Cybermaterials: materials by design and accelerated insertion of materials

Science.gov (United States)

Xiong, Wei; Olson, Gregory B.

2016-02-01

Cybermaterials innovation entails an integration of Materials by Design and accelerated insertion of materials (AIM), which transfers studio ideation into industrial manufacturing. By assembling a hierarchical architecture of integrated computational materials design (ICMD) based on materials genomic fundamental databases, the ICMD mechanistic design models accelerate innovation. We here review progress in the development of linkage models of the process-structure-property-performance paradigm, as well as related design accelerating tools. Extending the materials development capability based on phase-level structural control requires more fundamental investment at the level of the Materials Genome, with focus on improving applicable parametric design models and constructing high-quality databases. Future opportunities in materials genomic research serving both Materials by Design and AIM are addressed.

Materials design and development of functional materials for industry

International Nuclear Information System (INIS)

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

2008-01-01

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

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

CERN Document Server

Runge, Keith; Muralidharan, Krishna

2016-01-01

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

Virtual Reality for Materials Design Laboratory

Data.gov (United States)

Federal Laboratory Consortium — The purpose is to research and develop materials through applied virtual reality to enable interactive "materials-by-design." Extensive theoretical and computational...

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

International Nuclear Information System (INIS)

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

2014-01-01

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

Design Anthropology, Emerging Technologies and Alternative Computational Futures

DEFF Research Database (Denmark)

Smith, Rachel Charlotte

Emerging technologies are providing a new field for design anthropological inquiry that unite experiences, imaginaries and materialities in complex way and demands new approaches to developing sustainable computational futures.......Emerging technologies are providing a new field for design anthropological inquiry that unite experiences, imaginaries and materialities in complex way and demands new approaches to developing sustainable computational futures....

Computational materials design for energy applications

Science.gov (United States)

Ozolins, Vidvuds

2013-03-01

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

Computational protein design: a review

International Nuclear Information System (INIS)

Coluzza, Ivan

2017-01-01

Proteins are one of the most versatile modular assembling systems in nature. Experimentally, more than 110 000 protein structures have been identified and more are deposited every day in the Protein Data Bank. Such an enormous structural variety is to a first approximation controlled by the sequence of amino acids along the peptide chain of each protein. Understanding how the structural and functional properties of the target can be encoded in this sequence is the main objective of protein design. Unfortunately, rational protein design remains one of the major challenges across the disciplines of biology, physics and chemistry. The implications of solving this problem are enormous and branch into materials science, drug design, evolution and even cryptography. For instance, in the field of drug design an effective computational method to design protein-based ligands for biological targets such as viruses, bacteria or tumour cells, could give a significant boost to the development of new therapies with reduced side effects. In materials science, self-assembly is a highly desired property and soon artificial proteins could represent a new class of designable self-assembling materials. The scope of this review is to describe the state of the art in computational protein design methods and give the reader an outline of what developments could be expected in the near future. (topical review)

Computational Materials Science | Materials Science | NREL

Science.gov (United States)

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

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

International Nuclear Information System (INIS)

Wang, Shuang; Brigham, John C

2012-01-01

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

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

Science.gov (United States)

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

2017-02-01

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

Design to Robotic Production for Informed Materialization Processes

Directory of Open Access Journals (Sweden)

Sina Mostafavi

2017-12-01

Full Text Available Design to Robotic Production (D2RP establishes links between digital design and production in order to achieve informed materialization at an architectural scale. D2RP research is being discussed under the computation, automation and materialization themes, by reference to customizable digital design means, robotic fabrication setups and informed materialization strategies implemented by the Robotic Building group at Hyperbody, TU Delft.

Design and analysis of sustainable computer mouse using design for disassembly methodology

Science.gov (United States)

Roni Sahroni, Taufik; Fitri Sukarman, Ahmad; Agung Mahardini, Karunia

2017-12-01

This paper presents the design and analysis of computer mouse using Design for Disassembly methodology. Basically, the existing computer mouse model consist a number of unnecessary part that cause the assembly and disassembly time in production. The objective of this project is to design a new computer mouse based on Design for Disassembly (DFD) methodology. The main methodology of this paper was proposed from sketch generation, concept selection, and concept scoring. Based on the design screening, design concept B was selected for further analysis. New design of computer mouse is proposed using fastening system. Furthermore, three materials of ABS, Polycarbonate, and PE high density were prepared to determine the environmental impact category. Sustainable analysis was conducted using software SolidWorks. As a result, PE High Density gives the lowers amount in the environmental category with great maximum stress value.

