufman has enabled the development of thermodynamic, atomic mobility, and molar volume databases of individual phases in the full space of temperature, composition, and sometimes pressure for technologically important multicomponent engineering materials, along with sophisticated computational tools for using the databases. In this article, our recent efforts will be presented in terms of developing new computational tools for high-throughput modeling and uncertainty quantification based on high-throughput, first-principles calculations and the CALPHAD method along with their potential propagations to downstream ICME modeling and simulations.

Material Implementation of Hyperincursive Field on Slime Mold Computer

NASA Astrophysics Data System (ADS)

Aono, Masashi; Gunji, Yukio-Pegio

2004-08-01

"Elementary Conflictable Cellular Automaton (ECCA)" was introduced by Aono and Gunji as a problematic computational syntax embracing the non-deterministic/non-algorithmic property due to its hyperincursivity and nonlocality. Although ECCA's hyperincursive evolution equation indicates the occurrence of the deadlock/infinite-loop, we do not consider that this problem declares the fundamental impossibility of implementing ECCA materially. Dubois proposed to call a computing system where uncertainty/contradiction occurs "the hyperincursive field". In this paper we introduce a material implementation of the hyperincursive field by using plasmodia of the true slime mold Physarum polycephalum. The amoeboid organism is adopted as a computing media of ECCA slime mold computer (ECCA-SMC) mainly because; it is a parallel non-distributed system whose locally branched tips (components) can act in parallel with asynchronism and nonlocal correlation. A notable characteristic of ECCA-SMC is that a cell representing a spatio-temporal segment of computation is occupied (overlapped) redundantly by multiple spatially adjacent computing operations and by temporally successive computing events. The overlapped time representation may contribute to the progression of discussions on unconventional notions of the time.

The Potential Use of Mobile Technology: Enhancing Accessibility and Communication in a Blended Learning Course

ERIC Educational Resources Information Center

Mayisela, Tabisa

2013-01-01

Mobile technology is increasingly being used to support blended learning beyond computer centres. It has been considered as a potential solution to the problem of a shortage of computers for accessing online learning materials (courseware) in a blended learning course. The purpose of the study was to establish how the use of mobile technology…

An Educational MONTE CARLO Simulation/Animation Program for the Cosmic Rays Muons and a Prototype Computer-Driven Hardware Display.

ERIC Educational Resources Information Center

Kalkanis, G.; Sarris, M. M.

1999-01-01

Describes an educational software program for the study of and detection methods for the cosmic ray muons passing through several light transparent materials (i.e., water, air, etc.). Simulates muons and Cherenkov photons' paths and interactions and visualizes/animates them on the computer screen using Monte Carlo methods/techniques which employ…

Who Needs What: Recommendations for Designing Effective Online Professional Development for Computer Science Teachers

ERIC Educational Resources Information Center

Qian, Yizhou; Hambrusch, Susanne; Yadav, Aman; Gretter, Sarah

2018-01-01

The new Advanced Placement (AP) Computer Science (CS) Principles course increases the need for quality CS teachers and thus the need for professional development (PD). This article presents the results of a 2-year study investigating how teachers teaching the AP CS Principles course for the first time used online PD material. Our results showed…

Summer Institute to Train Data Processing Teachers for the New Oklahoma State-Wide Computer Science System, Phase II. Final Report.

ERIC Educational Resources Information Center

Tuttle, Francis

Twenty-three instructors participated in an 8-week summer institute to develop their technical competency to teach the second year of a 2-year Technical Education Computer Science Program. Instructional material covered the following areas: (1) compiler languages and systems design, (2) cost studies, (3) business organization, (4) advanced…

The Unified English Braille Code: Examination by Science, Mathematics, and Computer Science Technical Expert Braille Readers

ERIC Educational Resources Information Center

Holbrook, M. Cay; MacCuspie, P. Ann

2010-01-01

Braille-reading mathematicians, scientists, and computer scientists were asked to examine the usability of the Unified English Braille Code (UEB) for technical materials. They had little knowledge of the code prior to the study. The research included two reading tasks, a short tutorial about UEB, and a focus group. The results indicated that the…

Magneto Caloric Effect in Ni-Mn-Ga alloys: First Principles and Experimental studies

NASA Astrophysics Data System (ADS)

Odbadrakh, Khorgolkhuu; Nicholson, Don; Brown, Gregory; Rusanu, Aurelian; Rios, Orlando; Hodges, Jason; Safa-Sefat, Athena; Ludtka, Gerard; Eisenbach, Markus; Evans, Boyd

2012-02-01

Understanding the Magneto-Caloric Effect (MCE) in alloys with real technological potential is important to the development of viable MCE based products. We report results of computational and experimental investigation of a candidate MCE materials Ni-Mn-Ga alloys. The Wang-Landau statistical method is used in tandem with Locally Self-consistent Multiple Scattering (LSMS) method to explore magnetic states of the system. A classical Heisenberg Hamiltonian is parametrized based on these states and used in obtaining the density of magnetic states. The Currie temperature, isothermal entropy change, and adiabatic temperature change are then calculated from the density of states. Experiments to observe the structural and magnetic phase transformations were performed at the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory (ORNL) on alloys of Ni-Mn-Ga and Fe-Ni-Mn-Ga-Cu. Data from the observations are discussed in comparison with the computational studies. This work was sponsored by the Laboratory Directed Research and Development Program (ORNL), by the Mathematical, Information, and Computational Sciences Division; Office of Advanced Scientific Computing Research (US DOE), and by the Materials Sciences and Engineering Division; Office of Basic Energy Sciences (US DOE).

Computational Electromagnetic Modeling of SansEC(Trade Mark) Sensors

NASA Technical Reports Server (NTRS)

Smith, Laura J.; Dudley, Kenneth L.; Szatkowski, George N.

2011-01-01

This paper describes the preliminary effort to apply computational design tools to aid in the development of an electromagnetic SansEC resonant sensor composite materials damage detection system. The computational methods and models employed on this research problem will evolve in complexity over time and will lead to the development of new computational methods and experimental sensor systems that demonstrate the capability to detect, diagnose, and monitor the damage of composite materials and structures on aerospace vehicles.

Pelvic belt effects on sacroiliac joint ligaments: a computational approach to understand therapeutic effects of pelvic belts.

PubMed

Sichting, Freddy; Rossol, Jerome; Soisson, Odette; Klima, Stefan; Milani, Thomas; Hammer, Niels

2014-01-01

The sacroiliac joint is a widely described source of low back pain. Therapeutic approaches to relieve pain include the application of pelvic belts. However, the effects of pelvic belts on sacroiliac joint ligaments as potential pain generators are mostly unknown. The aim of our study was to analyze the influence of pelvic belts on ligament load by means of a computer model. Experimental computer study using a finite element method. A computer model of the human pelvis was created, comprising bones, ligaments, and cartilage. Detailed geometries, material properties of ligaments, and in-vivo pressure distribution patterns of a pelvic belt were implemented. The effects of pelvic belts on ligament strain were computed in the double-leg stance. Pelvic belts increase sacroiliac joint motion around the sagittal axis but decrease motion around the transverse axis. With pelvic belt application, most of the strained sacroiliac joint ligaments were relieved, especially the sacrospinous, sacrotuberous, and the interosseous sacroiliac ligaments. Sacroiliac joint motion and ligament strains were minute. These results agree with validation data from other studies. Assigning homogenous and linear material properties and excluding muscle forces are clear simplifications of the complex reality. Pelvic belts alter sacroiliac joint motion and provide partial relief of ligament strain that is subjectively marked, although minimal in absolute terms. These findings confirm theories that besides being mechanical stabilizers, the sacroiliac joint ligaments are likely involved in neuromuscular feedback mechanisms. The results from our computer model help with unraveling the therapeutic mechanisms of pelvic belts.

Molecular Nanotechnology and Space Settlement

NASA Technical Reports Server (NTRS)

Globus, Al; Saini, Subhash (Technical Monitor)

1998-01-01

Atomically precise manipulation of matter is becoming increasingly common in laboratories around the world. As this control moves into aerospace systems, huge improvements in computers, high-strength materials, and other systems are expected. For example, studies suggest that it may be possible to build: 10(exp 18) MIPS computers, 10(exp 15) bytes/sq cm write once memory, $153-412/kg-of-cargo single- stage-to-orbit launch vehicles and active materials which sense their environment and react intelligently. All of NASA's enterprises should benefit significantly from molecular nanotechnology. Although the time may be measured in decades and the precise path to molecular nanotechnology is unclear, all paths (diamondoid, fullerene, self-assembly, biomolecular, etc.) will require very substantial computation. This talk will discuss fullerene nanotechnology and early work on hypothetical active materials consisting of large numbers of identical machines. The speaker will also discuss aerospace applications, particularly missions leading to widespread space settlement (e.g., small near-Earth - object retrieval). It is interesting to note that control of the tiny - individual atoms and molecules - may lead to colonization of the huge -first the solar system, then the galaxy.

An efficient and accurate framework for calculating lattice thermal conductivity of solids: AFLOW—AAPL Automatic Anharmonic Phonon Library

NASA Astrophysics Data System (ADS)

Plata, Jose J.; Nath, Pinku; Usanmaz, Demet; Carrete, Jesús; Toher, Cormac; de Jong, Maarten; Asta, Mark; Fornari, Marco; Nardelli, Marco Buongiorno; Curtarolo, Stefano

2017-10-01

One of the most accurate approaches for calculating lattice thermal conductivity, , is solving the Boltzmann transport equation starting from third-order anharmonic force constants. In addition to the underlying approximations of ab-initio parameterization, two main challenges are associated with this path: high computational costs and lack of automation in the frameworks using this methodology, which affect the discovery rate of novel materials with ad-hoc properties. Here, the Automatic Anharmonic Phonon Library (AAPL) is presented. It efficiently computes interatomic force constants by making effective use of crystal symmetry analysis, it solves the Boltzmann transport equation to obtain , and allows a fully integrated operation with minimum user intervention, a rational addition to the current high-throughput accelerated materials development framework AFLOW. An "experiment vs. theory" study of the approach is shown, comparing accuracy and speed with respect to other available packages, and for materials characterized by strong electron localization and correlation. Combining AAPL with the pseudo-hybrid functional ACBN0 is possible to improve accuracy without increasing computational requirements.

Soft computing in design and manufacturing of advanced materials

NASA Technical Reports Server (NTRS)

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.

Computational Simulation of the Formation and Material Behavior of Ice

NASA Technical Reports Server (NTRS)

Tong, Michael T.; Singhal, Surendra N.; Chamis, Christos C.

1994-01-01

Computational methods are described for simulating the formation and the material behavior of ice in prevailing transient environments. The methodology developed at the NASA Lewis Research Center was adopted. A three dimensional finite-element heat transfer analyzer was used to predict the thickness of ice formed under prevailing environmental conditions. A multi-factor interaction model for simulating the material behavior of time-variant ice layers is presented. The model, used in conjunction with laminated composite mechanics, updates the material properties of an ice block as its thickness increases with time. A sample case of ice formation in a body of water was used to demonstrate the methodology. The results showed that the formation and the material behavior of ice can be computationally simulated using the available composites technology.

Pore-level numerical analysis of the infrared surface temperature of metallic foam

NASA Astrophysics Data System (ADS)

Li, Yang; Xia, Xin-Lin; Sun, Chuang; Tan, He-Ping; Wang, Jing

2017-10-01

Open-cell metallic foams are increasingly used in various thermal systems. The temperature distributions are significant for the comprehensive understanding of these foam-based engineering applications. This study aims to numerically investigate the modeling of the infrared surface temperature (IRST) of open-cell metallic foam measured by an infrared camera placed above the sample. Two typical approaches based on Backward Monte Carlo simulation are developed to estimate the IRSTs: the first one, discrete-scale approach (DSA), uses a realistic discrete representation of the foam structure obtained from a computed tomography reconstruction while the second one, continuous-scale approach (CSA), assumes that the foam sample behaves like a continuous homogeneous semi-transparent medium. The radiative properties employed in CSA are directly determined by a ray-tracing process inside the discrete foam representation. The IRSTs for different material properties (material emissivity, specularity parameter) are computed by the two approaches. The results show that local IRSTs can vary according to the local compositions of the foam surface (void and solid). The temperature difference between void and solid areas is gradually attenuated with increasing material emissivity. In addition, the annular void space near to the foam surface behaves like a black cavity for thermal radiation, which is ensued by copious neighboring skeletons. For most of the cases studied, the mean IRSTs computed by the DSA and CSA are close to each other, except when the material emissivity is highly weakened and the sample temperature is extremely high.

Computational design of high efficiency release targets for use at ISOL facilities

NASA Astrophysics Data System (ADS)

Liu, Y.; Alton, G. D.; Middleton, J. W.

1999-06-01

This report describes efforts made at the Oak Ridge National Laboratory to design high-efficiency-release targets that simultaneously incorporate the short diffusion lengths, high permeabilities, controllable temperatures, and heat removal properties required for the generation of useful radioactive ion beam (RIB) intensities for nuclear physics and astrophysics research using the isotope separation on-line (ISOL) technique. Short diffusion lengths are achieved either by using thin fibrous target materials or by coating thin layers of selected target material onto low-density carbon fibers such as reticulated vitreous carbon fiber (RVCF) or carbon-bonded-carbon-fiber (CBCF) to form highly permeable composite target matrices. Computational studies which simulate the generation and removal of primary beam deposited heat from target materials have been conducted to optimize the design of target/heat-sink systems for generating RIBs. The results derived from diffusion release-rate simulation studies for selected targets and thermal analyses of temperature distributions within a prototype target/heat-sink system subjected to primary ion beam irradiation will be presented in this report.

High-efficiency-release targets for use at ISOL facilities: computational design

NASA Astrophysics Data System (ADS)

Liu, Y.; Alton, G. D.

1999-12-01

This report describes efforts made at the Oak Ridge National Laboratory to design high-efficiency-release targets that simultaneously incorporate the short diffusion lengths, high permeabilities, controllable temperatures, and heat-removal properties required for the generation of useful radioactive ion beam (RIB) intensities for nuclear physics and astrophysics research using the isotope separation on-line (ISOL) technique. Short diffusion lengths are achieved either by using thin fibrous target materials or by coating thin layers of selected target material onto low-density carbon fibers such as reticulated-vitreous-carbon fiber (RVCF) or carbon-bonded-carbon fiber (CBCF) to form highly permeable composite target matrices. Computational studies that simulate the generation and removal of primary beam deposited heat from target materials have been conducted to optimize the design of target/heat-sink systems for generating RIBs. The results derived from diffusion release-rate simulation studies for selected targets and thermal analyses of temperature distributions within a prototype target/heat-sink system subjected to primary ion beam irradiation are presented in this report.

Integrated computational materials engineering: Tools, simulations and new applications

DOE PAGES

Madison, Jonathan D.

2016-03-30

Here, Integrated Computational Materials Engineering (ICME) is a relatively new methodology full of tremendous potential to revolutionize how science, engineering and manufacturing work together. ICME was motivated by the desire to derive greater understanding throughout each portion of the development life cycle of materials, while simultaneously reducing the time between discovery to implementation [1,2].

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

PubMed

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

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 (?=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.

Integrating hypermedia into the environmental education setting: Developing a program and evaluating its effect

NASA Astrophysics Data System (ADS)

Parker, Tehri Davenport

1997-09-01

This study designed, implemented, and evaluated an environmental education hypermedia program for use in a residential environmental education facility. The purpose of the study was to ascertain whether a hypermedia program could increase student knowledge and positive attitudes toward the environment and environmental education. A student/computer interface, based on the theory of social cognition, was developed to direct student interactions with the computer. A quasi-experimental research design was used. Students were randomly assigned to either the experimental or control group. The experimental group used the hypermedia program to learn about the topic of energy. The control group received the same conceptual information from a teacher/naturalist. An Environmental Awareness Quiz was administered to measure differences in the students' cognitive understanding of energy issues. Students participated in one on one interviews to discuss their attitudes toward the lesson and the overall environmental education experience. Additionally, members of the experimental group were tape recorded while they used the hypermedia program. These tapes were analyzed to identify aspects of the hypermedia program that promoted student learning. The findings of this study suggest that computers, and hypermedia programs, can be integrated into residential environmental education facilities, and can assist environmental educators in meeting their goals for students. The study found that the hypermedia program was as effective as the teacher/naturalist for teaching about environmental education material. Students who used the computer reported more positive attitudes toward the lesson on energy, and thought that they had learned more than the control group. Students in the control group stated that they did not learn as much as the computer group. The majority of students had positive attitudes toward the inclusion of computers in the camp setting, and stated that they were a good way to learn about environmental education material. This study also identified lack of social skills as a barrier to social cognition among mixed gender groups using the computer program.

Computer-Aided Process Model For Carbon/Phenolic Materials

NASA Technical Reports Server (NTRS)

Letson, Mischell A.; Bunker, Robert C.

1996-01-01

Computer program implements thermochemical model of processing of carbon-fiber/phenolic-matrix composite materials into molded parts of various sizes and shapes. Directed toward improving fabrication of rocket-engine-nozzle parts, also used to optimize fabrication of other structural components, and material-property parameters changed to apply to other materials. Reduces costs by reducing amount of laboratory trial and error needed to optimize curing processes and to predict properties of cured parts.

Probabilistic simulation of multi-scale composite behavior

NASA Technical Reports Server (NTRS)

Liaw, D. G.; Shiao, M. C.; Singhal, S. N.; Chamis, Christos C.

1993-01-01

A methodology is developed to computationally assess the probabilistic composite material properties at all composite scale levels due to the uncertainties in the constituent (fiber and matrix) properties and in the fabrication process variables. The methodology is computationally efficient for simulating the probability distributions of material properties. The sensitivity of the probabilistic composite material property to each random variable is determined. This information can be used to reduce undesirable uncertainties in material properties at the macro scale of the composite by reducing the uncertainties in the most influential random variables at the micro scale. This methodology was implemented into the computer code PICAN (Probabilistic Integrated Composite ANalyzer). The accuracy and efficiency of this methodology are demonstrated by simulating the uncertainties in the material properties of a typical laminate and comparing the results with the Monte Carlo simulation method. The experimental data of composite material properties at all scales fall within the scatters predicted by PICAN.