Computational Chemistry Toolkit for Energetic Materials Design

Science.gov (United States)

2006-11-01

industry are aggressively engaged in efforts to develop multiscale modeling and simulation methodologies to model and analyze complex phenomena across...energetic materials design. It is hoped that this toolkit will evolve into a collection of well-integrated multiscale modeling methodologies...Experimenta Theoreticala This Work 1-5-Diamino-4- methyl- tetrazolium nitrate 8.4 41.7 47.5 1-5-Diamino-4- methyl- tetrazolium azide 138.1 161.6

Optimizing a reconfigurable material via evolutionary computation

Science.gov (United States)

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

2015-08-01

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

7th International Conference on Design Computing and Cognition

CERN Document Server

2017-01-01

This book gathers the peer-reviewed and revised versions of papers from the Seventh International Conference on Design Computing and Cognition (DCC'16), held at Northwestern University, Evanston (Chicago), USA, from 27–29 June 2016. The material presented here reflects cutting-edge design research with a focus on artificial intelligence, cognitive science and computational theories. The papers are grouped under the following nine headings, describing advances in theory and applications alike and demonstrating the depth and breadth of design computing and design cognition: Design Creativity; Design Cognition - Design Approaches; Design Support; Design Grammars; Design Cognition - Design Behaviors; Design Processes; Design Synthesis; Design Activity and Design Knowledge. The book will be of particular interest to researchers, developers and users of advanced computation in design across all disciplines, and to all readers who need to gain a better understanding of designing.

Research Update: Computational materials discovery in soft matter

Directory of Open Access Journals (Sweden)

Tristan Bereau

2016-05-01

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

Computational design of rolling bearings

CERN Document Server

Nguyen-Schäfer, Hung

2016-01-01

This book comprehensively presents the computational design of rolling bearings dealing with many interdisciplinary difficult working fields. They encompass elastohydrodynamics (EHD), Hertzian contact theory, oil-film thickness in elastohydrodynamic lubrication (EHL), bearing dynamics, tribology of surface textures, fatigue failure mechanisms, fatigue lifetimes of rolling bearings and lubricating greases, Weibull distribution, rotor balancing, and airborne noises (NVH) in the rolling bearings. Furthermore, the readers are provided with hands-on essential formulas based on the up-to-date DIN ISO norms and helpful examples for computational design of rolling bearings. The topics are intended for undergraduate and graduate students in mechanical and material engineering, research scientists, and practicing engineers who want to understand the interactions between these working fields and to know how to design the rolling bearings for automotive industry and many other industries.

CAAD as Computer-Activated Architectural Design

DEFF Research Database (Denmark)

Galle, Per

1998-01-01

In a brief sketch, drawing on a general philosophical conception of human interaction with the world, the architectural design process is analysed in terms of two kinds of human action: interpretation and production. Both of these are seen as establishing a link between mental and material entities....... On this background two alternative roles of computers in computer-aided architectural design (CAAD) are distinguished: a passive and a more active role, where in the latter case, the computer’s capacity for symbol manipulation is utilized to influence design thinking actively. The analysis offered in this paper may...... serve at least two purposes: to provide a conceptual machinery for research and reflection on CAAD, and to clarify the notion of ‘artificial intelligence’ in the light of architectural design....

Computer design of porous active materials at different dimensional scales

Science.gov (United States)

Nasedkin, Andrey

2017-12-01

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

6th International Conference on Design Computing and Cognition

CERN Document Server

Hanna, Sean

2015-01-01

This book details the state-of-the-art of research and development in design computing and design cognition. It features more than 35 papers that were presented at the Sixth International Conference on Design Computing and Cognition, DCC’14, held at University College, London, UK. Inside, readers will find the work of expert researchers and practitioners that explores both advances in theory and application as well as demonstrates the depth and breadth of design computing and design cognition. This interdisciplinary coverage, which includes material from international research groups, examines design synthesis, design cognition, design creativity, design processes, design theory, design grammars, design support, and design ideation. Overall, the papers provide a bridge between design computing and design cognition. The confluence of these two fields continues to build the foundation for further advances and leads to an increased understanding of design as an activity whose influence continues to spread. ...

Materials by design

International Nuclear Information System (INIS)

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

1986-01-01

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

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

Science.gov (United States)

Vekli, Gülsah Sezen; Çimer, Atilla

2017-01-01

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

Computer-aided design and computer science technology

Science.gov (United States)

Fulton, R. E.; Voigt, S. J.

1976-01-01

A description is presented of computer-aided design requirements and the resulting computer science advances needed to support aerospace design. The aerospace design environment is examined, taking into account problems of data handling and aspects of computer hardware and software. The interactive terminal is normally the primary interface between the computer system and the engineering designer. Attention is given to user aids, interactive design, interactive computations, the characteristics of design information, data management requirements, hardware advancements, and computer science developments.

Review of ASME-NH Design Materials for Creep-Fatigue

International Nuclear Information System (INIS)

Koo, Gyeong Hoi; Kim, Jong Bum

2010-01-01

To review and recommend the candidate design materials for the Sodium-Cooled Fast Reactor, the material sensitivity evaluations by the comparison of design data between the ASME-NH materials were performed by using the SIE ASME-NH computer program implementing the material database of the ASME-NH. The design material data provided by the ASME-NH code are the elastic modulus and yield Strength, Time-Independent Allowable Stress Intensity value, time-dependent allowable stress intensity value, expected minimum stress-to rupture value, stress rupture Factors for weldment, isochronous stress-strain curves, and design fatigue curves. Among these, the data related with the creep-fatigue evaluation are investigated in this study

The computer-aided design of rubber-metal products

Directory of Open Access Journals (Sweden)

Pavlo S. Shvets

2015-12-01

Full Text Available The important problem in design of rubber-metal products is the optimization of their mass without sacrificing of proportionality factor is in the limits of standard. Aim: The aim of this work is to improve the computer-aided systems by development and implementation of improved optimization method in rubber-metal CAD systems for designers based on the reverse optimization. Materials and Methods: The paper studies the matters of computer-aided structural design of technical composite products composed of anisotropic materials that are essentially different in properties. Results: The structure of CAD systems for designers solving the problems of such design is offered and the work principles of its subsystems are described. It is shown that complicated systems optimization in CAD systems must consider as restrictions the entitative connection between separate elements of these systems within the area of the optimizing arguments. Conclusions: The problem of the “reverse” optimization when objective functions are the connectivity area parameters is considered. In many cases, this allows receiving solutions that are more effective during the computer-aided design process. The developed CAD system for designers was used during the production of rubber-metal shock absorbers at the Odessa Rubber Technical Articles Plant. The positive technical and economic effect was obtained.

Torsional strength of computer-aided design/computer-aided manufacturing-fabricated esthetic orthodontic brackets.

Science.gov (United States)

Alrejaye, Najla; Pober, Richard; Giordano Ii, Russell

2017-01-01

To fabricate orthodontic brackets from esthetic materials and determine their fracture resistance during archwire torsion. Computer-aided design/computer-aided manufacturing technology (Cerec inLab, Sirona) was used to mill brackets with a 0.018 × 0.025-inch slot. Materials used were Paradigm MZ100 and Lava Ultimate resin composite (3M ESPE), Mark II feldspathic porcelain (Vita Zahnfabrik), and In-Ceram YZ zirconia (Vita Zahnfabrik). Ten brackets of each material were subjected to torque by a 0.018 × 0.025-inch stainless steel archwire (G&H) using a specially designed apparatus. The average moments and degrees of torsion necessary to fracture the brackets were determined and compared with those of commercially available alumina brackets, Mystique MB (Dentsply GAC). The YZ brackets were statistically significantly stronger than any other tested material in their resistance to torsion (P brackets. Resistance of MZ100 and Lava Ultimate composite resin brackets to archwire torsion was comparable to commercially available alumina ceramic brackets.

Computational Amphiphilic Materials for Drug Delivery

Directory of Open Access Journals (Sweden)

Naresh eThota

2015-10-01

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

Giga-voxel computational morphogenesis for structural design

Science.gov (United States)

Aage, Niels; Andreassen, Erik; Lazarov, Boyan S.; Sigmund, Ole

2017-10-01

In the design of industrial products ranging from hearing aids to automobiles and aeroplanes, material is distributed so as to maximize the performance and minimize the cost. Historically, human intuition and insight have driven the evolution of mechanical design, recently assisted by computer-aided design approaches. The computer-aided approach known as topology optimization enables unrestricted design freedom and shows great promise with regard to weight savings, but its applicability has so far been limited to the design of single components or simple structures, owing to the resolution limits of current optimization methods. Here we report a computational morphogenesis tool, implemented on a supercomputer, that produces designs with giga-voxel resolution—more than two orders of magnitude higher than previously reported. Such resolution provides insights into the optimal distribution of material within a structure that were hitherto unachievable owing to the challenges of scaling up existing modelling and optimization frameworks. As an example, we apply the tool to the design of the internal structure of a full-scale aeroplane wing. The optimized full-wing design has unprecedented structural detail at length scales ranging from tens of metres to millimetres and, intriguingly, shows remarkable similarity to naturally occurring bone structures in, for example, bird beaks. We estimate that our optimized design corresponds to a reduction in mass of 2-5 per cent compared to currently used aeroplane wing designs, which translates into a reduction in fuel consumption of about 40-200 tonnes per year per aeroplane. Our morphogenesis process is generally applicable, not only to mechanical design, but also to flow systems, antennas, nano-optics and micro-systems.