Developing Computer-Assisted Instruction Multimedia For Educational Technology Course of Coastal Area Students

NASA Astrophysics Data System (ADS)

Idris, Husni; Nurhayati, Nurhayati; Satriani, Satriani

2018-05-01

This research aims to a) identify instructional software (interactive multimedia CDs) by developing Computer-Assisted Instruction (CAI) multimedia that is eligible to be used in the instruction of the Educational Technology course; b) analysis the role of instructional software (interactive multimedia CDs) on the Educational Technology course through the development of Computer-Assisted Instruction (CAI) multimedia to improve the quality of education and instructional activities. This is Research and Development (R&D). It employed the descriptive procedural model of development, which outlines the steps to be taken to develop a product, which is instructional multimedia. The number of subjects of the research trial or respondents for each stage was 20 people. To maintain development quality, an expert in materials outside the materials under study, an expert in materials who is also a Educational Technology lecturer, a small groupof 3 students, a medium-sized group of 10 students, and 20 students to participate in the field testing took part in this research. Then, data collection instruments were developed in two stages, namely: a) developing the instruments; and b) trying out instruments. Data on students’ responses were collected using questionnaires and analyzed using descriptive statistics with percentage and categorization techniques. Based on data analysis results, it is revealed that the Computer-Assisted Instruction (CAI) multimedia developed and tried out among students during the preliminary field testing falls into the “Good” category, with the aspects of instruction, materials, and media falling into the “Good” category. Subsequently, results of the main field testing among students also suggest that it falls into the “Good” category, with the aspects of instruction, materials, and media falling into the “Good” category. Similarly, results of the operational field testing among students also suggest that it falls into the “Good” category. Thus, it can be concluded that quality of the Computer-Assisted Instruction (CAI) multimedia developed in this research falls into the “Good” category viewed from the aspects of instruction, materials, and media. In other words, overall, the quality of this multimedia belongs to the “Good” category.

A 2D finite element study on the role of material properties on eddy current losses in soft magnetic composites

NASA Astrophysics Data System (ADS)

Ren, Xiaotao; Corcolle, Romain; Daniel, Laurent

2016-02-01

The use of soft magnetic composites (SMCs) in electrical engineering applications is growing. SMCs provide an effective alternative to laminated steels because they exhibit a high permeability with low eddy current losses. Losses are a critical feature in the design of electrical machines, and it is necessary to evaluate the role of microstructure and constitutive properties of SMCs during the predesign stage. In this paper we propose a simplified finite element approach to compute eddy current losses in these materials. The computations allow to quantify the role of exciting source and material properties on eddy current losses. This analysis can later be used in the development of homogenization models for SMC. Contribution to the topical issue "Numelec 2015 - Elected submissions", edited by Adel Razek

Computer modelling of BaY2F8: defect structure, rare earth doping and optical behaviour

NASA Astrophysics Data System (ADS)

Amaral, J. B.; Couto Dos Santos, M. A.; Valerio, M. E. G.; Jackson, R. A.

2005-10-01

BaY2F8, when doped with rare earth elements, is a material of interest in the development of solid-state laser systems, especially for use in the infrared region. This paper presents the application of a computational technique, which combines atomistic modelling and crystal field calculations, in a study of rare earth doping of the material. Atomistic modelling is used to calculate the intrinsic defect structure and the symmetry and detailed geometry of the dopant ion-host lattice system, and this information is then used to calculate the crystal field parameters, which are an important indicator in assessing the optical behaviour of the dopant-crystal system. Energy levels are then calculated for the Dy3+-substituted material, and comparisons with the results of recent experimental work are made.

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

PubMed

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.

Material identification based upon energy-dependent attenuation of neutrons

DOEpatents

Marleau, Peter

2015-10-06

Various technologies pertaining to identifying a material in a sample and imaging the sample are described herein. The material is identified by computing energy-dependent attenuation of neutrons that is caused by presence of the sample in travel paths of the neutrons. A mono-energetic neutron generator emits the neutron, which is downscattered in energy by a first detector unit. The neutron exits the first detector unit and is detected by a second detector unit subsequent to passing through the sample. Energy-dependent attenuation of neutrons passing through the sample is computed based upon a computed energy of the neutron, wherein such energy can be computed based upon 1) known positions of the neutron generator, the first detector unit, and the second detector unit; or 2) computed time of flight of neutrons between the first detector unit and the second detector unit.

Healing of a mechano-responsive material

NASA Astrophysics Data System (ADS)

Vetter, A.; Sander, O.; Duda, G. N.; Weinkamer, R.

2013-12-01

While contribution of physics to model fracture of materials is significant, the “reversed” process of healing is hardly investigated. Inspired by fracture healing that occurs as a self-repair process in nature, e.g. in bone, we computationally study the conditions under which a material can repair itself. In our model the material around a fracture is assumed mechano-responsive: it processes the information of i) local stiffness and ii) local strain and responds by local stiffening. Depending on how information i) and ii) is processed, healing evolves via fundamentally different paths.

Optimization-Based Inverse Identification of the Parameters of a Concrete Cap Material Model

NASA Astrophysics Data System (ADS)

Král, Petr; Hokeš, Filip; Hušek, Martin; Kala, Jiří; Hradil, Petr

2017-10-01

Issues concerning the advanced numerical analysis of concrete building structures in sophisticated computing systems currently require the involvement of nonlinear mechanics tools. The efforts to design safer, more durable and mainly more economically efficient concrete structures are supported via the use of advanced nonlinear concrete material models and the geometrically nonlinear approach. The application of nonlinear mechanics tools undoubtedly presents another step towards the approximation of the real behaviour of concrete building structures within the framework of computer numerical simulations. However, the success rate of this application depends on having a perfect understanding of the behaviour of the concrete material models used and having a perfect understanding of the used material model parameters meaning. The effective application of nonlinear concrete material models within computer simulations often becomes very problematic because these material models very often contain parameters (material constants) whose values are difficult to obtain. However, getting of the correct values of material parameters is very important to ensure proper function of a concrete material model used. Today, one possibility, which permits successful solution of the mentioned problem, is the use of optimization algorithms for the purpose of the optimization-based inverse material parameter identification. Parameter identification goes hand in hand with experimental investigation while it trying to find parameter values of the used material model so that the resulting data obtained from the computer simulation will best approximate the experimental data. This paper is focused on the optimization-based inverse identification of the parameters of a concrete cap material model which is known under the name the Continuous Surface Cap Model. Within this paper, material parameters of the model are identified on the basis of interaction between nonlinear computer simulations, gradient based and nature inspired optimization algorithms and experimental data, the latter of which take the form of a load-extension curve obtained from the evaluation of uniaxial tensile test results. The aim of this research was to obtain material model parameters corresponding to the quasi-static tensile loading which may be further used for the research involving dynamic and high-speed tensile loading. Based on the obtained results it can be concluded that the set goal has been reached.

Comparative simulation study of chemical synthesis of functional DADNE material.

PubMed

Liu, Min Hsien; Liu, Chuan Wen

2017-01-01

Amorphous molecular simulation to model the reaction species in the synthesis of chemically inert and energetic 1,1-diamino-2,2-dinitroethene (DADNE) explosive material was performed in this work. Nitromethane was selected as the starting reactant to undergo halogenation, nitration, deprotonation, intermolecular condensation, and dehydration to produce the target DADNE product. The Materials Studio (MS) forcite program allowed fast energy calculations and reliable geometric optimization of all aqueous molecular reaction systems (0.1-0.5 M) at 283 K and 298 K. The MS forcite-computed and Gaussian polarizable continuum model (PCM)-computed results were analyzed and compared in order to explore feasible reaction pathways under suitable conditions for the synthesis of DADNE. Through theoretical simulation, the findings revealed that synthesis was possible, and a total energy barrier of 449.6 kJ mol -1 needed to be overcome in order to carry out the reaction according to MS calculation of the energy barriers at each stage at 283 K, as shown by the reaction profiles. Local analysis of intermolecular interaction, together with calculation of the stabilization energy of each reaction system, provided information that can be used as a reference regarding molecular integrated stability. Graphical Abstract Materials Studio software has been suggested for the computation and simulation of DADNE synthesis.

Numeric analysis of terahertz wave propagation in familiar packaging materials

NASA Astrophysics Data System (ADS)

Zhang, Lihong; Yang, Guang

2015-10-01

To assess the potential application of terahertz waves in security examination, the transmission characteristics of terahertz waves in packaging materials should be studied. This paper simulates the propagation of terahertz waves in cloth and paper, studies the changes of shape and position of crest of terahertz waves before and after these materials, and gets the law of these changes, which has potential applications in thickness measurement for the thin insulated materials; gives reflected and transmitted wave of terahertz waves, and computes reflected and transmitted coefficient, indicates the good transmission properties of these materials for terahertz waves, which provides the theoretical basis for the realization of contactless security examination of packaged post, package and people pass the important passageway (such as airport and station).

Parametric Study Of A Ceramic-Fiber/Metal-Matrix Composite

NASA Technical Reports Server (NTRS)

Murthy, P. L. N.; Hopkins, D. A.; Chamis, C. C.

1992-01-01

Report describes computer-model parametric study of effects of degradation of constituent materials upon mechanical properties of ceramic-fiber/metal-matrix composite material. Contributes to understanding of weakening effects of large changes in temperature and mechanical stresses in fabrication and use. Concerned mainly with influences of in situ fiber and matrix properties upon behavior of composite. Particular attention given to influence of in situ matrix strength and influence of interphase degradation.

Discrete Model for the Structure and Strength of Cementitious Materials

NASA Astrophysics Data System (ADS)

Balopoulos, Victor D.; Archontas, Nikolaos; Pantazopoulou, Stavroula J.

2017-12-01

Cementitious materials are characterized by brittle behavior in direct tension and by transverse dilatation (due to microcracking) under compression. Microcracking causes increasingly larger transverse strains and a phenomenological Poisson's ratio that gradually increases to about ν =0.5 and beyond, at the limit point in compression. This behavior is due to the underlying structure of cementitious pastes which is simulated here with a discrete physical model. The computational model is generic, assembled from a statistically generated, continuous network of flaky dendrites consisting of cement hydrates that emanate from partially hydrated cement grains. In the actual amorphous material, the dendrites constitute the solid phase of the cement gel and interconnect to provide the strength and stiffness against load. The idealized dendrite solid is loaded in compression and tension to compute values for strength and Poisson's effects. Parametric studies are conducted, to calibrate the statistical parameters of the discrete model with the physical and mechanical characteristics of the material, so that the familiar experimental trends may be reproduced. The model provides a framework for the study of the mechanical behavior of the material under various states of stress and strain and can be used to model the effects of additives (e.g., fibers) that may be explicitly simulated in the discrete structure.

Materials Database Development for Ballistic Impact Modeling

NASA Technical Reports Server (NTRS)

Pereira, J. Michael

2007-01-01

A set of experimental data is being generated under the Fundamental Aeronautics Program Supersonics project to help create and validate accurate computational impact models of jet engine impact events. The data generated will include material property data generated at a range of different strain rates, from 1x10(exp -4)/sec to 5x10(exp 4)/sec, over a range of temperatures. In addition, carefully instrumented ballistic impact tests will be conducted on flat plates and curved structures to provide material and structural response information to help validate the computational models. The material property data and the ballistic impact data will be generated using materials from the same lot, as far as possible. It was found in preliminary testing that the surface finish of test specimens has an effect on measured high strain rate tension response of AL2024. Both the maximum stress and maximum elongation are greater on specimens with a smoother finish. This report gives an overview of the testing that is being conducted and presents results of preliminary testing of the surface finish study.

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

NASA Astrophysics Data System (ADS)

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.

The behavior of a macroscopic granular material in vortex flow

NASA Astrophysics Data System (ADS)

Nishikawa, Asami

A granular material is defined as a collection of discrete particles such as powder and grain. Granular materials display a large number of complex behaviors. In this project, the behavior of macroscopic granular materials under tornado-like vortex airflow, with varying airflow velocity, was observed and studied. The experimental system was composed of a 9.20-cm inner diameter acrylic pipe with a metal mesh bottom holding the particles, a PVC duct, and an airflow source controlled by a variable auto-transformer, and a power-meter. A fixed fan blade was attached to the duct's inner wall to create a tornado-like vortex airflow from straight flow. As the airflow velocity was increased gradually, the behavior of a set of same-diameter granular materials was observed. The observed behaviors were classified into six phases based on the macroscopic mechanical dynamics. Through this project, we gained insights on the significant parameters for a computer simulation of a similar system by Heath Rice [5]. Comparing computationally and experimentally observed phase diagrams, we can see similar structure. The experimental observations showed the effect of initial arrangement of particles on the phase transitions.

Seismic waves in heterogeneous material: subcell resolution of the discontinuous Galerkin method

NASA Astrophysics Data System (ADS)

Castro, Cristóbal E.; Käser, Martin; Brietzke, Gilbert B.

2010-07-01

We present an important extension of the arbitrary high-order discontinuous Galerkin (DG) finite-element method to model 2-D elastic wave propagation in highly heterogeneous material. In this new approach we include space-variable coefficients to describe smooth or discontinuous material variations inside each element using the same numerical approximation strategy as for the velocity-stress variables in the formulation of the elastic wave equation. The combination of the DG method with a time integration scheme based on the solution of arbitrary accuracy derivatives Riemann problems still provides an explicit, one-step scheme which achieves arbitrary high-order accuracy in space and time. Compared to previous formulations the new scheme contains two additional terms in the form of volume integrals. We show that the increasing computational cost per element can be overcompensated due to the improved material representation inside each element as coarser meshes can be used which reduces the total number of elements and therefore computational time to reach a desired error level. We confirm the accuracy of the proposed scheme performing convergence tests and several numerical experiments considering smooth and highly heterogeneous material. As the approximation of the velocity and stress variables in the wave equation and of the material properties in the model can be chosen independently, we investigate the influence of the polynomial material representation on the accuracy of the synthetic seismograms with respect to computational cost. Moreover, we study the behaviour of the new method on strong material discontinuities, in the case where the mesh is not aligned with such a material interface. In this case second-order linear material approximation seems to be the best choice, with higher-order intra-cell approximation leading to potential instable behaviour. For all test cases we validate our solution against the well-established standard fourth-order finite difference and spectral element method.

Computational Nanotechnology at NASA Ames Research Center, 1996

NASA Technical Reports Server (NTRS)

Globus, Al; Bailey, David; Langhoff, Steve; Pohorille, Andrew; Levit, Creon; Chancellor, Marisa K. (Technical Monitor)

1996-01-01

Some forms of nanotechnology appear to have enormous potential to improve aerospace and computer systems; computational nanotechnology, the design and simulation of programmable molecular machines, is crucial to progress. NASA Ames Research Center has begun a computational nanotechnology program including in-house work, external research grants, and grants of supercomputer time. Four goals have been established: (1) Simulate a hypothetical programmable molecular machine replicating itself and building other products. (2) Develop molecular manufacturing CAD (computer aided design) software and use it to design molecular manufacturing systems and products of aerospace interest, including computer components. (3) Characterize nanotechnologically accessible materials of aerospace interest. Such materials may have excellent strength and thermal properties. (4) Collaborate with experimentalists. Current in-house activities include: (1) Development of NanoDesign, software to design and simulate a nanotechnology based on functionalized fullerenes. Early work focuses on gears. (2) A design for high density atomically precise memory. (3) Design of nanotechnology systems based on biology. (4) Characterization of diamonoid mechanosynthetic pathways. (5) Studies of the laplacian of the electronic charge density to understand molecular structure and reactivity. (6) Studies of entropic effects during self-assembly. Characterization of properties of matter for clusters up to sizes exhibiting bulk properties. In addition, the NAS (NASA Advanced Supercomputing) supercomputer division sponsored a workshop on computational molecular nanotechnology on March 4-5, 1996 held at NASA Ames Research Center. Finally, collaborations with Bill Goddard at CalTech, Ralph Merkle at Xerox Parc, Don Brenner at NCSU (North Carolina State University), Tom McKendree at Hughes, and Todd Wipke at UCSC are underway.

Development and testing of a superconducting link for an IR detector

NASA Technical Reports Server (NTRS)

Caton, R.; Selim, R.

1991-01-01

The development and testing of a ceramic superconducting link for an infrared detector is summarized. Areas of study included the materials used, the electrical contacts, radiation and temperature cycling effects, aging, thermal conductivity, and computer models of an ideal link. Materials' samples were processed in a tube furnace at temperatures of 840 C to 865 C for periods up to 17 days and transition temperatures and critical current densities were recorded. The project achieved better quality high superconducting transition temperature material through improved processing and also achieved high quality electrical contacts. Studies on effects of electron irradiation, temperature cycling, and aging on superconducting properties indicate that the materials will be suitable for space applications. Various presentations and publications on the study's results are reported.

Probabilistic analysis of a materially nonlinear structure

NASA Technical Reports Server (NTRS)

Millwater, H. R.; Wu, Y.-T.; Fossum, A. F.

1990-01-01

A probabilistic finite element program is used to perform probabilistic analysis of a materially nonlinear structure. The program used in this study is NESSUS (Numerical Evaluation of Stochastic Structure Under Stress), under development at Southwest Research Institute. The cumulative distribution function (CDF) of the radial stress of a thick-walled cylinder under internal pressure is computed and compared with the analytical solution. In addition, sensitivity factors showing the relative importance of the input random variables are calculated. Significant plasticity is present in this problem and has a pronounced effect on the probabilistic results. The random input variables are the material yield stress and internal pressure with Weibull and normal distributions, respectively. The results verify the ability of NESSUS to compute the CDF and sensitivity factors of a materially nonlinear structure. In addition, the ability of the Advanced Mean Value (AMV) procedure to assess the probabilistic behavior of structures which exhibit a highly nonlinear response is shown. Thus, the AMV procedure can be applied with confidence to other structures which exhibit nonlinear behavior.

Modeling and Characterization of the Magnetocaloric Effect in Ni2MnGa Materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nicholson, Don M; Odbadrakh, Khorgolkhuu; Rios, Orlando

2012-01-01

Magnetic shape memory alloys have great promise as magneto-caloric effect refrigerant materials due to their combined magnetic and structural transitions. Computational and experimental research is reported on the Ni2MnGa material system. The magnetic states of this system have been explored using the Wang-Landau statistical approach in conjunction with the Locally Self-consistent Multiple-Scattering (LSMS) method to explore the magnetic states responsible for the magnet-caloric effect in this material. The effects of alloying agents on the transition temperatures of the Ni2MnGa alloy were investigated using differential scanning calorimetry (DSC) and superconducting quantum interference device (SQUID). Neutron scattering experiments were performed to observemore » the structural and magnetic phase transformations at the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory (ORNL) on alloys of Ni-Mn-Ga and Ni-Mn-Ga-Cu-Fe. Data from the observations are discussed in comparison with the computational studies.« less

A comprehensive combined experimental and computational framework for pre-clinical wear simulation of total knee replacements.