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

Energy Technology Data Exchange (ETDEWEB)

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

2015-02-28

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

Computational Discovery of Materials Using the Firefly Algorithm

Science.gov (United States)

Avendaño-Franco, Guillermo; Romero, Aldo

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

Basic design of parallel computational program for probabilistic structural analysis

International Nuclear Information System (INIS)

Kaji, Yoshiyuki; Arai, Taketoshi; Gu, Wenwei; Nakamura, Hitoshi

1999-06-01

In our laboratory, for 'development of damage evaluation method of structural brittle materials by microscopic fracture mechanics and probabilistic theory' (nuclear computational science cross-over research) we examine computational method related to super parallel computation system which is coupled with material strength theory based on microscopic fracture mechanics for latent cracks and continuum structural model to develop new structural reliability evaluation methods for ceramic structures. This technical report is the review results regarding probabilistic structural mechanics theory, basic terms of formula and program methods of parallel computation which are related to principal terms in basic design of computational mechanics program. (author)

Basic design of parallel computational program for probabilistic structural analysis

Energy Technology Data Exchange (ETDEWEB)

Kaji, Yoshiyuki; Arai, Taketoshi [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment; Gu, Wenwei; Nakamura, Hitoshi

1999-06-01

In our laboratory, for `development of damage evaluation method of structural brittle materials by microscopic fracture mechanics and probabilistic theory` (nuclear computational science cross-over research) we examine computational method related to super parallel computation system which is coupled with material strength theory based on microscopic fracture mechanics for latent cracks and continuum structural model to develop new structural reliability evaluation methods for ceramic structures. This technical report is the review results regarding probabilistic structural mechanics theory, basic terms of formula and program methods of parallel computation which are related to principal terms in basic design of computational mechanics program. (author)

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

Energy Technology Data Exchange (ETDEWEB)

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

1997-04-01

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

Crystal growth and computational materials science

International Nuclear Information System (INIS)

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

2012-01-01

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

[INVITED] Computational intelligence for smart laser materials processing

Science.gov (United States)

Casalino, Giuseppe

2018-03-01

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

Computing and Material

DEFF Research Database (Denmark)

Ramsgaard Thomsen, Mette; Tamke, Martin

2013-01-01

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

Study of New Materials Design based on Hadoop

Directory of Open Access Journals (Sweden)

Wu Jun

2016-01-01

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

Computer-Aided Design in Further Education.

Science.gov (United States)

Ingham, Peter, Ed.

This publication updates the 1982 occasional paper that was intended to foster staff awareness and assist colleges in Great Britain considering the use of computer-aided design (CAD) material in engineering courses. The paper begins by defining CAD and its place in the Integrated Business System with a brief discussion of the effect of CAD on the…

Computational approaches to energy materials

CERN Document Server

Catlow, Richard; Walsh, Aron

2013-01-01

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

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

Directory of Open Access Journals (Sweden)

Amare Matebu

2014-12-01

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

MDTS: automatic complex materials design using Monte Carlo tree search

Science.gov (United States)

Dieb, Thaer M.; Ju, Shenghong; Yoshizoe, Kazuki; Hou, Zhufeng; Shiomi, Junichiro; Tsuda, Koji

2017-12-01

Complex materials design is often represented as a black-box combinatorial optimization problem. In this paper, we present a novel python library called MDTS (Materials Design using Tree Search). Our algorithm employs a Monte Carlo tree search approach, which has shown exceptional performance in computer Go game. Unlike evolutionary algorithms that require user intervention to set parameters appropriately, MDTS has no tuning parameters and works autonomously in various problems. In comparison to a Bayesian optimization package, our algorithm showed competitive search efficiency and superior scalability. We succeeded in designing large Silicon-Germanium (Si-Ge) alloy structures that Bayesian optimization could not deal with due to excessive computational cost. MDTS is available at https://github.com/tsudalab/MDTS.

High-throughput theoretical design of lithium battery materials

International Nuclear Information System (INIS)

Ling Shi-Gang; Gao Jian; Xiao Rui-Juan; Chen Li-Quan

2016-01-01

The rapid evolution of high-throughput theoretical design schemes to discover new lithium battery materials is reviewed, including high-capacity cathodes, low-strain cathodes, anodes, solid state electrolytes, and electrolyte additives. With the development of efficient theoretical methods and inexpensive computers, high-throughput theoretical calculations have played an increasingly important role in the discovery of new materials. With the help of automatic simulation flow, many types of materials can be screened, optimized and designed from a structural database according to specific search criteria. In advanced cell technology, new materials for next generation lithium batteries are of great significance to achieve performance, and some representative criteria are: higher energy density, better safety, and faster charge/discharge speed. (topical review)

Giga-voxel computational morphogenesis for structural design

DEFF Research Database (Denmark)

Aage, Niels; Andreassen, Erik; Lazarov, Boyan Stefanov

2017-01-01

In the design of industrial products ranging from hearing aidsto automobiles and aeroplanes, material is distributed so as to maximize the performance and minimize the cost. Historically, human intuition and insight have driven the evolution of mechanical design, recently assisted by computer...... aeroplane wing designs, which translates into are duction in fuel consumption of about 40–200 tonnes per year per aeroplane. Our morphogenesis process is generally applicable, not only to mechanical design, but also to flow systems3, antennas4,nano-optics5 and micro-systems6,7...