PubMed

Abdelgaied, A; Fisher, J; Jennings, L M

2018-02-01

A more robust pre-clinical wear simulation framework is required in order to simulate wider and higher ranges of activities, observed in different patient populations such as younger more active patients. Such a framework will help to understand and address the reported higher failure rates for younger and more active patients (National_Joint_Registry, 2016). The current study has developed and validated a comprehensive combined experimental and computational framework for pre-clinical wear simulation of total knee replacements (TKR). The input mechanical (elastic modulus and Poisson's ratio) and wear parameters of the moderately cross-linked ultra-high molecular weight polyethylene (UHMWPE) bearing material were independently measured from experimental studies under realistic test conditions, similar to the loading conditions found in the total knee replacements. The wear predictions from the computational wear simulation were validated against the direct experimental wear measurements for size 3 Sigma curved total knee replacements (DePuy, UK) in an independent experimental wear simulation study under three different daily activities; walking, deep squat, and stairs ascending kinematic conditions. The measured compressive mechanical properties of the moderately cross-linked UHMWPE material were more than 20% lower than that reported in the literature under tensile test conditions. The pin-on-plate wear coefficient of moderately cross-linked UHMWPE was significantly dependant of the contact stress and the degree of cross-shear at the articulating surfaces. The computational wear predictions for the TKR from the current framework were consistent and in a good agreement with the independent full TKR experimental wear simulation measurements, with 0.94 coefficient of determination of the framework. In addition, the comprehensive combined experimental and computational framework was able to explain the complex experimental wear trends from the three different daily activities investigated. Therefore, such a framework can be adopted as a pre-clinical simulation approach to optimise different designs, materials, as well as patient's specific total knee replacements for a range of activities. Copyright © 2017. Published by Elsevier Ltd.

17 CFR 230.167 - Communications in connection with certain registered offerings of asset-backed securities.

Code of Federal Regulations, 2011 CFR

2011-04-01

... § 230.415, ABS informational and computational material regarding such securities used after the... informational and computational material used in reliance on Securities Act Rule 167 (§ 230.167); and (iv) A...

17 CFR 230.167 - Communications in connection with certain registered offerings of asset-backed securities.

Code of Federal Regulations, 2013 CFR

2013-04-01

... § 230.415, ABS informational and computational material regarding such securities used after the... informational and computational material used in reliance on Securities Act Rule 167 (§ 230.167); and (iv) A...

17 CFR 230.167 - Communications in connection with certain registered offerings of asset-backed securities.

Code of Federal Regulations, 2012 CFR

2012-04-01

... § 230.415, ABS informational and computational material regarding such securities used after the... informational and computational material used in reliance on Securities Act Rule 167 (§ 230.167); and (iv) A...

17 CFR 230.167 - Communications in connection with certain registered offerings of asset-backed securities.

Code of Federal Regulations, 2014 CFR

2014-04-01

... § 230.415, ABS informational and computational material regarding such securities used after the... informational and computational material used in reliance on Securities Act Rule 167 (§ 230.167); and (iv) A...

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

NASA Astrophysics Data System (ADS)

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.

A Further Evaluation of Bridge Roles: Regional and National Organizations for Dissemination of Computer-Oriented Curriculum Materials for Higher Education.

ERIC Educational Resources Information Center

Dank, Joseph R.

Several things must be done before a critical mass of computer-based materials can form a library. Existing materials must be upgraded, and made accessible, flexible and customized for individual users. Their mobility must be increased by reconciling inter-system differences and by providing necessary skills, resources and reward structures.…

Building-In Quality Rather than Assessing Quality Afterwards: A Technological Solution to Ensuring Computational Accuracy in Learning Materials

ERIC Educational Resources Information Center

Dunn, Peter

2008-01-01

Quality encompasses a very broad range of ideas in learning materials, yet the accuracy of the content is often overlooked as a measure of quality. Various aspects of accuracy are briefly considered, and the issue of computational accuracy is then considered further. When learning materials are produced containing the results of mathematical…

Combining density functional theory calculations, supercomputing, and data-driven methods to design new materials (Conference Presentation)

NASA Astrophysics Data System (ADS)

Jain, Anubhav

2017-04-01

Density functional theory (DFT) simulations solve for the electronic structure of materials starting from the Schrödinger equation. Many case studies have now demonstrated that researchers can often use DFT to design new compounds in the computer (e.g., for batteries, catalysts, and hydrogen storage) before synthesis and characterization in the lab. In this talk, I will focus on how DFT calculations can be executed on large supercomputing resources in order to generate very large data sets on new materials for functional applications. First, I will briefly describe the Materials Project, an effort at LBNL that has virtually characterized over 60,000 materials using DFT and has shared the results with over 17,000 registered users. Next, I will talk about how such data can help discover new materials, describing how preliminary computational screening led to the identification and confirmation of a new family of bulk AMX2 thermoelectric compounds with measured zT reaching 0.8. I will outline future plans for how such data-driven methods can be used to better understand the factors that control thermoelectric behavior, e.g., for the rational design of electronic band structures, in ways that are different from conventional approaches.

Computational Studies of Thermodynamics and Kinetics of Metal Oxides in Li-Ion Batteries and Earth's Lower Mantle Materials

NASA Astrophysics Data System (ADS)

Xu, Shenzhen

Metal oxide materials are ubiquitous in nature and in our daily lives. For example, the Earth's mantle layer that makes up about 80% of our Earth's volume is composed of metal oxide materials, the cathode materials in the lithium-ion batteries that provide power for most of our mobile electronic devices are composed of metal oxides, the chemical components of the passivation layers on many kinds of metal materials that protect the metal from further corrosion are metal oxides. This thesis is composed of two major topics about the metal oxide materials in nature. The first topic is about our computational study of the iron chemistry in the Earth's lower mantle metal oxide materials, i.e. the bridgmanite (Fe-bearing MgSiO3 where iron is the substitution impurity element) and the ferropericlase (Fe-bearing MgO where iron is the substitution impurity element). The second topic is about our multiscale modeling works for understanding the nanoscale kinetic and thermodynamic properties of the metal oxide cathode interfaces in Li-ion batteries, including the intrinsic cathode interfaces (intergrowth of multiple types of cathode materials, compositional gradient cathode materials, etc.), the cathode/coating interface systems and the cathode/electrolyte interface systems. This thesis uses models based on density functional theory quantum mechanical calculations to explore the underlying physics behind several types of metal oxide materials existing in the interior of the Earth or used in the applications of lithium-ion batteries. The exploration of this physics can help us better understand the geochemical and seismic properties of our Earth and inspire us to engineer the next generation of electrochemical technologies.

Computational Discovery of Materials Using the Firefly Algorithm

NASA Astrophysics Data System (ADS)

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.

Efficient computation of photonic crystal waveguide modes with dispersive material.

PubMed

Schmidt, Kersten; Kappeler, Roman

2010-03-29

The optimization of PhC waveguides is a key issue for successfully designing PhC devices. Since this design task is computationally expensive, efficient methods are demanded. The available codes for computing photonic bands are also applied to PhC waveguides. They are reliable but not very efficient, which is even more pronounced for dispersive material. We present a method based on higher order finite elements with curved cells, which allows to solve for the band structure taking directly into account the dispersiveness of the materials. This is accomplished by reformulating the wave equations as a linear eigenproblem in the complex wave-vectors k. For this method, we demonstrate the high efficiency for the computation of guided PhC waveguide modes by a convergence analysis.

Alloy Design Workbench-Surface Modeling Package Developed

NASA Technical Reports Server (NTRS)

Abel, Phillip B.; Noebe, Ronald D.; Bozzolo, Guillermo H.; Good, Brian S.; Daugherty, Elaine S.

2003-01-01

NASA Glenn Research Center's Computational Materials Group has integrated a graphical user interface with in-house-developed surface modeling capabilities, with the goal of using computationally efficient atomistic simulations to aid the development of advanced aerospace materials, through the modeling of alloy surfaces, surface alloys, and segregation. The software is also ideal for modeling nanomaterials, since surface and interfacial effects can dominate material behavior and properties at this level. Through the combination of an accurate atomistic surface modeling methodology and an efficient computational engine, it is now possible to directly model these types of surface phenomenon and metallic nanostructures without a supercomputer. Fulfilling a High Operating Temperature Propulsion Components (HOTPC) project level-I milestone, a graphical user interface was created for a suite of quantum approximate atomistic materials modeling Fortran programs developed at Glenn. The resulting "Alloy Design Workbench-Surface Modeling Package" (ADW-SMP) is the combination of proven quantum approximate Bozzolo-Ferrante-Smith (BFS) algorithms (refs. 1 and 2) with a productivity-enhancing graphical front end. Written in the portable, platform independent Java programming language, the graphical user interface calls on extensively tested Fortran programs running in the background for the detailed computational tasks. Designed to run on desktop computers, the package has been deployed on PC, Mac, and SGI computer systems. The graphical user interface integrates two modes of computational materials exploration. One mode uses Monte Carlo simulations to determine lowest energy equilibrium configurations. The second approach is an interactive "what if" comparison of atomic configuration energies, designed to provide real-time insight into the underlying drivers of alloying processes.

High performance computing for advanced modeling and simulation of materials

NASA Astrophysics Data System (ADS)

Wang, Jue; Gao, Fei; Vazquez-Poletti, Jose Luis; Li, Jianjiang

2017-02-01

The First International Workshop on High Performance Computing for Advanced Modeling and Simulation of Materials (HPCMS2015) was held in Austin, Texas, USA, Nov. 18, 2015. HPCMS 2015 was organized by Computer Network Information Center (Chinese Academy of Sciences), University of Michigan, Universidad Complutense de Madrid, University of Science and Technology Beijing, Pittsburgh Supercomputing Center, China Institute of Atomic Energy, and Ames Laboratory.

Using computer simulation to improve high order thinking skills of physics teacher candidate students in Compton effect

NASA Astrophysics Data System (ADS)

Supurwoko; Cari; Sarwanto; Sukarmin; Fauzi, Ahmad; Faradilla, Lisa; Summa Dewi, Tiarasita

2017-11-01

The process of learning and teaching in Physics is often confronted with abstract concepts. It makes difficulty for students to understand and teachers to teach the concept. One of the materials that has an abstract concept is Compton Effect. The purpose of this research is to evaluate computer simulation model on Compton Effect material which is used to improve high thinking ability of Physics teacher candidate students. This research is a case study. The subject is students at physics educations who have attended Modern Physics lectures. Data were obtained through essay test for measuring students’ high-order thinking skills and quisioners for measuring students’ responses. The results obtained indicate that computer simulation model can be used to improve students’ high order thinking skill and can be used to improve students’ responses. With this result it is suggested that the audiences use the simulation media in learning

[INVITED] Computational intelligence for smart laser materials processing

NASA Astrophysics Data System (ADS)

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.

Computerized Presentation of Text: Effects on Children's Reading of Informational Material. Special Issue on Reading Comprehension ? Part II

ERIC Educational Resources Information Center

Kerr, Matthew A.; Symons, Sonya E.

2006-01-01

This study examined whether children's reading rate, comprehension, and recall are affected by computer presentation of text. Participants were 60 grade five students, who each read two expository texts, one in a traditional print format and the other from a computer monitor, which used a common scrolling text interface. After reading each text,…

Proficiency Assessment of Male Volleyball Teams of the 13-15-Year Age Group at Estonian Championships

ERIC Educational Resources Information Center

Stamm, Meelis; Stamm, Raini; Koskel, Sade

2008-01-01

Study aim: Assessment of feasibility of using own computer software "Game" at competitions. Material and methods: The data were collected during Estonian championships in 2006 for male volleyball teams of the 13-15-years age group (n = 8). In all games, the performance of both teams was recorded in parallel with two computers. A total of…

Performance Equivalency between Computer-Based and Traditional Pen-and-Paper Assessment: A Case Study in Clinical Anatomy

ERIC Educational Resources Information Center

Guimarães, Bruno; Ribeiro, José; Cruz, Bernardo; Ferreira, André; Alves, Hélio; Cruz-Correia, Ricardo; Madeira, Maria Dulce; Ferreira, Maria Amélia

2018-01-01

The time, material, and staff-consuming nature of anatomy's traditional pen-and-paper assessment system, the increase in the number of students enrolling in medical schools and the ever-escalating workload of academic staff have made the use of computer-based assessment (CBA) an attractive proposition. To understand the impact of such shift in the…

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Van Stappen, Jeroen, E-mail: Jeroen.Vanstappen@uge

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 behaviormore » 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.« less

Recognizing Materials using Perceptually Inspired Features

PubMed Central

Sharan, Lavanya; Liu, Ce; Rosenholtz, Ruth; Adelson, Edward H.

2013-01-01

Our world consists not only of objects and scenes but also of materials of various kinds. Being able to recognize the materials that surround us (e.g., plastic, glass, concrete) is important for humans as well as for computer vision systems. Unfortunately, materials have received little attention in the visual recognition literature, and very few computer vision systems have been designed specifically to recognize materials. In this paper, we present a system for recognizing material categories from single images. We propose a set of low and mid-level image features that are based on studies of human material recognition, and we combine these features using an SVM classifier. Our system outperforms a state-of-the-art system [Varma and Zisserman, 2009] on a challenging database of real-world material categories [Sharan et al., 2009]. When the performance of our system is compared directly to that of human observers, humans outperform our system quite easily. However, when we account for the local nature of our image features and the surface properties they measure (e.g., color, texture, local shape), our system rivals human performance. We suggest that future progress in material recognition will come from: (1) a deeper understanding of the role of non-local surface properties (e.g., extended highlights, object identity); and (2) efforts to model such non-local surface properties in images. PMID:23914070

In Vitro Investigation of Wear of CAD/CAM Polymeric Materials Against Primary Teeth.

PubMed

Choi, Jae-Won; Song, Eun-Ju; Shin, Jong-Hyun; Jeong, Tae-Sung; Huh, Jung-Bo

2017-12-09

The aim of the study was to evaluate the effects of polymeric computer-aided design/computer-aided manufacturing CAD/CAM materials on antagonistic primary tooth wear. Five CAD/CAM polymeric materials were examined: Vipi Block Monocolor (VBM), Yamahachi polymethylmethacrylate (PMMA) (YAP), Mazic Duro (MZD), Vita Enamic (ENA), and Pekkton (PEK). All of the specimens were tested in a thermomechanical loading machine with the primary canine as the antagonist (50 N, 1.2 × 10⁵ cycles, 1.7 Hz, 5/55 °C). The wear losses of the antagonist tooth and the restorative materials were calculated using reverse modelling software and an electronic scale. VBM and ENA showed significantly higher antagonist tooth wear than PEK ( p < 0.05), but there was no significant difference observed among VBM, YAP, MZD, and ENA ( p > 0.05). PEK showed the largest value in both material volumetric and weight losses. In terms of material volumetric losses, there was no significant difference between all of the groups ( p > 0.05). In terms of material weight losses, PEK was significantly larger than ENA ( p < 0.05), but there was no significant difference between VBM, YAP, MZD, and ENA ( p > 0.05). Volumetric and weight losses of materials showed similar wear behaviour. However, the wear patterns of antagonists and materials were different, especially in PEK.

In Vitro Investigation of Wear of CAD/CAM Polymeric Materials Against Primary Teeth

PubMed Central

Song, Eun-Ju; Shin, Jong-Hyun; Jeong, Tae-Sung; Huh, Jung-Bo

2017-01-01

The aim of the study was to evaluate the effects of polymeric computer-aided design/computer-aided manufacturing CAD/CAM materials on antagonistic primary tooth wear. Five CAD/CAM polymeric materials were examined: Vipi Block Monocolor (VBM), Yamahachi polymethylmethacrylate (PMMA) (YAP), Mazic Duro (MZD), Vita Enamic (ENA), and Pekkton (PEK). All of the specimens were tested in a thermomechanical loading machine with the primary canine as the antagonist (50 N, 1.2 × 105 cycles, 1.7 Hz, 5/55 °C). The wear losses of the antagonist tooth and the restorative materials were calculated using reverse modelling software and an electronic scale. VBM and ENA showed significantly higher antagonist tooth wear than PEK (p < 0.05), but there was no significant difference observed among VBM, YAP, MZD, and ENA (p > 0.05). PEK showed the largest value in both material volumetric and weight losses. In terms of material volumetric losses, there was no significant difference between all of the groups (p > 0.05). In terms of material weight losses, PEK was significantly larger than ENA (p < 0.05), but there was no significant difference between VBM, YAP, MZD, and ENA (p > 0.05). Volumetric and weight losses of materials showed similar wear behaviour. However, the wear patterns of antagonists and materials were different, especially in PEK. PMID:29232849

Computer-Controlled Microwave Drying of Potentially Difficult Organic and Inorganic Soils

DTIC Science & Technology

1990-12-01

materials, fly ash, gypsum rich soils, calcite rich soils, organic clay,, peat, and halloysite rich soils. Because specimen sizes too large to be...measurement Field monitoring equipment User’s manual 19. A3STRACT (Continued). materials, organic clay, fly ash, and calcite rich soils are demonstrated...39 Factors Influencing Dehydration ..................................... 42 PART X: STUDIES OF CALCITE

Summary and Findings of the ARL Dynamic Failure Forum

DTIC Science & Technology

2016-09-29

short beam shear, quasi -static indentation, depth of penetration, and V50 limit velocity. o Experimental technique suggestions for improvement included...art in experimental , theoretical, and computational studies of dynamic failure. The forum also focused on identifying technologies and approaches...Army-specific problems. Experimental exploration of material behavior and an improved ability to parameterize material models is essential to improving

Perspective: Web-based machine learning models for real-time screening of thermoelectric materials properties

NASA Astrophysics Data System (ADS)

Gaultois, Michael W.; Oliynyk, Anton O.; Mar, Arthur; Sparks, Taylor D.; Mulholland, Gregory J.; Meredig, Bryce

2016-05-01

The experimental search for new thermoelectric materials remains largely confined to a limited set of successful chemical and structural families, such as chalcogenides, skutterudites, and Zintl phases. In principle, computational tools such as density functional theory (DFT) offer the possibility of rationally guiding experimental synthesis efforts toward very different chemistries. However, in practice, predicting thermoelectric properties from first principles remains a challenging endeavor [J. Carrete et al., Phys. Rev. X 4, 011019 (2014)], and experimental researchers generally do not directly use computation to drive their own synthesis efforts. To bridge this practical gap between experimental needs and computational tools, we report an open machine learning-based recommendation engine (http://thermoelectrics.citrination.com) for materials researchers that suggests promising new thermoelectric compositions based on pre-screening about 25 000 known materials and also evaluates the feasibility of user-designed compounds. We show this engine can identify interesting chemistries very different from known thermoelectrics. Specifically, we describe the experimental characterization of one example set of compounds derived from our engine, RE12Co5Bi (RE = Gd, Er), which exhibits surprising thermoelectric performance given its unprecedentedly high loading with metallic d and f block elements and warrants further investigation as a new thermoelectric material platform. We show that our engine predicts this family of materials to have low thermal and high electrical conductivities, but modest Seebeck coefficient, all of which are confirmed experimentally. We note that the engine also predicts materials that may simultaneously optimize all three properties entering into zT; we selected RE12Co5Bi for this study due to its interesting chemical composition and known facile synthesis.