Designed materials: what and how

Science.gov (United States)

Mazumder, Jyotirmoy; Dutta, Debasish; Ghosh, Amit K.; Kikuchi, Noboru

2003-03-01

Quest for a material to suit the service performance is almost as old as human civilization. So far materials engineers have developed a series of alloys, polymers, ceramics, and composites to serve many of the performance requirements in a modern society. However, challenges appear when one needs to satisfy more than one boundary condition. For example, a component with negative Coefficient of Thermal Expansion (CTE) using a ductile metal was almost impossible until recently. Synthesis of various technologies such as Direct Metal Deposition (DMD) Homogenization Design Method (HDM) and mutli material Computer Aided Design (CAD) was necessary to achieve this goal. Rapid fabrication of three-dimensional shapes of engineering materials such as H13 tool steel and nickel super alloys are now possible using Direct Materials Deposition (DMD) technique as well as similar techniques such as Light Engineered New Shaping (LENS) or Directed Light Fabrication (DLF). However, DMD has closed loop capability that enables better dimension and thermal cycle control. This enables one to deposit different material at different pixels with a given height directly from a CAD drawing. The feedback loop also controls the thermal cycle. H13 tool steel is one of the difficult alloys for deposition due to residual stress accumulation from martensitic transformation. However, it is the material of choice for the die and tool industry. DMD has demonstrated successful fabrication of complicated shapes and dies and tools, even with H13 alloys. This process also offers copper chill blocks and water-cooling channels as the integral part of the tool. On the other hand ZrO2 was co-deposited with nickel super alloys using DMD. Flexibility of the process is enormous and essentially it is an enabling technology to marterialize many a design. Using DMD in conjunction with HDM and multi-material CAD, one can produce components with predetermined performance such as negative co-efficient of expansion, by

Continuous Materiality: Through a Hierarchy of Computational Codes

Directory of Open Access Journals (Sweden)

Jichen Zhu

2008-01-01

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2014-01-28

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

Introduction Of Computational Materials Science

International Nuclear Information System (INIS)

Lee, Jun Geun

2006-08-01

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

Computational design of surfaces, nanostructures and optoelectronic materials

Science.gov (United States)

Choudhary, Kamal

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

Computational Protein Design

DEFF Research Database (Denmark)

Johansson, Kristoffer Enøe

Proteins are the major functional group of molecules in biology. The impact of protein science on medicine and chemical productions is rapidly increasing. However, the greatest potential remains to be realized. The fi eld of protein design has advanced computational modeling from a tool of support...... to a central method that enables new developments. For example, novel enzymes with functions not found in natural proteins have been de novo designed to give enough activity for experimental optimization. This thesis presents the current state-of-the-art within computational design methods together...... with a novel method based on probability theory. With the aim of assembling a complete pipeline for protein design, this work touches upon several aspects of protein design. The presented work is the computational half of a design project where the other half is dedicated to the experimental part...

Yield asymmetry design of magnesium alloys by integrated computational materials engineering

Energy Technology Data Exchange (ETDEWEB)

Li, Dongsheng [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Joshi, Vineet [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Lavender, Curt [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Khaleel, Mohammad [Qatar Foundation Research adn Development (Qatar); Ahzi, Said [Univ. of Strasbourg (France)

2013-11-01

Deformation asymmetry of magnesium alloys is an important factor on machine design in the automobile industry. Represented by the ratio of compressive yield stress (CYS) against tensile yield stress (TYS), deformation asymmetry is strongly related to texture and grain size. A polycrystalline viscoplasticity model, modified intermediate Φ-model, is used to predict the deformation behavior of magnesium alloys with different grain sizes. Validated with experimental results, integrated computational materials engineering is applied to find out the route in achieving desired asymmetry via thermomechanical processing. For example, CYS/TYS in rolled texture is smaller than 1 under different loading directions. In other textures, such as extruded texture, CYS/TYS is large along the normal direction. Starting from rolled texture, asymmetry will increase to close to 1 along the rolling direction after being compressed to a strain of 0.2. Our modified Φ-model also shows that grain refinement increases CYS/TYS. Along with texture control, grain refinement also can optimize the yield asymmetry. After the grain size decreases to a critical value, CYS/TYS reaches to 1 because CYS increases much faster than TYS. By tailoring the microstructure using texture control and grain refinement, it is achievable to optimize yield asymmetry in wrought magnesium alloys.