Analysis of Computational Models of Shaped Charges for Jet Formation and Penetration

NASA Astrophysics Data System (ADS)

Haefner, Jonah; Ferguson, Jim

2016-11-01

Shaped charges came into use during the Second World War demonstrating the immense penetration power of explosively formed projectiles and since has become a tool used by nearly every nation in the world. Penetration is critically dependent on how the metal liner is collapsed into a jet. The theory of jet formation has been studied in depth since the late 1940s, based on simple models that neglect the strength and compressibility of the metal liner. Although attempts have been made to improve these models, simplifying assumptions limit the understanding of how the material properties affect the jet formation. With a wide range of material and strength models available for simulation, a validation study was necessary to guide code users in choosing models for shaped charge simulations. Using PAGOSA, a finite-volume Eulerian hydrocode designed to model hypervelocity materials and strong shock waves developed by Los Alamos National Laboratory, and experimental data, we investigated the effects of various equations of state and material strength models on jet formation and penetration of a steel target. Comparing PAGOSA simulations against modern experimental data, we analyzed the strengths and weaknesses of available computational models. LA-UR-16-25639 Los Alamos National Laboratory.

Theoretical study of local magnetocrystalline anisotropy of ɛ-Fe2O3

NASA Astrophysics Data System (ADS)

Hirai, Daisuke; Tsuneyuki, Shinji; Gohda, Yoshihiro

2015-03-01

Magnetocrystalline anisotropy (MCA) is positively correlated with corercivity that is one of important magnetic figures of merit for applications such as high-density magnetic recording media, high-frequency electromagnetic wave absorbers, and permanent magnets. In general, MCA is given for an entire phase of a material. In light of materials engineering, however, MCA information at respective atoms in crystals is useful to identify weak parts for possible nucleation cores of magnetic reversal and design the local MCA. Considering these facts, we examined the local MCA of hard magnetic materials on the basis of density functional theory and the second perturbation theory on spin-orbit interaction. We studied the magnetic properties of ɛ-Fe2O3, which shows the largest coercivity among all the metal oxides. Particularly, we tried to elucidate the effect of an oxygen vacancy on the magnetic properties. As a result, we clarified that the vacancy enhances both the magnetic moment and MAE. We acknowledge partial financial support from the Elemental Strategy Initiative Center for Magnetic Materials (ESICMM) under outsourcing project of MEXT. The computation was partly carried out on the K-computer (Grant No. hp120086).

Optimization of thermal protection systems for the space shuttle vehicle. Volume 1: Final report

NASA Technical Reports Server (NTRS)

1972-01-01

A study performed to continue development of computational techniques for the Space Shuttle Thermal Protection System is reported. The resulting computer code was used to perform some additional optimization studies on several TPS configurations. The program was developed in Fortran 4 for the CDC 6400, and it was converted to Fortran 5 to be used for the Univac 1108. The computational methodology is developed in modular fashion to facilitate changes and updating of the techniques and to allow overlaying the computer code to fit into approximately 131,000 octal words of core storage. The program logic involves subroutines which handle input and output of information between computer and user, thermodynamic stress, dynamic, and weight/estimate analyses of a variety of panel configurations. These include metallic, ablative, RSI (with and without an underlying phase change material), and a thermodynamic analysis only of carbon-carbon systems applied to the leading edge and flat cover panels. Two different thermodynamic analyses are used. The first is a two-dimensional, explicit precedure with variable time steps which is used to describe the behavior of metallic and carbon-carbon leading edges. The second is a one-dimensional implicity technique used to predict temperature in the charring ablator and the noncharring RSI. The latter analysis is performed simply by suppressing the chemical reactions and pyrolysis of the TPS material.

Including crystal structure attributes in machine learning models of formation energies via Voronoi tessellations

NASA Astrophysics Data System (ADS)

Ward, Logan; Liu, Ruoqian; Krishna, Amar; Hegde, Vinay I.; Agrawal, Ankit; Choudhary, Alok; Wolverton, Chris

2017-07-01

While high-throughput density functional theory (DFT) has become a prevalent tool for materials discovery, it is limited by the relatively large computational cost. In this paper, we explore using DFT data from high-throughput calculations to create faster, surrogate models with machine learning (ML) that can be used to guide new searches. Our method works by using decision tree models to map DFT-calculated formation enthalpies to a set of attributes consisting of two distinct types: (i) composition-dependent attributes of elemental properties (as have been used in previous ML models of DFT formation energies), combined with (ii) attributes derived from the Voronoi tessellation of the compound's crystal structure. The ML models created using this method have half the cross-validation error and similar training and evaluation speeds to models created with the Coulomb matrix and partial radial distribution function methods. For a dataset of 435 000 formation energies taken from the Open Quantum Materials Database (OQMD), our model achieves a mean absolute error of 80 meV/atom in cross validation, which is lower than the approximate error between DFT-computed and experimentally measured formation enthalpies and below 15% of the mean absolute deviation of the training set. We also demonstrate that our method can accurately estimate the formation energy of materials outside of the training set and be used to identify materials with especially large formation enthalpies. We propose that our models can be used to accelerate the discovery of new materials by identifying the most promising materials to study with DFT at little additional computational cost.

Application of pulsed multi-ion irradiations in radiation damage research: A stochastic cluster dynamics simulation study

NASA Astrophysics Data System (ADS)

Hoang, Tuan L.; Nazarov, Roman; Kang, Changwoo; Fan, Jiangyuan

2018-07-01

Under the multi-ion irradiation conditions present in accelerated material-testing facilities or fission/fusion nuclear reactors, the combined effects of atomic displacements with radiation products may induce complex synergies in the structural materials. However, limited access to multi-ion irradiation facilities and the lack of computational models capable of simulating the evolution of complex defects and their synergies make it difficult to understand the actual physical processes taking place in the materials under these extreme conditions. In this paper, we propose the application of pulsed single/dual-beam irradiation as replacements for the expensive steady triple-beam irradiation to study radiation damages in materials under multi-ion irradiation.

Measurement and analysis of critical crack tip processes during fatigue crack growth

NASA Technical Reports Server (NTRS)

Davidson, D. L.; Hudak, S. J.; Dexter, R. J.

1985-01-01

The mechanics of fatigue crack growth under constant-amplitudes and variable-amplitude loading were examined. Critical loading histories involving relatively simple overload and overload/underload cycles were studied to provide a basic understanding of the underlying physical processes controlling crack growth. The material used for this study was 7091-T7E69, a powder metallurgy aluminum alloy. Local crack-tip parameters were measured at various times before, during, and after the overloads, these include crack-tip opening loads and displacements, and crack-tip strain fields. The latter were useed, in combination with the materials cyclic and monotonic stress-strain properties, to compute crack-tip residual stresses. The experimental results are also compared with analytical predictions obtained using the FAST-2 computer code. The sensitivity of the analytical model to constant-amplitude fatigue crack growth rate properties and to through-thickness constrain are studied.

Silicon material task. Part 3: Low-cost silicon solar array project

NASA Technical Reports Server (NTRS)

Roques, R. A.; Coldwell, D. M.

1977-01-01

The feasibility of a process for carbon reduction of low impurity silica in a plasma heat source was investigated to produce low-cost solar-grade silicon. Theoretical aspects of the reaction chemistry were studied with the aid of a computer program using iterative free energy minimization. These calculations indicate a threshold temperature exists at 2400 K below which no silicon is formed. The computer simulation technique of molecular dynamics was used to study the quenching of product species.

Algorithms Bridging Quantum Computation and Chemistry

NASA Astrophysics Data System (ADS)

McClean, Jarrod Ryan

The design of new materials and chemicals derived entirely from computation has long been a goal of computational chemistry, and the governing equation whose solution would permit this dream is known. Unfortunately, the exact solution to this equation has been far too expensive and clever approximations fail in critical situations. Quantum computers offer a novel solution to this problem. In this work, we develop not only new algorithms to use quantum computers to study hard problems in chemistry, but also explore how such algorithms can help us to better understand and improve our traditional approaches. In particular, we first introduce a new method, the variational quantum eigensolver, which is designed to maximally utilize the quantum resources available in a device to solve chemical problems. We apply this method in a real quantum photonic device in the lab to study the dissociation of the helium hydride (HeH+) molecule. We also enhance this methodology with architecture specific optimizations on ion trap computers and show how linear-scaling techniques from traditional quantum chemistry can be used to improve the outlook of similar algorithms on quantum computers. We then show how studying quantum algorithms such as these can be used to understand and enhance the development of classical algorithms. In particular we use a tool from adiabatic quantum computation, Feynman's Clock, to develop a new discrete time variational principle and further establish a connection between real-time quantum dynamics and ground state eigenvalue problems. We use these tools to develop two novel parallel-in-time quantum algorithms that outperform competitive algorithms as well as offer new insights into the connection between the fermion sign problem of ground states and the dynamical sign problem of quantum dynamics. Finally we use insights gained in the study of quantum circuits to explore a general notion of sparsity in many-body quantum systems. In particular we use developments from the field of compressed sensing to find compact representations of ground states. As an application we study electronic systems and find solutions dramatically more compact than traditional configuration interaction expansions, offering hope to extend this methodology to challenging systems in chemical and material design.

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

PubMed

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.

Use of World Wide Web server and browser software to support a first-year medical physiology course.

PubMed

Davis, M J; Wythe, J; Rozum, J S; Gore, R W

1997-06-01

We describe the use of a World Wide Web (Web) server to support a team-taught physiology course for first-year medical students. Our objectives were to reduce the number of formal lecture hours and enhance student enthusiasm by using more multimedia materials and creating opportunities for interactive learning. On-line course materials, consisting of administrative documents, lecture notes, animations, digital movies, practice tests, and grade reports, were placed on a departmental computer with an Internet connection. Students used Web browsers to access on-line materials from a variety of computing platforms on campus, at home, and at remote sites. To assess use of the materials and their effectiveness, we analyzed 1) log files from the server, and 2) the results of a written course evaluation completed by all students. Lecture notes and practice tests were the most-used documents. The students' evaluations indicated that computer use in class made the lecture material more interesting, while the on-line documents helped reinforce lecture materials and the textbook. We conclude that the effectiveness of on-line materials depends on several different factors, including 1) the number of instructors that provide materials; 2) the quantity of other materials handed out; 3) the degree to which computer use is demonstrated in class and integrated into lectures; and 4) the ease with which students can access the materials. Finally, we propose that additional implementation of Internet-based resources beyond what we have described would further enhance a physiology course for first-year medical students.

Thermal energy storage flight experiments

NASA Technical Reports Server (NTRS)

Namkoong, D.

1989-01-01

Consideration is given to the development of an experimental program to study heat transfer, energy storage, fluid movement, and void location under microgravity. Plans for experimental flight packages containing Thermal Energy Storage (TES) material applicable for advanced solar heat receivers are discussed. Candidate materials for TES include fluoride salts, salt eutectics, silicides, and metals. The development of a three-dimensional computer program to describe TES material behavior undergoing melting and freezing under microgravity is also discussed. The TES experiment concept and plans for ground and flight tests are outlined.

Computational Materials: Modeling and Simulation of Nanostructured Materials and Systems

NASA Technical Reports Server (NTRS)

Gates, Thomas S.; Hinkley, Jeffrey A.

2003-01-01

The paper provides details on the structure and implementation of the Computational Materials program at the NASA Langley Research Center. Examples are given that illustrate the suggested approaches to predicting the behavior and influencing the design of nanostructured materials such as high-performance polymers, composites, and nanotube-reinforced polymers. Primary simulation and measurement methods applicable to multi-scale modeling are outlined. Key challenges including verification and validation of models are highlighted and discussed within the context of NASA's broad mission objectives.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Glazoff, Michael Vasily

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 criticalmore » 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 (at low T) and crystallographic slip (higher T’s). For that goal, a description of the advanced plasticity model is outlined featuring the non-associated flow rule in hcp materials including Zr. The 3rd part describes the kinetic theory of oxidation of the several materials considered to be perspective coating materials for Zr alloys: SiC and ZrSiO 4. In the 4th part novel and advanced projectional algorithms for defect identification in zircaloy coatings are described. In so doing, the author capitalized on some 12 years of his applied industrial research in this area. Our conclusions and recommendations are presented in the 5th part of this work, along with the list of used literature and the scripts for atomistic, thermodynamic, kinetic, and morphological computations.« less

Teacher Perceptions of the Integration of Laptop Computers in Their High School Biology Classrooms

NASA Astrophysics Data System (ADS)

Gundy, Morag S.

2011-12-01

Studies indicate that teachers, and in particular science teachers in the senior high school grades, do not integrate laptop computers into their instruction to the extent anticipated by researchers. This technology has not spread easily to other teachers even with improved access to hardware and software, increased support, and a paradigm shift from teacher-centred to student-centred education. Although a number of studies have focused on the issues and problems related to the integration of laptops in classroom instruction, these studies, largely quantitative in nature, have tended to bypass the role teachers play in integrating laptop computers into their instruction. This thesis documents and describes the role of Ontario high school science teachers in the integration of laptop computers in the classroom. Ten teachers who have successfully integrated laptop computers into their biology courses participated in this descriptive study. Their perceptions of implementing laptops into their biology courses, key factors about the implementation process, and how the implementation was accomplished are examined. The study also identifies the conditions which they feel would allow this innovation to be implemented by other teachers. Key findings of the study indicate that teachers must initiate, implement and sustain an emergent and still evolving innovation; teacher perceptions change and continue to change with increased experience using laptops in the science classroom; changes in teaching approaches are significant as a result of the introduction of laptop technology; and, the teachers considered the acquisition and use of new teaching materials to be an important aspect of integrating laptop computers into instruction. Ongoing challenges for appropriate professional development, sharing of knowledge, skills and teaching materials are identified. The study provides a body of practical knowledge for biology teachers who are considering the integration of laptops into their instruction. The results are of interest to science teachers, those whose decisions affect the meaningful integration of technology in science education, those researching the teaching of science in secondary schools and those who prepare science graduates to teach at this level. Key Words: innovation, laptop, computer, biology, science, secondary, implementation, perceptions, instruction, professional development, qualitative, descriptive.

Computer-Assisted Instruction in the Context of the Advanced Instructional System. Part II. Materials Development Procedures and System Evaluation.

DTIC Science & Technology

1980-03-01

authoring system which would provide a basis for the cost effective production of computer-assisted irstruction (CAI) materials, It addresses the definition...RESULTS- - ------------------- 58 CAI Materials Development Times - - - 5J CAI Module Instructional Effectiveness -------- -- 59 First-Pass Module...CONCLUSIONS AND RECOMMENDATIONS ------ --- -- -- 70 Effectiveness of the Authoring System and Suggestions for Further Development - ----- --- -- --- 70

Computational design of soft materials for the capture of Cs-137 in contaminated environments: From 2D covalent cucurbituril networks to 3D supramolecular materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pichierri, Fabio, E-mail: fabio@che.tohoku.ac.jp

Using computational quantum chemistry methods we design novel 2D and 3D soft materials made of cucurbituril macrocycles covalently connected with each other via rigid linkers. Such covalent cucurbituril networks might be useful for the capture of radioactive Cs-137 (present as Cs{sup +}) in the contaminated environment.

The control of float zone interfaces by the use of selected boundary conditions

NASA Technical Reports Server (NTRS)

Foster, L. M.; Mcintosh, J.

1983-01-01

The main goal of the float zone crystal growth project of NASA's Materials Processing in Space Program is to thoroughly understand the molten zone/freezing crystal system and all the mechanisms that govern this system. The surface boundary conditions required to give flat float zone solid melt interfaces were studied and computed. The results provide float zone furnace designers with better methods for controlling solid melt interface shapes and for computing thermal profiles and gradients. Documentation and a user's guide were provided for the computer software.

Molecular simulations for energy, environmental and pharmaceutical applications of nanoporous materials: from zeolites, metal-organic frameworks to protein crystals.

PubMed

Jiang, Jianwen; Babarao, Ravichandar; Hu, Zhongqiao

2011-07-01

Nanoporous materials have widespread applications in chemical industry, but the pathway from laboratory synthesis and testing to practical utilization of nanoporous materials is substantially challenging and requires fundamental understanding from the bottom up. With ever-growing computational resources, molecular simulations have become an indispensable tool for material characterization, screening and design. This tutorial review summarizes the recent simulation studies in zeolites, metal-organic frameworks and protein crystals, and provides a molecular overview for energy, environmental and pharmaceutical applications of nanoporous materials with increasing degree of complexity in building blocks. It is demonstrated that molecular-level studies can bridge the gap between physical and engineering sciences, unravel microscopic insights that are otherwise experimentally inaccessible, and assist in the rational design of new materials. The review is concluded with major challenges in future simulation exploration of novel nanoporous materials for emerging applications.

Teaching Materials and Methods.

ERIC Educational Resources Information Center

Physiologist, 1982

1982-01-01

Twelve abstracts of papers presented at the 33rd Annual Fall Meeting of the American Physiological Society are listed, focusing on teaching materials/methods. Topics, among others, include trends in physiology laboratory programs, cardiovascular system model, cardiovascular computer simulation with didactic feedback, and computer generated figures…

Effectiveness of Disinfectants on Antimicrobial and Physical Properties of Dental Impression Materials.

PubMed

Demajo, Jean Karl; Cassar, Valter; Farrugia, Cher; Millan-Sango, David; Sammut, Charles; Valdramidis, Vasilis; Camilleri, Josette

2016-01-01

The aim of this study was to assess the antimicrobial activity of chemical disinfectants on alginate and silicone impression materials. The effect of chemical disinfectants on the dimensional stability of the impression materials was also assessed. For the microbiologic assessment, impressions of the maxillary arch were taken from 14 participants, 7 using alginate and 7 using an addition silicone. The impressions were divided into three sections. Each section was subjected to spraying with MD 520 or Minuten or no disinfection (control), respectively. Antimicrobial action of the chemical disinfectants was assessed by measuring microbial counts in trypticase soy agar (TSA) media and expressing the results in colony-forming units/cm2. The surface area of the dental impressions was calculated by scanning a stone cast using computer-aided design/computer-assisted manufacture and analyzing the data using a custom computer program. The dimensional stability of the impression materials after immersion in disinfectants was assessed by measuring the linear displacement of horizontally restrained materials using a traveling microscope. The percent change in length over 3 hours was thus determined. Alginate exhibited a higher microbial count than silicone. MD 520 eliminated all microbes as opposed to Minuten. The bacterial growth after Minuten disinfection was almost twice as much for alginate than for addition silicone impressions. The chemical disinfectants affected the alginate dimensional stability. Minuten reduced the shrinkage sustained by alginate during the first hour of storage. Alginate harbors three times more microorganisms than silicone impression material. Chemical disinfection by glutaraldehyde-based disinfectant was effective in eliminating all microbial forms for both alginate and silicone without modifying the dimensional stability. Alcohol-based disinfectants, however, reduced the alginate shrinkage during the first 90 minutes of setting. The current studies also propose another method to report the surface area based on accurate estimation by 3D image analysis.

Spiral computed tomography assessment of the efficacy of different rotary versus hand retreatment system.

PubMed

Mittal, Neelam; Jain, Jyoti

2014-01-01

The purpose of this study was to evaluate the efficacy of nickel-titanium rotary retreatment systems versus stainless steel hand retreatment system with or without solvent for gutta-percha removal during retreatment. Sixty extracted human mandibular molar teeth with single canal in a distal root was prepared with ProTaper rotary nickel-titanium files and obturated with gutta-percha and sealer. The teeth were randomly divided into six groups of 10 specimens in each groups. The volume of filling material before and after retreatment were evaluated in cm(3) using the computed tomography (CT) scanner proprietary software. Maximum amount of filling material removed during retreatment with ProTaper retreatment system with solvent and minimum with hand retreatment system with solvent. None of the technique was 100% effective in removing the filling materials, but the ProTaper retreatment system with solvent was better.

Cardiovascular Computed Tomography Phantom Fabrication and Characterization through the Tailored Properties of Polymeric Composites and Cellular Foams

NASA Astrophysics Data System (ADS)

Hoy, Carlton F. O.

The overall objective of this thesis was to control the fabrication technique and relevant material properties for phantom devices designated for computed tomography (CT) scanning. Fabrication techniques using polymeric composites and foams were detailed together with parametric studies outlining the fundamentals behind the changes in material properties which affect the characteristic CT number. The composites fabricated used polyvinylidene fluoride (PVDF), thermoplastic polyurethane (TPU) and polyethylene (PE) with hydroxylapatite (hA) as additive with different composites made by means of different weight percentages of additive. Polymeric foams were fabricated through a batch foaming technique with the heating time controlled to create different levels of foams. Finally, the effect of fabricated phantoms under varied scanning media was assessed to determine whether self-made phantoms can be scanned accurately under non-water or rigid environments allowing for the future development of complex shaped or fragile material types.

Two-Dimensional Finite Element Ablative Thermal Response Analysis of an Arcjet Stagnation Test

NASA Technical Reports Server (NTRS)

Dec, John A.; Laub, Bernard; Braun, Robert D.

2011-01-01

The finite element ablation and thermal response (FEAtR, hence forth called FEAR) design and analysis program simulates the one, two, or three-dimensional ablation, internal heat conduction, thermal decomposition, and pyrolysis gas flow of thermal protection system materials. As part of a code validation study, two-dimensional axisymmetric results from FEAR are compared to thermal response data obtained from an arc-jet stagnation test in this paper. The results from FEAR are also compared to the two-dimensional axisymmetric computations from the two-dimensional implicit thermal response and ablation program under the same arcjet conditions. The ablating material being used in this arcjet test is phenolic impregnated carbon ablator with an LI-2200 insulator as backup material. The test is performed at the NASA, Ames Research Center Interaction Heating Facility. Spatially distributed computational fluid dynamics solutions for the flow field around the test article are used for the surface boundary conditions.

Typification of cider brandy on the basis of cider used in its manufacture.

PubMed

Rodríguez Madrera, Roberto; Mangas Alonso, Juan J

2005-04-20

A study of typification of cider brandies on the basis of the origin of the raw material used in their manufacture was conducted using chemometric techniques (principal component analysis, linear discriminant analysis, and Bayesian analysis) together with their composition in volatile compounds, as analyzed by gas chromatography with flame ionization to detect the major volatiles and by mass spectrometric to detect the minor ones. Significant principal components computed by a double cross-validation procedure allowed the structure of the database to be visualized as a function of the raw material, that is, cider made from fresh apple juice versus cider made from apple juice concentrate. Feasible and robust discriminant rules were computed and validated by a cross-validation procedure that allowed the authors to classify fresh and concentrate cider brandies, obtaining classification hits of >92%. The most discriminating variables for typifying cider brandies according to their raw material were 1-butanol and ethyl hexanoate.

Mechanism of chromium poisoning the conventional cathode material for solid oxide fuel cells

NASA Astrophysics Data System (ADS)

Zhang, Xiaoqiang; Yu, Guangsen; Zeng, Shumao; Parbey, Joseph; Xiao, Shuhao; Li, Baihai; Li, Tingshuai; Andersson, Martin

2018-03-01

Chromium poisoning the La0.875Sr0.125MnO3 (LSM) cathode for solid oxide fuel cells is a critical issue that can strongly affect the stability. In this study, we evaluate the temperature distribution in a SOFC based on a 3D model and then combine conductivity test and material computation to reveal the effects of chromium in SUS430 stainless steels on LSM conductivities. The starch concentration in LSM pellets and the applied pressure on the contact with interconnect materials show close relationships with the chromium poisoning behavior. The density functional theory (DFT) computing results indicate that chromium atoms preferably adsorb on the MnO2-terminated and La (Sr)-O-terminated (001) surfaces. The resulting conclusions are expected to deeply understand mechanism of chromium deactivating conventional cathodes at some typical operational conditions, and offer crucial information to optimize the structure to avoid the poisoning effect.

Computed tomography of radioactive objects and materials

NASA Astrophysics Data System (ADS)

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

1990-12-01

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 Uraniun: 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.

Adaptive scapula bone remodeling computational simulation: Relevance to regenerative medicine

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sharma, Gulshan B., E-mail: gbsharma@ucalgary.ca; University of Pittsburgh, Swanson School of Engineering, Department of Bioengineering, Pittsburgh, Pennsylvania 15213; University of Calgary, Schulich School of Engineering, Department of Mechanical and Manufacturing Engineering, Calgary, Alberta T2N 1N4

Shoulder arthroplasty success has been attributed to many factors including, bone quality, soft tissue balancing, surgeon experience, and implant design. Improved long-term success is primarily limited by glenoid implant loosening. Prosthesis design examines materials and shape and determines whether the design should withstand a lifetime of use. Finite element (FE) analyses have been extensively used to study stresses and strains produced in implants and bone. However, these static analyses only measure a moment in time and not the adaptive response to the altered environment produced by the therapeutic intervention. Computational analyses that integrate remodeling rules predict how bone will respondmore » over time. Recent work has shown that subject-specific two- and three dimensional adaptive bone remodeling models are feasible and valid. Feasibility and validation were achieved computationally, simulating bone remodeling using an intact human scapula, initially resetting the scapular bone material properties to be uniform, numerically simulating sequential loading, and comparing the bone remodeling simulation results to the actual scapula’s material properties. Three-dimensional scapula FE bone model was created using volumetric computed tomography images. Muscle and joint load and boundary conditions were applied based on values reported in the literature. Internal bone remodeling was based on element strain-energy density. Initially, all bone elements were assigned a homogeneous density. All loads were applied for 10 iterations. After every iteration, each bone element’s remodeling stimulus was compared to its corresponding reference stimulus and its material properties modified. The simulation achieved convergence. At the end of the simulation the predicted and actual specimen bone apparent density were plotted and compared. Location of high and low predicted bone density was comparable to the actual specimen. High predicted bone density was greater than actual specimen. Low predicted bone density was lower than actual specimen. Differences were probably due to applied muscle and joint reaction loads, boundary conditions, and values of constants used. Work is underway to study this. Nonetheless, the results demonstrate three dimensional bone remodeling simulation validity and potential. Such adaptive predictions take physiological bone remodeling simulations one step closer to reality. Computational analyses are needed that integrate biological remodeling rules and predict how bone will respond over time. We expect the combination of computational static stress analyses together with adaptive bone remodeling simulations to become effective tools for regenerative medicine research.« less

Adaptive scapula bone remodeling computational simulation: Relevance to regenerative medicine

NASA Astrophysics Data System (ADS)

Sharma, Gulshan B.; Robertson, Douglas D.

2013-07-01

Shoulder arthroplasty success has been attributed to many factors including, bone quality, soft tissue balancing, surgeon experience, and implant design. Improved long-term success is primarily limited by glenoid implant loosening. Prosthesis design examines materials and shape and determines whether the design should withstand a lifetime of use. Finite element (FE) analyses have been extensively used to study stresses and strains produced in implants and bone. However, these static analyses only measure a moment in time and not the adaptive response to the altered environment produced by the therapeutic intervention. Computational analyses that integrate remodeling rules predict how bone will respond over time. Recent work has shown that subject-specific two- and three dimensional adaptive bone remodeling models are feasible and valid. Feasibility and validation were achieved computationally, simulating bone remodeling using an intact human scapula, initially resetting the scapular bone material properties to be uniform, numerically simulating sequential loading, and comparing the bone remodeling simulation results to the actual scapula's material properties. Three-dimensional scapula FE bone model was created using volumetric computed tomography images. Muscle and joint load and boundary conditions were applied based on values reported in the literature. Internal bone remodeling was based on element strain-energy density. Initially, all bone elements were assigned a homogeneous density. All loads were applied for 10 iterations. After every iteration, each bone element's remodeling stimulus was compared to its corresponding reference stimulus and its material properties modified. The simulation achieved convergence. At the end of the simulation the predicted and actual specimen bone apparent density were plotted and compared. Location of high and low predicted bone density was comparable to the actual specimen. High predicted bone density was greater than actual specimen. Low predicted bone density was lower than actual specimen. Differences were probably due to applied muscle and joint reaction loads, boundary conditions, and values of constants used. Work is underway to study this. Nonetheless, the results demonstrate three dimensional bone remodeling simulation validity and potential. Such adaptive predictions take physiological bone remodeling simulations one step closer to reality. Computational analyses are needed that integrate biological remodeling rules and predict how bone will respond over time. We expect the combination of computational static stress analyses together with adaptive bone remodeling simulations to become effective tools for regenerative medicine research.

Making Ceramic/Polymer Parts By Extrusion Stereolithography

NASA Technical Reports Server (NTRS)

Stuffle, Kevin; Mulligan, A.; Creegan, P.; Boulton, J. M.; Lombardi, J. L.; Calvert, P. D.

1996-01-01

Extrusion stereolithography developmental method of computer-controlled manufacturing of objects out of ceramic/polymer composite materials. Computer-aided design/computer-aided manufacturing (CAD/CAM) software used to create image of desired part and translate image into motion commands for combination of mechanisms moving resin dispenser. Extrusion performed in coordination with motion of dispenser so buildup of extruded material takes on size and shape of desired part. Part thermally cured after deposition.

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

NASA Technical Reports Server (NTRS)

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.

Modeling Materials: Design for Planetary Entry, Electric Aircraft, and Beyond

NASA Technical Reports Server (NTRS)

Thompson, Alexander; Lawson, John W.

2014-01-01

NASA missions push the limits of what is possible. The development of high-performance materials must keep pace with the agency's demanding, cutting-edge applications. Researchers at NASA's Ames Research Center are performing multiscale computational modeling to accelerate development times and further the design of next-generation aerospace materials. Multiscale modeling combines several computationally intensive techniques ranging from the atomic level to the macroscale, passing output from one level as input to the next level. These methods are applicable to a wide variety of materials systems. For example: (a) Ultra-high-temperature ceramics for hypersonic aircraft-we utilized the full range of multiscale modeling to characterize thermal protection materials for faster, safer air- and spacecraft, (b) Planetary entry heat shields for space vehicles-we computed thermal and mechanical properties of ablative composites by combining several methods, from atomistic simulations to macroscale computations, (c) Advanced batteries for electric aircraft-we performed large-scale molecular dynamics simulations of advanced electrolytes for ultra-high-energy capacity batteries to enable long-distance electric aircraft service; and (d) Shape-memory alloys for high-efficiency aircraft-we used high-fidelity electronic structure calculations to determine phase diagrams in shape-memory transformations. Advances in high-performance computing have been critical to the development of multiscale materials modeling. We used nearly one million processor hours on NASA's Pleiades supercomputer to characterize electrolytes with a fidelity that would be otherwise impossible. For this and other projects, Pleiades enables us to push the physics and accuracy of our calculations to new levels.

A Combined Experimental and Computational Study on Selected Physical Properties of Aminosilicones

DOE Office of Scientific and Technical Information (OSTI.GOV)

Perry, RJ; Genovese, SE; Farnum, RL

2014-01-29

A number of physical properties of aminosilicones have been determined experimentally and predicted computationally. It was found that COSMO-RS predicted the densities of the materials under study to within about 4% of the experimentally determined values. Vapor pressure measurements were performed, and all of the aminosilicones of interest were found to be significantly less volatile than the benchmark MEA material. COSMO-RS was reasonably accurate for predicting the vapor pressures for aminosilicones that were thermally stable. The heat capacities of all aminosilicones tested were between 2.0 and 2.3 J/(g.degrees C); again substantially lower than a benchmark 30% aqueous MEA solution. Surfacemore » energies for the aminosilicones were found to be 23.3-28.3 dyne/cm and were accurately predicted using the parachor method.« less

Exact Dispersion Study of an Asymmetric Thin Planar Slab Dielectric Waveguide without Computing {d^2}β/{d{k^2}} Numerically

NASA Astrophysics Data System (ADS)

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.

Statistical Inference for Porous Materials using Persistent Homology.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Moon, Chul; Heath, Jason E.; Mitchell, Scott A.

2017-12-01

We propose a porous materials analysis pipeline using persistent homology. We rst compute persistent homology of binarized 3D images of sampled material subvolumes. For each image we compute sets of homology intervals, which are represented as summary graphics called persistence diagrams. We convert persistence diagrams into image vectors in order to analyze the similarity of the homology of the material images using the mature tools for image analysis. Each image is treated as a vector and we compute its principal components to extract features. We t a statistical model using the loadings of principal components to estimate material porosity, permeability,more » anisotropy, and tortuosity. We also propose an adaptive version of the structural similarity index (SSIM), a similarity metric for images, as a measure to determine the statistical representative elementary volumes (sREV) for persistence homology. Thus we provide a capability for making a statistical inference of the uid ow and transport properties of porous materials based on their geometry and connectivity.« less

Computer-aided discovery of a metal-organic framework with superior oxygen uptake.

PubMed

Moghadam, Peyman Z; Islamoglu, Timur; Goswami, Subhadip; Exley, Jason; Fantham, Marcus; Kaminski, Clemens F; Snurr, Randall Q; Farha, Omar K; Fairen-Jimenez, David

2018-04-11

Current advances in materials science have resulted in the rapid emergence of thousands of functional adsorbent materials in recent years. This clearly creates multiple opportunities for their potential application, but it also creates the following challenge: how does one identify the most promising structures, among the thousands of possibilities, for a particular application? Here, we present a case of computer-aided material discovery, in which we complete the full cycle from computational screening of metal-organic framework materials for oxygen storage, to identification, synthesis and measurement of oxygen adsorption in the top-ranked structure. We introduce an interactive visualization concept to analyze over 1000 unique structure-property plots in five dimensions and delimit the relationships between structural properties and oxygen adsorption performance at different pressures for 2932 already-synthesized structures. We also report a world-record holding material for oxygen storage, UMCM-152, which delivers 22.5% more oxygen than the best known material to date, to the best of our knowledge.

Melting of Simple Solids and the Elementary Excitations of the Communal Entropy

NASA Astrophysics Data System (ADS)

Bongiorno, Angelo

2010-03-01

The melting phase transition of simple solids is addressed through the use of atomistic computer simulations. Three transition metals (Ni, Au, and Pt) and a semiconductor (Si) are considered in this study. Iso-enthalpic molecular dynamics simulations are used to compute caloric curves across the solid-to-liquid phase transition of a periodic crystalline system, to construct the free energy function of the solid and liquid phases, and thus to derive the thermodynamical limit of the melting point, latent heat and entropy of fusion of the material. The computational strategy used in this study yields accurate estimates of melting parameters, it consents to determine the superheating and supercooling temperature limits, and it gives access to the atomistic mechanisms mediating the melting process. In particular, it is found that the melting phase transition in simple solids is driven by exchange steps involving a few atoms and preserving the crystalline structure. These self-diffusion phenomena correspond to the elementary excitations of the communal entropy and, as their rate depends on the local material cohesivity, they mediate both the homogeneous and non-homogeneous melting process in simple solids.

Computer predictions on Rh-based double perovskites with unusual electronic and magnetic properties

NASA Astrophysics Data System (ADS)

Halder, Anita; Nafday, Dhani; Sanyal, Prabuddha; Saha-Dasgupta, Tanusri

2018-03-01

In search for new magnetic materials, we make computer prediction of structural, electronic and magnetic properties of yet-to-be synthesized Rh-based double perovskite compounds, Sr(Ca)2BRhO6 (B=Cr, Mn, Fe). We use combination of evolutionary algorithm, density functional theory, and statistical-mechanical tool for this purpose. We find that the unusual valence of Rh5+ may be stabilized in these compounds through formation of oxygen ligand hole. Interestingly, while the Cr-Rh and Mn-Rh compounds are predicted to be ferromagnetic half-metals, the Fe-Rh compounds are found to be rare examples of antiferromagnetic and metallic transition-metal oxide with three-dimensional electronic structure. The computed magnetic transition temperatures of the predicted compounds, obtained from finite temperature Monte Carlo study of the first principles-derived model Hamiltonian, are found to be reasonably high. The prediction of favorable growth condition of the compounds, reported in our study, obtained through extensive thermodynamic analysis should be useful for future synthesize of this interesting class of materials with intriguing properties.

High-throughput search for caloric materials: the CaloriCool approach

NASA Astrophysics Data System (ADS)

Zarkevich, N. A.; Johnson, D. D.; Pecharsky, V. K.

2018-01-01

The high-throughput search paradigm adopted by the newly established caloric materials consortium—CaloriCool®—with the goal to substantially accelerate discovery and design of novel caloric materials is briefly discussed. We begin with describing material selection criteria based on known properties, which are then followed by heuristic fast estimates, ab initio calculations, all of which has been implemented in a set of automated computational tools and measurements. We also demonstrate how theoretical and computational methods serve as a guide for experimental efforts by considering a representative example from the field of magnetocaloric materials.

High-throughput search for caloric materials: the CaloriCool approach

DOE PAGES

Zarkevich, Nikolai A.; Johnson, Duane D.; Pecharsky, V. K.

2017-12-13

The high-throughput search paradigm adopted by the newly established caloric materials consortium—CaloriCool ®—with the goal to substantially accelerate discovery and design of novel caloric materials is briefly discussed. Here, we begin with describing material selection criteria based on known properties, which are then followed by heuristic fast estimates, ab initio calculations, all of which has been implemented in a set of automated computational tools and measurements. We also demonstrate how theoretical and computational methods serve as a guide for experimental efforts by considering a representative example from the field of magnetocaloric materials.