Materials Frontiers to Empower Quantum Computing

Energy Technology Data Exchange (ETDEWEB)

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

2015-06-11

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

Computational design of RNAs with complex energy landscapes.

Science.gov (United States)

Höner zu Siederdissen, Christian; Hammer, Stefan; Abfalter, Ingrid; Hofacker, Ivo L; Flamm, Christoph; Stadler, Peter F

2013-12-01

RNA has become an integral building material in synthetic biology. Dominated by their secondary structures, which can be computed efficiently, RNA molecules are amenable not only to in vitro and in vivo selection, but also to rational, computation-based design. While the inverse folding problem of constructing an RNA sequence with a prescribed ground-state structure has received considerable attention for nearly two decades, there have been few efforts to design RNAs that can switch between distinct prescribed conformations. We introduce a user-friendly tool for designing RNA sequences that fold into multiple target structures. The underlying algorithm makes use of a combination of graph coloring and heuristic local optimization to find sequences whose energy landscapes are dominated by the prescribed conformations. A flexible interface allows the specification of a wide range of design goals. We demonstrate that bi- and tri-stable "switches" can be designed easily with moderate computational effort for the vast majority of compatible combinations of desired target structures. RNAdesign is freely available under the GPL-v3 license. Copyright © 2013 Wiley Periodicals, Inc.

ICAN Computer Code Adapted for Building Materials

Science.gov (United States)

Murthy, Pappu L. N.

1997-01-01

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2010-10-22

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

Computational composites

DEFF Research Database (Denmark)

Vallgårda, Anna K. A.; Redström, Johan

2007-01-01

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

[Clinical skills and outcomes of chair-side computer aided design and computer aided manufacture system].

Science.gov (United States)

Yu, Q

2018-04-09

Computer aided design and computer aided manufacture (CAD/CAM) technology is a kind of oral digital system which is applied to clinical diagnosis and treatment. It overturns the traditional pattern, and provides a solution to restore defect tooth quickly and efficiently. In this paper we mainly discuss the clinical skills of chair-side CAD/CAM system, including tooth preparation, digital impression, the three-dimensional design of prosthesis, numerical control machining, clinical bonding and so on, and review the outcomes of several common kinds of materials at the same time.

Computer-assisted design/computer-assisted manufacturing systems: A revolution in restorative dentistry

Directory of Open Access Journals (Sweden)

Arbaz Sajjad

2016-01-01

Full Text Available For the better part of the past 20 years, dentistry has seen the development of many new all-ceramic materials and restorative techniques fueled by the desire to capture the ever elusive esthetic perfection. This has resulted in the fusion of the latest in material science and the pen ultimate in computer-assisted design/computer-assisted manufacturing (CAD/CAM technology. This case report describes the procedure for restoring the esthetic appearance of both the left and right maxillary peg-shaped lateral incisors with a metal-free sintered finely structured feldspar ceramic material using the latest laboratory CAD/CAM system. The use of CAD/CAM technology makes it possible to produce restorations faster with precision- fit and good esthetics overcoming the errors associated with traditional ceramo-metal technology. The incorporation of this treatment modality would mean that the dentist working procedures will have to be adapted in the methods of CAD/CAM technology.

Computer-Aided Design/Computer-Assisted Manufacture Monolithic Restorations for Severely Worn Dentition: A Case History Report.

Science.gov (United States)

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.

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

Science.gov (United States)

Juntavee, Niwut; Juntavee, Apa; Saensutthawijit, Phuwiwat

2018-02-01

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

Timber Curtain: Designing with material capabilities

DEFF Research Database (Denmark)

Lahmy, Maya; Larsen, Niels Martin

2015-01-01

of the generative phase to fabrication of the artefact. Brought together by various conceptual and structural elements the Timber Curtain forms a 4.5 x 2.5 x 0.5 m construct of assembled wood components, digitally crafted through advanced production techniques. Concerned with materiality and processing of the wood......Timber Curtain explores relations between digital precision and material indeterminacy. It is an installation engaging spatially through its presence as a 1:1 architectural component as well as it is exploring novel technologies in the architectural design process from the very beginning...... an associative digital model that could gather and compute in put from material behaviour and out put manufacturing data was scripted. This method enables material capacity to be pushed to the limit of its performance allowing novel sensuous and structural qualities to emerge. The method is developed with use...

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

Science.gov (United States)

Marzari, Nicola

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

Recent advances in the reconstruction of cranio-maxillofacial defects using computer-aided design/computer-aided manufacturing.

Science.gov (United States)

Oh, Ji-Hyeon

2018-12-01

With the development of computer-aided design/computer-aided manufacturing (CAD/CAM) technology, it has been possible to reconstruct the cranio-maxillofacial defect with more accurate preoperative planning, precise patient-specific implants (PSIs), and shorter operation times. The manufacturing processes include subtractive manufacturing and additive manufacturing and should be selected in consideration of the material type, available technology, post-processing, accuracy, lead time, properties, and surface quality. Materials such as titanium, polyethylene, polyetheretherketone (PEEK), hydroxyapatite (HA), poly-DL-lactic acid (PDLLA), polylactide-co-glycolide acid (PLGA), and calcium phosphate are used. Design methods for the reconstruction of cranio-maxillofacial defects include the use of a pre-operative model printed with pre-operative data, printing a cutting guide or template after virtual surgery, a model after virtual surgery printed with reconstructed data using a mirror image, and manufacturing PSIs by directly obtaining PSI data after reconstruction using a mirror image. By selecting the appropriate design method, manufacturing process, and implant material according to the case, it is possible to obtain a more accurate surgical procedure, reduced operation time, the prevention of various complications that can occur using the traditional method, and predictive results compared to the traditional method.

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

Science.gov (United States)

Inagaki, Taichi; Ishida, Toyokazu

2016-09-14

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

A conceptual gamma shield design using the DRP model computation

Energy Technology Data Exchange (ETDEWEB)

Ahmad, E E [Reactor Department, Nuclear Research Center, Atomic Energy Authority, Cairo (Egypt); Rahman, F A [National Center of Nuclear Safety and Radiation Control, Atomic Energy Authority, Cairo (Egypt)

1997-12-31

The purpose of this investigation is to assess basic areas of concern in the development of reactor shielding conceptual design calculations. A spherical shield model composed of low carbon steel and lead have been constructed to surround a Co-60 gamma point source. two alternative configurations have been considered in the model computation. The numerical calculations have been performed using both the ANISN code and DRP model computation together with the DLC 75-Bugle 80 data library. A resume of results for deep penetration in different shield materials with different packing densities is presented and analysed. The results showed that the gamma fluxes attenuation is increased with increasing distribution the packing density of the shield material which reflects its importance of considering it as a safety parameter in shielding design. 3 figs.

The automated design of materials far from equilibrium

Science.gov (United States)

Miskin, Marc Z.

Automated design is emerging as a powerful concept in materials science. By combining computer algorithms, simulations, and experimental data, new techniques are being developed that start with high level functional requirements and identify the ideal materials that achieve them. This represents a radically different picture of how materials become functional in which technological demand drives material discovery, rather than the other way around. At the frontiers of this field, materials systems previously considered too complicated can start to be controlled and understood. Particularly promising are materials far from equilibrium. Material robustness, high strength, self-healing and memory are properties displayed by several materials systems that are intrinsically out of equilibrium. These and other properties could be revolutionary, provided they can first be controlled. This thesis conceptualizes and implements a framework for designing materials that are far from equilibrium. We show how, even in the absence of a complete physical theory, design from the top down is possible and lends itself to producing physical insight. As a prototype system, we work with granular materials: collections of athermal, macroscopic identical objects, since these materials function both as an essential component of industrial processes as well as a model system for many non-equilibrium states of matter. We show that by placing granular materials in the context of design, benefits emerge simultaneously for fundamental and applied interests. As first steps, we use our framework to design granular aggregates with extreme properties like high stiffness, and softness. We demonstrate control over nonlinear effects by producing exotic aggregates that stiffen under compression. Expanding on our framework, we conceptualize new ways of thinking about material design when automatic discovery is possible. We show how to build rules that link particle shapes to arbitrary granular packing

Designs 2002 further computational and constructive design theory

CERN Document Server

2003-01-01

This volume is a sequel to the 1996 compilation, Computational and Constructive Design Theory. It contains research papers and surveys of recent research work on two closely related aspects of the study of combinatorial designs: design construction and computer-aided study of designs. Audience: This volume is suitable for researchers in the theory of combinatorial designs

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

Science.gov (United States)

McEvoy, M A; Correll, N

2015-03-20

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

Resilient computer system design

CERN Document Server

Castano, Victor

2015-01-01

This book presents a paradigm for designing new generation resilient and evolving computer systems, including their key concepts, elements of supportive theory, methods of analysis and synthesis of ICT with new properties of evolving functioning, as well as implementation schemes and their prototyping. The book explains why new ICT applications require a complete redesign of computer systems to address challenges of extreme reliability, high performance, and power efficiency. The authors present a comprehensive treatment for designing the next generation of computers, especially addressing safety-critical, autonomous, real time, military, banking, and wearable health care systems.   §  Describes design solutions for new computer system - evolving reconfigurable architecture (ERA) that is free from drawbacks inherent in current ICT and related engineering models §  Pursues simplicity, reliability, scalability principles of design implemented through redundancy and re-configurability; targeted for energy-,...