Design and analysis of a novel latch system implementing fiber-reinforced composite materials

NASA Astrophysics Data System (ADS)

Guevara Arreola, Francisco Javier

The use of fiber-reinforced composite materials have increased in the last four decades in high technology applications due to their exceptional mechanical properties and low weight. In the automotive industry carbon fiber have become popular exclusively in luxury cars because of its high cost. However, Carbon-glass hybrid composites offer an effective alternative to designers to implement fiber-reinforced composites into several conventional applications without a considerable price increase maintaining most of their mechanical properties. A door latch system is a complex mechanism that is under high loading conditions during car accidents such as side impacts and rollovers. Therefore, the Department of Transportation in The United States developed a series of tests that every door latch system comply in order to be installed in a vehicle. The implementation of fiber-reinforced composite materials in a door latch system was studied by analyzing the material behavior during the FMVSS No. 206 transverse test using computational efforts and experimental testing. Firstly, a computational model of the current forkbolt and detent structure was developed. Several efforts were conducted in order to create an effective and time efficient model. Two simplified models were implemented with two different contact interaction approaches. 9 composite materials were studied in forkbolt and 5 in detent including woven carbon fiber, unidirectional carbon fiber, woven carbon-glass fiber hybrid composites and unidirectional carbon-glass fiber hybrid composites. The computational model results showed that woven fiber-reinforced composite materials were stiffer than the unidirectional fiber-reinforced composite materials. For instance, a forkbolt made of woven carbon fibers was 20% stiffer than a forkbolt made of unidirectional fibers symmetrically stacked in 0° and 90° alternating directions. Furthermore, Hybrid composite materials behaved as expected in forkbolt noticing a decline in the load-displacement slopes while the percentage of glass fiber increased. In the other hand, results showed that a detent made of only glass fiber layers was preferable than a carbon-glass fiber hybrid detent due to the high stresses shown in carbon fiber layers. Ultimately, forkbolt and detent were redesigned according to their functionality and test results. It was observed that the new design was stiffer than the original by showing a steeper load-displacement curve. Subsequently, an experimental procedure was performed in order to correlate computational model results. Fiber-reinforced composite forkbolt and detent were waterjet cut from a composite laminate manufactured by Vacuum Assisted Resin Transfer Molding (VART) process. Then, samples were tested according to the computational model. Six testing sample combinations of forkbolt and detent were tested including the top three woven iterations forkbolts from the computational model paired with woven and unidirectional glass fiber detents. Test results showed a stiffness drop of 15% when the carbon fiber percentage decreases from 100% to 75%. Also, it was observed that woven glass fiber detent was superior to the unidirectional glass fiber detent by presenting a forkbolt-detent stiffness 38% higher. Moreover, the new design of forkbolt and detent were tested showing a stiffness increment of 29%. Furthermore, it was observed that fiber-reinforced composite forkbolt and detent did not reach the desired load of 5000 N. However, the redesigned forkbolt made of 100% woven carbon fiber and the redesign detent made of 100% woven glass fiber were close to reach that load. The design review based on test results performed (DRBTR) showed that components did not fail where the computational model concluded to be the areas with the highest maximum principal stress. In contrast to the computational model, all samples failed at the contact area between forkbolt and detent.

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

PubMed

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.

Transport properties of correlated metals: A dynamical mean field theory perspective

NASA Astrophysics Data System (ADS)

Deng, Xiaoyu

Strongly correlated metals, including many transition metal oxides, are characterized by unconventional transport properties with anomalous temperature dependence. For example, in many systems Fermi liquid behavior holds only below an extremely low temperature while at high temperature these bad metals have large resistivity which exceeds the Mott-Ioffe-Regel (MIR) limit. Material specific calculation of these anomalous transport properties is an outstanding challenge. Recent advances enabled us to study the transport and optical properties of two archetypal correlated oxides, vanadium oxides and ruthenates, using the LDA +DMFT method. In V2O3, the prototypical Mott system, our computed resistivity and optical conductivity are in very good agreement with experimental measurements, which clearly demonstrates that the strong correlation dominates the transport of this material. Furthermore by expressing the resistivity in terms of an effective plasma frequency and an effective scattering rate, we uncover the so-called ''hidden Fermi liquid'' [1, 2, 3] behavior, in both the computed and measured optical response of V2O3. This paradigm explains the optics and transport in other materials such as NdNiO3 film and CaRuO3. In the ruthenates family, we carried out a systematical theoretical study on the transport properties of four metallic members, Sr2RuO4, Sr3Ru2O7, SrRuO3 and CaRuO3, which generally encapsulates the gradually structure evolution from two-dimension to three dimension. With a unified computational scheme, we are able to obtain the electronic structure and transport properties of all these materials. The computed effective mass enhancement, resistivity and optical conductivity are good agreement with experimental measurements, which indicates that electron-electron scattering dominates the transport of ruthenates. We explain why the single layered compound Sr2RuO4 has a relative weak correlation with respect to its siblings, which corroborates its good metallicity. Comparing our results with experimental data, benchmarks the capability as well as the limitations of existing methodologies for describing transport properties of realistic correlated materials. Supported by NSF DMR-1308141.

Ab initio density-functional calculations in materials science: from quasicrystals over microporous catalysts to spintronics.

PubMed

Hafner, Jürgen

2010-09-29

During the last 20 years computer simulations based on a quantum-mechanical description of the interactions between electrons and atomic nuclei have developed an increasingly important impact on materials science, not only in promoting a deeper understanding of the fundamental physical phenomena, but also enabling the computer-assisted design of materials for future technologies. The backbone of atomic-scale computational materials science is density-functional theory (DFT) which allows us to cast the intractable complexity of electron-electron interactions into the form of an effective single-particle equation determined by the exchange-correlation functional. Progress in DFT-based calculations of the properties of materials and of simulations of processes in materials depends on: (1) the development of improved exchange-correlation functionals and advanced post-DFT methods and their implementation in highly efficient computer codes, (2) the development of methods allowing us to bridge the gaps in the temperature, pressure, time and length scales between the ab initio calculations and real-world experiments and (3) the extension of the functionality of these codes, permitting us to treat additional properties and new processes. In this paper we discuss the current status of techniques for performing quantum-based simulations on materials and present some illustrative examples of applications to complex quasiperiodic alloys, cluster-support interactions in microporous acid catalysts and magnetic nanostructures.

Progressive Damage and Fracture in Composites Under Dynamic Loading

NASA Technical Reports Server (NTRS)

Minnetyan, Levon

1994-01-01

A computational simulation tool is used to evaluate the various stages of damage progression in composite materials during losipescu shear testing. Unidirectional composite specimens with either the major or minor material axis in the load direction are considered. Damage progression characteristics are described for each specimen using two types of boundary conditions. A procedure is outlined regarding the use of computational simulation in the testing of composite materials.

Spectroscopic and Computational Investigation of Room-Temperature Decomposition of a Chemical Warfare Agent Simulant on Polycrystalline Cupric Oxide

DOE PAGES

Trotochaud, Lena; Tsyshevsky, Roman; Holdren, Scott; ...

2017-08-21

Certain organophosphorus molecules are infamous due to their use as highly toxic nerve agents. The filtration materials currently in common use for protection against chemical warfare agents were designed before organophosphorus compounds were used as chemical weapons. A better understanding of the surface chemistry between simulant molecules and the individual filtration-material components is a critical precursor to the development of more effective materials for filtration, destruction, decontamination, and/or sensing of nerve agents. Here, we report on the surface adsorption and reactions of a sarin simulant molecule, dimethyl methylphosphonate (DMMP), with cupric oxide surfaces. In situ ambient pressure X-ray photoelectron andmore » infrared spectroscopies are coupled with density functional calculations to propose mechanisms for DMMP decomposition on CuO. We find extensive room temperature decomposition of DMMP on CuO, with the majority of decomposition fragments bound to the CuO surface. We observe breaking of PO-CH3, P-OCH3, and P-CH3bonds at room temperature. On the basis of these results, we identify specific DMMP decomposition mechanisms not seen on other metal oxides. Participation of lattice oxygen in the decomposition mechanism leads to significant changes in chemical and electronic surface environment, which are manifest in the spectroscopic and computational data. This study establishes a computational baseline for the study of highly toxic organophosphorous compounds on metal oxide surfaces.« less

Spectroscopic and Computational Investigation of Room-Temperature Decomposition of a Chemical Warfare Agent Simulant on Polycrystalline Cupric Oxide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Trotochaud, Lena; Tsyshevsky, Roman; Holdren, Scott

Certain organophosphorus molecules are infamous due to their use as highly toxic nerve agents. The filtration materials currently in common use for protection against chemical warfare agents were designed before organophosphorus compounds were used as chemical weapons. A better understanding of the surface chemistry between simulant molecules and the individual filtration-material components is a critical precursor to the development of more effective materials for filtration, destruction, decontamination, and/or sensing of nerve agents. Here, we report on the surface adsorption and reactions of a sarin simulant molecule, dimethyl methylphosphonate (DMMP), with cupric oxide surfaces. In situ ambient pressure X-ray photoelectron andmore » infrared spectroscopies are coupled with density functional calculations to propose mechanisms for DMMP decomposition on CuO. We find extensive room temperature decomposition of DMMP on CuO, with the majority of decomposition fragments bound to the CuO surface. We observe breaking of PO-CH3, P-OCH3, and P-CH3bonds at room temperature. On the basis of these results, we identify specific DMMP decomposition mechanisms not seen on other metal oxides. Participation of lattice oxygen in the decomposition mechanism leads to significant changes in chemical and electronic surface environment, which are manifest in the spectroscopic and computational data. This study establishes a computational baseline for the study of highly toxic organophosphorous compounds on metal oxide surfaces.« less

Phase Field Modeling of Microstructure Development in Microgravity

NASA Technical Reports Server (NTRS)

Dantzig, Jonathan A.; Goldenfeld, Nigel

2001-01-01

This newly funded project seeks to extend our NASA-sponsored project on modeling of dendritic microstructures to facilitate collaboration between our research group and those of other NASA investigators. In our ongoing program, we have applied advanced computational techniques to study microstructural evolution in dendritic solidification, for both pure isolated dendrites and directionally solidified alloys. This work has enabled us to compute dendritic microstructures using both realistic material parameters and experimentally relevant processing conditions, thus allowing for the first time direct comparison of phase field computations with laboratory observations. This work has been well received by the materials science and physics communities, and has led to several opportunities for collaboration with scientists working on experimental investigations of pattern selection and segregation in solidification. While we have been able to pursue these collaborations to a limited extent, with some important findings, this project focuses specifically on those collaborations. We have two target collaborations: with Prof. Glicksman's group working on the Isothermal Dendritic Growth Experiment (IDGE), and with Prof. Poirier's group studying directional solidification in Pb-Sb alloys. These two space experiments match well with our two thrusts in modeling, one for pure materials, as in the IDGE, and the other directional solidification. Such collaboration will benefit all of the research groups involved, and will provide for rapid dissemination of the results of our work where it will have significant impact.

Multiple imaging mode X-ray computed tomography for distinguishing active and inactive phases in lithium-ion battery cathodes

NASA Astrophysics Data System (ADS)

Komini Babu, Siddharth; Mohamed, Alexander I.; Whitacre, Jay F.; Litster, Shawn

2015-06-01

This paper presents the use of nanometer scale resolution X-ray computed tomography (nano-CT) in the three-dimensional (3D) imaging of a Li-ion battery cathode, including the separate volumes of active material, binder plus conductive additive, and pore. The different high and low atomic number (Z) materials are distinguished by sequentially imaging the lithium cobalt oxide electrode in absorption and then Zernike phase contrast modes. Morphological parameters of the active material and the additives are extracted from the 3D reconstructions, including the distribution of contact areas between the additives and the active material. This method could provide a better understanding of the electric current distribution and structural integrity of battery electrodes, as well as provide detailed geometries for computational models.

Data mining technique for a secure electronic payment transaction using MJk-RSA in mobile computing

NASA Astrophysics Data System (ADS)

G. V., Ramesh Babu; Narayana, G.; Sulaiman, A.; Padmavathamma, M.

2012-04-01

Due to the evolution of the Electronic Learning (E-Learning), one can easily get desired information on computer or mobile system connected through Internet. Currently E-Learning materials are easily accessible on the desktop computer system, but in future, most of the information shall also be available on small digital devices like Mobile, PDA, etc. Most of the E-Learning materials are paid and customer has to pay entire amount through credit/debit card system. Therefore, it is very important to study about the security of the credit/debit card numbers. The present paper is an attempt in this direction and a security technique is presented to secure the credit/debit card numbers supplied over the Internet to access the E-Learning materials or any kind of purchase through Internet. A well known method i.e. Data Cube Technique is used to design the security model of the credit/debit card system. The major objective of this paper is to design a practical electronic payment protocol which is the safest and most secured mode of transaction. This technique may reduce fake transactions which are above 20% at the global level.

Dust grain characterization — Direct measurement of light scattering

NASA Astrophysics Data System (ADS)

BartoÅ, P.; Pavlů, J.

2018-01-01

Dust grains play a key role in dusty plasma since they interact with the plasma we can use them to study plasma itself. The grains are illuminated by visible light (e.g., a laser sheet) and the situation is captured with camera. Despite of simplicity, light scattering on similar-to-wavelength sized grains is complex phenomenon. Interaction of the electromagnetic wave with material has to be computed with respect to Maxwell equations — analytic solution is nowadays available only for several selected shapes like sphere, coated sphere, or infinite cylinder. Moreover, material constants needed for computations are usually unknown. For computation result verification and material constant determination, we designed and developed a device directly measur­ing light scattering profiles. Single dust grains are trapped in the ultrasonic field (so called "acoustic levitation") and illuminated by the laser beam. Scattered light is then measured by a photodiode mounted on rotating platform. Synchronous detection is employed for a noise reduction. This setup brings several benefits against conventional methods: (1) it works in the free air, (2) the measured grain is captured for a long time, and (3) the grain could be of arbitrary shape.

Thermal conductivity of disperse insulation materials and their mixtures

NASA Astrophysics Data System (ADS)

Geža, V.; Jakovičs, A.; Gendelis, S.; Usiļonoks, I.; Timofejevs, J.

2017-10-01

Development of new, more efficient thermal insulation materials is a key to reduction of heat losses and contribution to greenhouse gas emissions. Two innovative materials developed at Thermeko LLC are Izoprok and Izopearl. This research is devoted to experimental study of thermal insulation properties of both materials as well as their mixture. Results show that mixture of 40% Izoprok and 60% of Izopearl has lower thermal conductivity than pure materials. In this work, material thermal conductivity dependence temperature is also measured. Novel modelling approach is used to model spatial distribution of disperse insulation material. Computational fluid dynamics approach is also used to estimate role of different heat transfer phenomena in such porous mixture. Modelling results show that thermal convection plays small role in heat transfer despite large fraction of air within material pores.

Comptational Design Of Functional CA-S-H and Oxide Doped Alloy Systems

NASA Astrophysics Data System (ADS)

Yang, Shizhong; Chilla, Lokeshwar; Yang, Yan; Li, Kuo; Wicker, Scott; Zhao, Guang-Lin; Khosravi, Ebrahim; Bai, Shuju; Zhang, Boliang; Guo, Shengmin

Computer aided functional materials design accelerates the discovery of novel materials. This presentation will cover our recent research advance on the Ca-S-H system properties prediction and oxide doped high entropy alloy property simulation and experiment validation. Several recent developed computational materials design methods were utilized to the two systems physical and chemical properties prediction. A comparison of simulation results to the corresponding experiment data will be introduced. This research is partially supported by NSF CIMM project (OIA-15410795 and the Louisiana BoR), NSF HBCU Supplement climate change and ecosystem sustainability subproject 3, and LONI high performance computing time allocation loni mat bio7.

Nanoelectronic programmable synapses based on phase change materials for brain-inspired computing.

PubMed

Kuzum, Duygu; Jeyasingh, Rakesh G D; Lee, Byoungil; Wong, H-S Philip

2012-05-09

Brain-inspired computing is an emerging field, which aims to extend the capabilities of information technology beyond digital logic. A compact nanoscale device, emulating biological synapses, is needed as the building block for brain-like computational systems. Here, we report a new nanoscale electronic synapse based on technologically mature phase change materials employed in optical data storage and nonvolatile memory applications. We utilize continuous resistance transitions in phase change materials to mimic the analog nature of biological synapses, enabling the implementation of a synaptic learning rule. We demonstrate different forms of spike-timing-dependent plasticity using the same nanoscale synapse with picojoule level energy consumption.

Conjugate Analysis of Two-Dimensional Ablation and Pyrolysis in Rocket Nozzles

NASA Astrophysics Data System (ADS)

Cross, Peter G.

The development of a methodology and computational framework for performing conjugate analyses of transient, two-dimensional ablation of pyrolyzing materials in rocket nozzle applications is presented. This new engineering methodology comprehensively incorporates fluid-thermal-chemical processes relevant to nozzles and other high temperature components, making it possible, for the first time, to rigorously capture the strong interactions and interdependencies that exist between the reacting flowfield and the ablating material. By basing thermal protection system engineering more firmly on first principles, improved analysis accuracy can be achieved. The computational framework developed in this work couples a multi-species, reacting flow solver to a two-dimensional material response solver. New capabilities are added to the flow solver in order to be able to model unique aspects of the flow through solid rocket nozzles. The material response solver is also enhanced with new features that enable full modeling of pyrolyzing, anisotropic materials with a true two-dimensional treatment of the porous flow of the pyrolysis gases. Verification and validation studies demonstrating correct implementation of these new models in the flow and material response solvers are also presented. Five different treatments of the surface energy balance at the ablating wall, with increasing levels of fidelity, are investigated. The Integrated Equilibrium Surface Chemistry (IESC) treatment computes the surface energy balance and recession rate directly from the diffusive fluxes at the ablating wall, without making transport coefficient or unity Lewis number assumptions, or requiring pre-computed surface thermochemistry tables. This method provides the highest level of fidelity, and can inherently account for the effects that recession, wall temperature, blowing, and the presence of ablation product species in the boundary layer have on the flowfield and ablation response. Multiple decoupled and conjugate ablation analysis studies for the HIPPO nozzle test case are presented. Results from decoupled simulations show sensitivity to the wall temperature profile used within the flow solver, indicating the need for conjugate analyses. Conjugate simulations show that the thermal response of the nozzle is relatively insensitive to the choice of the surface energy balance treatment. However, the surface energy balance treatment is found to strongly affect the surface recession predictions. Out of all the methods considered, the IESC treatment produces surface recession predictions with the best agreement to experimental data. These results show that the increased fidelity provided by the proposed conjugate ablation modeling methodology produces improved analysis accuracy, as desired.

Computational Investigation of Shock-Mitigation Efficacy of Polyurea When Used in a Combat Helmet

DTIC Science & Technology

2012-01-01

Multidiscipline Modeling in Materials and Structures Emerald Article: Computational investigation of shock-mitigation efficacy of polyurea when used...mitigation efficacy of polyurea when used in a combat helmet: A core sample analysis", Multidiscipline Modeling in Materials and Structures, Vol. 8 Iss...to 00-00-2012 4. TITLE AND SUBTITLE Computational investigation of shock-mitigation efficacy of polyurea when used in a combat helmet: A core

Training Methods to Build Human Terrain Mapping Skills

DTIC Science & Technology

2010-10-01

confidence in making friends, and talking to strangers. • Language – a few key phrases. • Language training with Arabic teacher (not computer -based...session to evaluate the lesson content and delivery method. Based on your feedback we will make changes and corrections to the content and the computer ...requirement, exemplar training materials were developed. The training materials took the form of a modular computer /web-based and web-deliverable course of

Advanced Computed-Tomography Inspection System

NASA Technical Reports Server (NTRS)

Harris, Lowell D.; Gupta, Nand K.; Smith, Charles R.; Bernardi, Richard T.; Moore, John F.; Hediger, Lisa

1993-01-01

Advanced Computed Tomography Inspection System (ACTIS) is computed-tomography x-ray apparatus revealing internal structures of objects in wide range of sizes and materials. Three x-ray sources and adjustable scan geometry gives system unprecedented versatility. Gantry contains translation and rotation mechanisms scanning x-ray beam through object inspected. Distance between source and detector towers varied to suit object. System used in such diverse applications as development of new materials, refinement of manufacturing processes, and inspection of components.

MaRIE theory, modeling and computation roadmap executive summary

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lookman, Turab

The confluence of MaRIE (Matter-Radiation Interactions in Extreme) and extreme (exascale) computing timelines offers a unique opportunity in co-designing the elements of materials discovery, with theory and high performance computing, itself co-designed by constrained optimization of hardware and software, and experiments. MaRIE's theory, modeling, and computation (TMC) roadmap efforts have paralleled 'MaRIE First Experiments' science activities in the areas of materials dynamics, irradiated materials and complex functional materials in extreme conditions. The documents that follow this executive summary describe in detail for each of these areas the current state of the art, the gaps that exist and the road mapmore » to MaRIE and beyond. Here we integrate the various elements to articulate an overarching theme related to the role and consequences of heterogeneities which manifest as competing states in a complex energy landscape. MaRIE experiments will locate, measure and follow the dynamical evolution of these heterogeneities. Our TMC vision spans the various pillar science and highlights the key theoretical and experimental challenges. We also present a theory, modeling and computation roadmap of the path to and beyond MaRIE in each of the science areas.« less

Computer Simulation and ESL Reading.

ERIC Educational Resources Information Center

Wu, Mary A.

It is noted that although two approaches to second language instruction--the communicative approach emphasizing genuine language use and computer assisted instruction--have come together in the form of some lower level reading instruction materials for English as a second language (ESL), advanced level ESL reading materials using computer…

10 CFR 2.1003 - Availability of material.

Code of Federal Regulations, 2011 CFR

2011-01-01

... months in advance of submitting its license application for a geologic repository, the NRC shall make... of privilege in § 2.1006, graphic-oriented documentary material that includes raw data, computer runs, computer programs and codes, field notes, laboratory notes, maps, diagrams and photographs, which have been...

10 CFR 2.1003 - Availability of material.

Code of Federal Regulations, 2012 CFR

2012-01-01

... months in advance of submitting its license application for a geologic repository, the NRC shall make... of privilege in § 2.1006, graphic-oriented documentary material that includes raw data, computer runs, computer programs and codes, field notes, laboratory notes, maps, diagrams and photographs, which have been...

The Materials Commons: A Collaboration Platform and Information Repository for the Global Materials Community

NASA Astrophysics Data System (ADS)

Puchala, Brian; Tarcea, Glenn; Marquis, Emmanuelle. A.; Hedstrom, Margaret; Jagadish, H. V.; Allison, John E.

2016-08-01

Accelerating the pace of materials discovery and development requires new approaches and means of collaborating and sharing information. To address this need, we are developing the Materials Commons, a collaboration platform and information repository for use by the structural materials community. The Materials Commons has been designed to be a continuous, seamless part of the scientific workflow process. Researchers upload the results of experiments and computations as they are performed, automatically where possible, along with the provenance information describing the experimental and computational processes. The Materials Commons website provides an easy-to-use interface for uploading and downloading data and data provenance, as well as for searching and sharing data. This paper provides an overview of the Materials Commons. Concepts are also outlined for integrating the Materials Commons with the broader Materials Information Infrastructure that is evolving to support the Materials Genome Initiative.

Compression response of tri-axially braided textile composites

NASA Astrophysics Data System (ADS)

Song, Shunjun

2007-12-01

This thesis is concerned with characterizing the compression stiffness and compression strength of 2D tri-axially braided textile composites (2DTBC). Two types of 2DTBC are considered differing only on the resin type, while the textile fiber architecture is kept the same with bias tows at 45 degrees to the axial tows. Experimental, analytical and computational methods are described based on the results generated in this study. Since these composites are manufactured using resin transfer molding, the intended and as manufactured composite samples differ in their microstructure due to consolidation and thermal history effects in the manufacturing cycle. These imperfections are measured and the effect of these imperfections on the compression stiffness and strength are characterized. Since the matrix is a polymer material, the nonuniform thermal history undergone by the polymer at manufacturing (within the composite and in the presence of fibers) renders its properties to be non-homogenous. The effects of these non-homogeneities are captured through the definition of an equivalent in-situ matrix material. A method to characterize the mechanical properties of the in-situ matrix is also described. Fiber tow buckling, fiber tow kinking and matrix microcracking are all observed in the experiments. These failure mechanisms are captured through a computational model that uses the finite element (FE) technique to discretize the structure. The FE equations are solved using the commercial software ABAQUS version 6.5. The fiber tows are modeled as transversely isotropic elastic-plastic solids and the matrix is modeled as an isotropic elastic-plastic solid with and without microcracking damage. Because the 2DTBC is periodic, the question of how many repeat units are necessary to model the compression stiffness and strength are examined. Based on the computational results, the correct representative unit cell for this class of materials is identified. The computational models and results presented in the thesis provide a means to assess the compressive strength of 2DTBC and its dependence on various microstructural parameters. The essential features (for example, fiber kinking) of 2DTBC under compressive loading are captured accurately and the results are validated by the compression experiments. Due to the requirement of large computational resources for the unit cell studies, simplified models that use less computer resources but sacrifice some accuracy are presented for use in engineering design. A combination of the simplified models is shown to provide a good prediction of the salient features (peak strength and plateau strength) of these materials under compression loading. The incorporation of matrix strain rate effects, a study of the effect of the bias tow angle and the inclusion of viscoelastic/viscoplastic behavior for the study of fatigue are suggested as extensions to this work.

Physical Medicine and Rehabilitation Resident Use of iPad Mini Mobile Devices.

PubMed

Niehaus, William; Boimbo, Sandra; Akuthota, Venu

2015-05-01

Previous research on the use of tablet devices in residency programs has been undertaken in radiology and medicine or with standard-sized tablet devices. With new, smaller tablet devices, there is an opportunity to assess their effect on resident behavior. This prospective study attempts to evaluate resident behavior after receiving a smaller tablet device. To evaluate whether smaller tablet computers facilitate residents' daily tasks. Prospective study that administered surveys to evaluate tablet computer use. Residency program. Thirteen physical medicine and rehabilitation residents. Residents were provided 16-GB iPad Minis and surveyed with Redcap to collect usage information at baseline, 3, and 6 months. Survey analysis was conducted using SAS (SAS, Cary, NC) for descriptive analysis. To evaluate multiple areas of resident education, the following tasks were selected: accessing e-mail, logging duty hours, logging procedures, researching clinical information, accessing medical journals, reviewing didactic presentations, and completing evaluations. Then, measurements were taken of: (1) residents' response to how tablet computers made it easier to access the aforementioned tasks; and (2) residents' response to how tablet computers affected the frequency they performed the aforementioned tasks. After being provided tablet computers, our physical medicine and rehabilitation residents reported significantly greater access to e-mail, medical journals, and didactic material. Also, receiving tablet computers was reported to increase the frequency that residents accessed e-mail, researched clinical information, accessed medical journals, reviewed didactic presentations, and completed evaluations. After receiving a tablet computer, residents reported an increase in the use of calendar programs, note-taking programs, PDF readers, online storage programs, and file organization programs. These physical medicine and rehabilitation residents reported tablet computers increased access to e-mail, presentation material, and medical journals. Tablet computers also were reported to increase the frequency residents were able to complete tasks associated with residency training. Copyright © 2015 American Academy of Physical Medicine and Rehabilitation. Published by Elsevier Inc. All rights reserved.

Effects of computer-based training on procedural modifications to standard functional analyses.

PubMed

Schnell, Lauren K; Sidener, Tina M; DeBar, Ruth M; Vladescu, Jason C; Kahng, SungWoo

2018-01-01

Few studies have evaluated methods for training decision-making when functional analysis data are undifferentiated. The current study evaluated computer-based training to teach 20 graduate students to arrange functional analysis conditions, analyze functional analysis data, and implement procedural modifications. Participants were exposed to training materials using interactive software during a 1-day session. Following the training, mean scores on the posttest, novel cases probe, and maintenance probe increased for all participants. These results replicate previous findings during a 1-day session and include a measure of participant acceptability of the training. Recommendations for future research on computer-based training and functional analysis are discussed. © 2017 Society for the Experimental Analysis of Behavior.

Validation of a computational knee joint model using an alignment method for the knee laxity test and computed tomography.

PubMed

Kang, Kyoung-Tak; Kim, Sung-Hwan; Son, Juhyun; Lee, Young Han; Koh, Yong-Gon

2017-01-01

Computational models have been identified as efficient techniques in the clinical decision-making process. However, computational model was validated using published data in most previous studies, and the kinematic validation of such models still remains a challenge. Recently, studies using medical imaging have provided a more accurate visualization of knee joint kinematics. The purpose of the present study was to perform kinematic validation for the subject-specific computational knee joint model by comparison with subject's medical imaging under identical laxity condition. The laxity test was applied to the anterior-posterior drawer under 90° flexion and the varus-valgus under 20° flexion with a series of stress radiographs, a Telos device, and computed tomography. The loading condition in the computational subject-specific knee joint model was identical to the laxity test condition in the medical image. Our computational model showed knee laxity kinematic trends that were consistent with the computed tomography images, except for negligible differences because of the indirect application of the subject's in vivo material properties. Medical imaging based on computed tomography with the laxity test allowed us to measure not only the precise translation but also the rotation of the knee joint. This methodology will be beneficial in the validation of laxity tests for subject- or patient-specific computational models.

Social Mathematics and Media: Using Pictures, Maps, Charts, and Graphs. Media Corner.

ERIC Educational Resources Information Center

Braun, Joseph A., Jr., Ed.

1993-01-01

Asserts that integrating disciplines is a goal of elementary social studies education. Presents a bibliographic essay describing instructional materials that can be used to integrate mathematics and social studies. Includes recommended photograph packages, computer databases, and data interpretation packages. (CFR)

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

PubMed

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.

NASA Tech Briefs, June 2000. Volume 24, No. 6

NASA Technical Reports Server (NTRS)

2000-01-01

Topics include: Computer-Aided Design and Engineering; Electronic Components and Circuits; Electronic Systems; Test and Measurement; Physical Sciences; Materials; Computer Programs; Computers and Peripherals;

The impact of computer-based versus "traditional" textbook science instruction on selected student learning outcomes

NASA Astrophysics Data System (ADS)

Rothman, Alan H.

This study reports the results of research designed to examine the impact of computer-based science instruction on elementary school level students' science content achievement, their attitude about science learning, their level of critical thinking-inquiry skills, and their level of cognitive and English language development. The study compared these learning outcomes resulting from a computer-based approach compared to the learning outcomes from a traditional, textbook-based approach to science instruction. The computer-based approach was inherent in a curriculum titled The Voyage of the Mimi , published by The Bank Street College Project in Science and Mathematics (1984). The study sample included 209 fifth-grade students enrolled in three schools in a suburban school district. This sample was divided into three groups, each receiving one of the following instructional treatments: (a) Mixed-instruction primarily based on the use of a hardcopy textbook in conjunction with computer-based instructional materials as one component of the science course; (b) Non-Traditional, Technology-Based -instruction fully utilizing computer-based material; and (c) Traditional, Textbook-Based-instruction utilizing only the textbook as the basis for instruction. Pre-test, or pre-treatment, data related to each of the student learning outcomes was collected at the beginning of the school year and post-test data was collected at the end of the school year. Statistical analyses of pre-test data were used as a covariate to account for possible pre-existing differences with regard to the variables examined among the three student groups. This study concluded that non-traditional, computer-based instruction in science significantly improved students' attitudes toward science learning and their level of English language development. Non-significant, positive trends were found for the following student learning outcomes: overall science achievement and development of critical thinking-inquiry skills. These conclusions support the value of a non-traditional, computer-based approach to instruction, such as exemplified by The Voyage of the Mimi curriculum, and a recommendation for reform in science teaching that has recommended the use of computer technology to enhance learning outcomes from science instruction to assist in reversing the trend toward what has been perceived to be relatively poor science performance by American students, as documented by the 1996 Third International Mathematics and Science Study (TIMSS).

Computational structures technology and UVA Center for CST

NASA Technical Reports Server (NTRS)

Noor, Ahmed K.

1992-01-01

Rapid advances in computer hardware have had a profound effect on various engineering and mechanics disciplines, including the materials, structures, and dynamics disciplines. A new technology, computational structures technology (CST), has recently emerged as an insightful blend between material modeling, structural and dynamic analysis and synthesis on the one hand, and other disciplines such as computer science, numerical analysis, and approximation theory, on the other hand. CST is an outgrowth of finite element methods developed over the last three decades. The focus of this presentation is on some aspects of CST which can impact future airframes and propulsion systems, as well as on the newly established University of Virginia (UVA) Center for CST. The background and goals for CST are described along with the motivations for developing CST, and a brief discussion is made on computational material modeling. We look at the future in terms of technical needs, computing environment, and research directions. The newly established UVA Center for CST is described. One of the research projects of the Center is described, and a brief summary of the presentation is given.

Efficient Reformulation of HOTFGM: Heat Conduction with Variable Thermal Conductivity

NASA Technical Reports Server (NTRS)

Zhong, Yi; Pindera, Marek-Jerzy; Arnold, Steven M. (Technical Monitor)

2002-01-01

Functionally graded materials (FGMs) have become one of the major research topics in the mechanics of materials community during the past fifteen years. FGMs are heterogeneous materials, characterized by spatially variable microstructure, and thus spatially variable macroscopic properties, introduced to enhance material or structural performance. The spatially variable material properties make FGMs challenging to analyze. The review of the various techniques employed to analyze the thermodynamical response of FGMs reveals two distinct and fundamentally different computational strategies, called uncoupled macromechanical and coupled micromechanical approaches by some investigators. The uncoupled macromechanical approaches ignore the effect of microstructural gradation by employing specific spatial variations of material properties, which are either assumed or obtained by local homogenization, thereby resulting in erroneous results under certain circumstances. In contrast, the coupled approaches explicitly account for the micro-macrostructural interaction, albeit at a significantly higher computational cost. The higher-order theory for functionally graded materials (HOTFGM) developed by Aboudi et al. is representative of the coupled approach. However, despite its demonstrated utility in applications where micro-macrostructural coupling effects are important, the theory's full potential is yet to be realized because the original formulation of HOTFGM is computationally intensive. This, in turn, limits the size of problems that can be solved due to the large number of equations required to mimic realistic material microstructures. Therefore, a basis for an efficient reformulation of HOTFGM, referred to as user-friendly formulation, is developed herein, and subsequently employed in the construction of the efficient reformulation using the local/global conductivity matrix approach. In order to extend HOTFGM's range of applicability, spatially variable thermal conductivity capability at the local level is incorporated into the efficient reformulation. Analytical solutions to validate both the user-friendly and efficient reformulations am also developed. Volume discretization sensitivity and validation studies, as well as a practical application of the developed efficient reformulation are subsequently carried out. The presented results illustrate the accuracy and implementability of both the user-friendly formulation and the efficient reformulation of HOTFGM.

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

NASA Astrophysics Data System (ADS)

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.

Computers in medical education 1: evaluation of a problem-orientated learning package.

PubMed

Devitt, P; Palmer, E

1998-04-01

A computer-based learning package has been developed, aimed at expanding students' knowledge base, as well as improving data-handling abilities and clinical problem-solving skills. The program was evaluated by monitoring its use by students, canvassing users' opinions and measuring its effectiveness as a learning tool compared to tutorials on the same material. Evaluation was undertaken using three methods: initially, by a questionnaire on computers as a learning tool and the applicability of the content: second, through monitoring by the computer of student use, decisions and performance; finally, through pre- and post-test assessment of fifth-year students who either used a computer package or attended a tutorial on equivalent material. Most students provided positive comments on the learning material and expressed a willingness to see computer-aided learning (CAL) introduced into the curriculum. Over a 3-month period, 26 modules in the program were used on 1246 occasions. Objective measurement showed a significant gain in knowledge, data handling and problem-solving skills. Computer-aided learning is a valuable learning resource that deserves better attention in medical education. When used appropriately, the computer can be an effective learning resource, not only for the delivery of knowledge. but also to help students develop their problem-solving skills.

Defect Genome of Cubic Perovskites for Fuel Cell Applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Balachandran, Janakiraman; Lin, Lianshan; Anchell, Jonathan S.

Heterogeneities such as point defects, inherent to material systems, can profoundly influence material functionalities critical for numerous energy applications. This influence in principle can be identified and quantified through development of large defect data sets which we call the defect genome, employing high-throughput ab initio calculations. However, high-throughput screening of material models with point defects dramatically increases the computational complexity and chemical search space, creating major impediments toward developing a defect genome. In this paper, we overcome these impediments by employing computationally tractable ab initio models driven by highly scalable workflows, to study formation and interaction of various point defectsmore » (e.g., O vacancies, H interstitials, and Y substitutional dopant), in over 80 cubic perovskites, for potential proton-conducting ceramic fuel cell (PCFC) applications. The resulting defect data sets identify several promising perovskite compounds that can exhibit high proton conductivity. Furthermore, the data sets also enable us to identify and explain, insightful and novel correlations among defect energies, material identities, and defect-induced local structural distortions. Finally, such defect data sets and resultant correlations are necessary to build statistical machine learning models, which are required to accelerate discovery of new materials.« less

Defect Genome of Cubic Perovskites for Fuel Cell Applications

DOE PAGES

Balachandran, Janakiraman; Lin, Lianshan; Anchell, Jonathan S.; ...

2017-10-10

Heterogeneities such as point defects, inherent to material systems, can profoundly influence material functionalities critical for numerous energy applications. This influence in principle can be identified and quantified through development of large defect data sets which we call the defect genome, employing high-throughput ab initio calculations. However, high-throughput screening of material models with point defects dramatically increases the computational complexity and chemical search space, creating major impediments toward developing a defect genome. In this paper, we overcome these impediments by employing computationally tractable ab initio models driven by highly scalable workflows, to study formation and interaction of various point defectsmore » (e.g., O vacancies, H interstitials, and Y substitutional dopant), in over 80 cubic perovskites, for potential proton-conducting ceramic fuel cell (PCFC) applications. The resulting defect data sets identify several promising perovskite compounds that can exhibit high proton conductivity. Furthermore, the data sets also enable us to identify and explain, insightful and novel correlations among defect energies, material identities, and defect-induced local structural distortions. Finally, such defect data sets and resultant correlations are necessary to build statistical machine learning models, which are required to accelerate discovery of new materials.« less

Identifying Structure-Property Relationships Through DREAM.3D Representative Volume Elements and DAMASK Crystal Plasticity Simulations: An Integrated Computational Materials Engineering Approach

NASA Astrophysics Data System (ADS)

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.

Shock interactions with heterogeneous energetic materials

NASA Astrophysics Data System (ADS)

Yarrington, Cole D.; Wixom, Ryan R.; Damm, David L.

2018-03-01

The complex physical phenomenon of shock wave interaction with material heterogeneities has significant importance and nevertheless remains little understood. In many materials, the observed macroscale response to shock loading is governed by characteristics of the microstructure. Yet, the majority of computational studies aimed at predicting phenomena affected by these processes, such as the initiation and propagation of detonation waves in explosives or shock propagation in geological materials, employ continuum material and reactive burn model treatment. In an effort to highlight the grain-scale processes that underlie the observable effects in an energetic system, a grain-scale model for hexanitrostilbene (HNS) has been developed. The measured microstructures were used to produce synthetic computational representations of the pore structure, and a density functional theory molecular dynamics derived equation of state (EOS) was used for the fully dense HNS matrix. The explicit inclusion of the microstructure along with a fully dense EOS resulted in close agreement with historical shock compression experiments. More recent experiments on the dynamic reaction threshold were also reproduced by inclusion of a global kinetics model. The complete model was shown to reproduce accurately the expected response of this heterogeneous material to shock loading. Mesoscale simulations were shown to provide a clear insight into the nature of threshold behavior and are a way to understand complex physical phenomena.

Shock interactions with heterogeneous energetic materials

DOE PAGES

Yarrington, Cole D.; Wixom, Ryan R.; Damm, David L.

2018-03-14

The complex physical phenomenon of shock wave interaction with material heterogeneities has significant importance and nevertheless remains little understood. In many materials, the observed macroscale response to shock loading is governed by characteristics of the microstructure. Yet the majority of computational studies aimed at predicting phenomena affected by these processes, such as initiation and propagation of detonation waves in explosives, or shock propagation in geological materials, employ continuum material and reactive burn model treatment. In an effort to highlight the grain-scale processes that underlie the observable effects in an energetic system, a grain-scale model for hexanitrostilbene (HNS) has been developed.more » Measured microstructures were used to produce synthetic computational representations of the pore structure, and a density functional theory molecular dynamics (DFT-MD) derived equation of state (EOS) was used for the fully dense HNS matrix. The explicit inclusion of microstructure along with a fully-dense EOS resulted in close agreement with historical shock compression experiments. More recent experiments on dynamic reaction threshold were also reproduced by inclusion of a global kinetics model. The complete model was shown to reproduce accurately the expected response of this heterogeneous material to shock loading. Mesoscale simulations were shown to provide clear insight into the nature of threshold behavior, and are a way to understand complex physical phenomena.« less

32 CFR 518.20 - Collection of fees and fee rates.

Code of Federal Regulations, 2010 CFR

2010-07-01

...) Audiovisual documentary materials. Search costs are computed as for any other record. Duplication cost is the.... Audiovisual materials provided to a requester need not be in reproducible format or quality. Army audiovisual... any record not described above shall be computed in the manner described for audiovisual documentary...

Advisory List of Computer-Related Materials.

ERIC Educational Resources Information Center

North Carolina State Dept. of Public Instruction, Raleigh. Div. of Educational Media.

Materials appropriate for instruction in the use of computers in the intermediate grades, junior high schools, and high schools are listed in this advisory list by type of media: activity cards; books; books (for teacher use); books (supplementary texts); book (workbook); book (workbook) with disks; filmstrips (sound); kit (including disks, guide…

Computational Evaluation of Latent Heat Energy Storage Using a High Temperature Phase Change Material

DTIC Science & Technology

2012-05-01

thermal energy storage system using molten silicon as a phase change material. A cylindrical receiver, absorber, converter system was evaluated using...temperature operation. This work computationally evaluates a thermal energy storage system using molten silicon as a phase change material. A cylindrical... salts ) offering a low power density and a low thermal conductivity, leading to a limited rate of charging and discharging (4). A focus on

[Computer assisted application of mandarin speech test materials].

PubMed

Zhang, Hua; Wang, Shuo; Chen, Jing; Deng, Jun-Min; Yang, Xiao-Lin; Guo, Lian-Sheng; Zhao, Xiao-Yan; Shao, Guang-Yu; Han, De-Min

2008-06-01

To design an intelligent speech test system with reliability and convenience using the computer software and to evaluate this system. First, the intelligent system was designed by the Delphi program language. Second, the seven monosyllabic word lists recorded on CD were separated by Cool Edit Pro v2.1 software and put into the system as test materials. Finally, the intelligent system was used to evaluate the equivalence of difficulty between seven lists. Fifty-five college students with normal hearing participated in the study. The seven monosyllabic word lists had equivalent difficulty (F = 1.582, P > 0.05) to the subjects between each other and the system was proved as reliability and convenience. The intelligent system has the feasibility in the clinical practice.

Electronic and Optical properties of Graphene Nanoribbons

NASA Astrophysics Data System (ADS)

Molinari, Elisa; Ferretti, Andrea; Cardoso, Claudia; Prezzi, Deborah; Ruini, Alice

Narrow graphene nanoribbons (GNRs) exhibit substantial electronic band gaps, and optical properties expected to be fundamentally different from the ones of their parent material graphene. Unlike graphene the optical response of GNRs may be tuned by the ribbon width and the directly related electronic band gap. We have addressed the optical properties of chevron-like and finite-size armchair nanoribbons by computing the fundamental and optical gap from ab initio methods. Our results are in very good agreement with the experimental values obtained by STS, ARPES, and differential reflectance spectroscopy, indicating that this computational scheme can be quantitatively predictive for electronic and optical spectroscopies of nanostructures. These study has been partly supported by the EU Centre of Excellence ''MaX - MAterials design at the eXascale''.

Statistical models of lunar rocks and regolith

NASA Technical Reports Server (NTRS)

Marcus, A. H.

1973-01-01

The mathematical, statistical, and computational approaches used in the investigation of the interrelationship of lunar fragmental material, regolith, lunar rocks, and lunar craters are described. The first two phases of the work explored the sensitivity of the production model of fragmental material to mathematical assumptions, and then completed earlier studies on the survival of lunar surface rocks with respect to competing processes. The third phase combined earlier work into a detailed statistical analysis and probabilistic model of regolith formation by lithologically distinct layers, interpreted as modified crater ejecta blankets. The fourth phase of the work dealt with problems encountered in combining the results of the entire project into a comprehensive, multipurpose computer simulation model for the craters and regolith. Highlights of each phase of research are given.

Multiscale Modeling of UHTC: Thermal Conductivity

NASA Technical Reports Server (NTRS)

Lawson, John W.; Murry, Daw; Squire, Thomas; Bauschlicher, Charles W.

2012-01-01

We are developing a multiscale framework in computational modeling for the ultra high temperature ceramics (UHTC) ZrB2 and HfB2. These materials are characterized by high melting point, good strength, and reasonable oxidation resistance. They are candidate materials for a number of applications in extreme environments including sharp leading edges of hypersonic aircraft. In particular, we used a combination of ab initio methods, atomistic simulations and continuum computations to obtain insights into fundamental properties of these materials. Ab initio methods were used to compute basic structural, mechanical and thermal properties. From these results, a database was constructed to fit a Tersoff style interatomic potential suitable for atomistic simulations. These potentials were used to evaluate the lattice thermal conductivity of single crystals and the thermal resistance of simple grain boundaries. Finite element method (FEM) computations using atomistic results as inputs were performed with meshes constructed on SEM images thereby modeling the realistic microstructure. These continuum computations showed the reduction in thermal conductivity due to the grain boundary network.

Basic Energy Sciences Exascale Requirements Review. An Office of Science review sponsored jointly by Advanced Scientific Computing Research and Basic Energy Sciences, November 3-5, 2015, Rockville, Maryland

DOE Office of Scientific and Technical Information (OSTI.GOV)

Windus, Theresa; Banda, Michael; Devereaux, Thomas

Computers have revolutionized every aspect of our lives. Yet in science, the most tantalizing applications of computing lie just beyond our reach. The current quest to build an exascale computer with one thousand times the capability of today’s fastest machines (and more than a million times that of a laptop) will take researchers over the next horizon. The field of materials, chemical reactions, and compounds is inherently complex. Imagine millions of new materials with new functionalities waiting to be discovered — while researchers also seek to extend those materials that are known to a dizzying number of new forms. Wemore » could translate massive amounts of data from high precision experiments into new understanding through data mining and analysis. We could have at our disposal the ability to predict the properties of these materials, to follow their transformations during reactions on an atom-by-atom basis, and to discover completely new chemical pathways or physical states of matter. Extending these predictions from the nanoscale to the mesoscale, from the ultrafast world of reactions to long-time simulations to predict the lifetime performance of materials, and to the discovery of new materials and processes will have a profound impact on energy technology. In addition, discovery of new materials is vital to move computing beyond Moore’s law. To realize this vision, more than hardware is needed. New algorithms to take advantage of the increase in computing power, new programming paradigms, and new ways of mining massive data sets are needed as well. This report summarizes the opportunities and the requisite computing ecosystem needed to realize the potential before us. In addition to pursuing new and more complete physical models and theoretical frameworks, this review found that the following broadly grouped areas relevant to the U.S. Department of Energy (DOE) Office of Advanced Scientific Computing Research (ASCR) would directly affect the Basic Energy Sciences (BES) mission need. Simulation, visualization, and data analysis are crucial for advances in energy science and technology. Revolutionary mathematical, software, and algorithm developments are required in all areas of BES science to take advantage of exascale computing architectures and to meet data analysis, management, and workflow needs. In partnership with ASCR, BES has an emerging and pressing need to develop new and disruptive capabilities in data science. More capable and larger high-performance computing (HPC) and data ecosystems are required to support priority research in BES. Continued success in BES research requires developing the next-generation workforce through education and training and by providing sustained career opportunities.« less

Dental image replacement on cone beam computed tomography with three-dimensional optical scanning of a dental cast, occlusal bite, or bite tray impression.

PubMed

Kang, S-H; Lee, J-W; Lim, S-H; Kim, Y-H; Kim, M-K

2014-10-01

The goal of the present study was to compare the accuracy of dental image replacement on a cone beam computed tomography (CBCT) image using digital image data from three-dimensional (3D) optical scanning of a dental cast, occlusal bite, and bite tray impression. A Bracket Typodont dental model was used. CBCT of the dental model was performed and the data were converted to stereolithography (STL) format. Three experimental materials, a dental cast, occlusal bite, and bite tray impression, were optically scanned in 3D. STL files converted from the CBCT of the Typodont model and the 3D optical-scanned STL files of the study materials were image-registered. The error range of each methodology was measured and compared with a 3D optical scan of the Typodont. For the three materials, the smallest error observed was 0.099±0.114mm (mean error±standard deviation) for registering the 3D optical scan image of the dental cast onto the CBCT dental image. Although producing a dental cast can be laborious, the study results indicate that it is the preferred method. In addition, an occlusal bite is recommended when bite impression materials are used. Copyright © 2014 International Association of Oral and Maxillofacial Surgeons. Published by Elsevier Ltd. All rights reserved.

X-ray Micro-Tomography of Ablative Heat Shield Materials

NASA Technical Reports Server (NTRS)

Panerai, Francesco; Ferguson, Joseph; Borner, Arnaud; Mansour, Nagi N.; Barnard, Harold S.; MacDowell, Alastair A.; Parkinson, Dilworth Y.

2016-01-01

X-ray micro-tomography is a non-destructive characterization technique that allows imaging of materials structures with voxel sizes in the micrometer range. This level of resolution makes the technique very attractive for imaging porous ablators used in hypersonic entry systems. Besides providing a high fidelity description of the material architecture, micro-tomography enables computations of bulk material properties and simulations of micro-scale phenomena. This presentation provides an overview of a collaborative effort between NASA Ames Research Center and Lawrence Berkeley National Laboratory, aimed at developing micro-tomography experiments and simulations for porous ablative materials. Measurements are carried using x-rays from the Advanced Light Source at Berkeley Lab on different classes of ablative materials used in NASA entry systems. Challenges, strengths and limitations of the technique for imaging materials such as lightweight carbon-phenolic systems and woven textiles are discussed. Computational tools developed to perform numerical simulations based on micro-tomography are described. These enable computations of material properties such as permeability, thermal and radiative conductivity, tortuosity and other parameters that are used in ablator response models. Finally, we present the design of environmental cells that enable imaging materials under simulated operational conditions, such as high temperature, mechanical loads and oxidizing atmospheres.Keywords: Micro-tomography, Porous media, Ablation

Computer-Aided Design/Computer-Assisted Manufacture Monolithic Restorations for Severely Worn Dentition: A Case History Report.

PubMed

Abou-Ayash, Samir; Boldt, Johannes; Vuck, Alexander

Full-arch rehabilitation of patients with severe tooth wear due to parafunctional behavior is a challenge for dentists and dental technicians, especially when a highly esthetic outcome is desired. A variety of different treatment options and prosthetic materials are available for such a clinical undertaking. The ongoing progress of computer-aided design/computer-assisted manufacture technologies in combination with all-ceramic materials provides a predictable workflow for these complex cases. This case history report describes a comprehensive, step-by-step treatment protocol leading to an optimally predictable treatment outcome for an esthetically compromised patient.

Properties of Vector Preisach Models

NASA Technical Reports Server (NTRS)

Kahler, Gary R.; Patel, Umesh D.; Torre, Edward Della

2004-01-01

This paper discusses rotational anisotropy and rotational accommodation of magnetic particle tape. These effects have a performance impact during the reading and writing of the recording process. We introduce the reduced vector model as the basis for the computations. Rotational magnetization models must accurately compute the anisotropic characteristics of ellipsoidally magnetizable media. An ellipticity factor is derived for these media that computes the two-dimensional magnetization trajectory for all applied fields. An orientation correction must be applied to the computed rotational magnetization. For isotropic materials, an orientation correction has been developed and presented. For anisotropic materials, an orientation correction is introduced.

Vision 2040: A Roadmap for Integrated, Multiscale Modeling and Simulation of Materials and Systems

NASA Technical Reports Server (NTRS)

Liu, Xuan; Furrer, David; Kosters, Jared; Holmes, Jack

2018-01-01

Over the last few decades, advances in high-performance computing, new materials characterization methods, and, more recently, an emphasis on integrated computational materials engineering (ICME) and additive manufacturing have been a catalyst for multiscale modeling and simulation-based design of materials and structures in the aerospace industry. While these advances have driven significant progress in the development of aerospace components and systems, that progress has been limited by persistent technology and infrastructure challenges that must be overcome to realize the full potential of integrated materials and systems design and simulation modeling throughout the supply chain. As a result, NASA's Transformational Tools and Technology (TTT) Project sponsored a study (performed by a diverse team led by Pratt & Whitney) to define the potential 25-year future state required for integrated multiscale modeling of materials and systems (e.g., load-bearing structures) to accelerate the pace and reduce the expense of innovation in future aerospace and aeronautical systems. This report describes the findings of this 2040 Vision study (e.g., the 2040 vision state; the required interdependent core technical work areas, Key Element (KE); identified gaps and actions to close those gaps; and major recommendations) which constitutes a community consensus document as it is a result of over 450 professionals input obtain via: 1) four society workshops (AIAA, NAFEMS, and two TMS), 2) community-wide survey, and 3) the establishment of 9 expert panels (one per KE) consisting on average of 10 non-team members from academia, government and industry to review, update content, and prioritize gaps and actions. The study envisions the development of a cyber-physical-social ecosystem comprised of experimentally verified and validated computational models, tools, and techniques, along with the associated digital tapestry, that impacts the entire supply chain to enable cost-effective, rapid, and revolutionary design of fit-for-purpose materials, components, and systems. Although the vision focused on aeronautics and space applications, it is believed that other engineering communities (e.g., automotive, biomedical, etc.) can benefit as well from the proposed framework with only minor modifications. Finally, it is TTT's hope and desire that this vision provides the strategic guidance to both public and private research and development decision makers to make the proposed 2040 vision state a reality and thereby provide a significant advancement in the United States global competitiveness.

Marginal adaptation of full-coverage CAD/CAM restorations: in vitro study using a non-destructive method.

PubMed

Romeo, E; Iorio, M; Storelli, S; Camandona, M; Abati, S

2009-03-01

Marginal fit of full-coverage crowns is a major requirement for long term success of this kind of restorations. The purpose of the study was to verify the marginal adaptation of computer assisted design (CAD)/computer assisted manufacturing (CAM) crowns on prepared teeth and on plaster dies. Four couples of materials: zirconia-ceramic veneering (DC-Zircon, DCS Dental, Allschwill, CH/Cercon S, Degussa, DeguDent GmbH, Hanau, Germany), fiber-reinforced composite-composite veneering (DC-Tell, DCS Dental/Gradia, GC Europe, LEuven, Belgium), titanium-ceramic veneering (DC Titan, DCS Dental/Tikrom, Orotig, Verona, Italy) and titanium-composite veneering (DC Titan, DCS Dental/Gradia, GC Europe) were evaluated following the guidelines provided by ADA specific #8. Five crowns were fabricated for each material. Marginal gap values were measured at four points (0 degrees, 90 degrees, 180 degrees and 270 degrees starting from the centre of the vestibular surface) around the finishing line, on prepared teeth and on plaster dies at each step of the fabrication process. Digital photographs were taken at each reference point and a computer software was used to measure the amount of marginal discrepancy in microm. Statistical analysis was performed using t test at 95 percent confidence interval. All the tested materials, except for fiber-reinforced composite, show a marginal adaptation within the limits of ADA specification (25-40 microm). The application of veneering material causes decay in marginal adaptation, except for fiber-reinforced composite. Within the limitations of this study, it was concluded that marginal fit of CAD/CAM restoration is within the limits considered clinically acceptable by ADA specification #8. From the results of this in vitro study, it can be stated that CAD/CAM crowns produced with DCS system show a marginal adaptation within the limits of ADA specific #8, therefore milled CAD/CAM crowns can be considered a good alternative to more traditional waxing-investing-casting technique.

An Evaluation of Computer-based Instruction in Microbiology.

ERIC Educational Resources Information Center

Merkel, Susan M.; Walman, Laura B.; Leventhal, Jeremy S.

2000-01-01

Discusses whether computer-based instructional materials improve student learning. Evaluates a computer-based hypermedia tutorial that was delivered over a web site. (Contains 24 references.) (Author/YDS)