Computer organization and design the hardware/software interface

CERN Document Server

Patterson, David A

2013-01-01

The 5th edition of Computer Organization and Design moves forward into the post-PC era with new examples, exercises, and material highlighting the emergence of mobile computing and the cloud. This generational change is emphasized and explored with updated content featuring tablet computers, cloud infrastructure, and the ARM (mobile computing devices) and x86 (cloud computing) architectures. Because an understanding of modern hardware is essential to achieving good performance and energy efficiency, this edition adds a new concrete example, "Going Faster," used throughout the text to demonstrate extremely effective optimization techniques. Also new to this edition is discussion of the "Eight Great Ideas" of computer architecture. As with previous editions, a MIPS processor is the core used to present the fundamentals of hardware technologies, assembly language, computer arithmetic, pipelining, memory hierarchies and I/O. Optimization techniques featured throughout the text. It covers parallelism in depth with...

Biomimetic design processes in architecture: morphogenetic and evolutionary computational design

International Nuclear Information System (INIS)

Menges, Achim

2012-01-01

Design computation has profound impact on architectural design methods. This paper explains how computational design enables the development of biomimetic design processes specific to architecture, and how they need to be significantly different from established biomimetic processes in engineering disciplines. The paper first explains the fundamental difference between computer-aided and computational design in architecture, as the understanding of this distinction is of critical importance for the research presented. Thereafter, the conceptual relation and possible transfer of principles from natural morphogenesis to design computation are introduced and the related developments of generative, feature-based, constraint-based, process-based and feedback-based computational design methods are presented. This morphogenetic design research is then related to exploratory evolutionary computation, followed by the presentation of two case studies focusing on the exemplary development of spatial envelope morphologies and urban block morphologies. (paper)

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

Science.gov (United States)

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

2017-05-31

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

Analytical Design Package (ADP2): A computer aided engineering tool for aircraft transparency design

Science.gov (United States)

Wuerer, J. E.; Gran, M.; Held, T. W.

1994-01-01

The Analytical Design Package (ADP2) is being developed as a part of the Air Force Frameless Transparency Program (FTP). ADP2 is an integrated design tool consisting of existing analysis codes and Computer Aided Engineering (CAE) software. The objective of the ADP2 is to develop and confirm an integrated design methodology for frameless transparencies, related aircraft interfaces, and their corresponding tooling. The application of this methodology will generate high confidence for achieving a qualified part prior to mold fabrication. ADP2 is a customized integration of analysis codes, CAE software, and material databases. The primary CAE integration tool for the ADP2 is P3/PATRAN, a commercial-off-the-shelf (COTS) software tool. The open architecture of P3/PATRAN allows customized installations with different applications modules for specific site requirements. Integration of material databases allows the engineer to select a material, and those material properties are automatically called into the relevant analysis code. The ADP2 materials database will be composed of four independent schemas: CAE Design, Processing, Testing, and Logistics Support. The design of ADP2 places major emphasis on the seamless integration of CAE and analysis modules with a single intuitive graphical interface. This tool is being designed to serve and be used by an entire project team, i.e., analysts, designers, materials experts, and managers. The final version of the software will be delivered to the Air Force in Jan. 1994. The Analytical Design Package (ADP2) will then be ready for transfer to industry. The package will be capable of a wide range of design and manufacturing applications.

Digital design and computer architecture

CERN Document Server

Harris, David

2010-01-01

Digital Design and Computer Architecture is designed for courses that combine digital logic design with computer organization/architecture or that teach these subjects as a two-course sequence. Digital Design and Computer Architecture begins with a modern approach by rigorously covering the fundamentals of digital logic design and then introducing Hardware Description Languages (HDLs). Featuring examples of the two most widely-used HDLs, VHDL and Verilog, the first half of the text prepares the reader for what follows in the second: the design of a MIPS Processor. By the end of D

The Creativity Dimension of Instructional Materials Designed by Prospective Teachers: The Comparison across Domains

Directory of Open Access Journals (Sweden)

Ersoy Esen

2017-01-01

Full Text Available This study aims at revealing the creativity dimension of the materials designed and developed by the second year students studying at the department of Computer Education and Instructional Technology. A part of the participants has completed the process by designing materials in their own field, information technologies; while some of them have done so by designing materials in the field of mathematics. The data have been retrieved from an experimental study of 13 weeks. “Teaching Material Creativity Rubric” developed by the researchers, has been used as the data collection tool. The rubric has been developed in order to evaluate the creativity dimensions of products. While developing the rubric, the creative product evaluation dimensions of [14] have been a source of inspiration. The products developed by the students have been evaluated through the retrieved data, in terms of their creativity. The rubric developed includes Originality, Practicality & Sensibility, Productivity & Flexibility, Feasibility, Inclusiveness, and Insightfulness dimensions. In this research, the data of the aforementioned dimensions and sub-dimensions have been evaluated. The results present that the creativity level of the products on teaching information technologies, which have been developed by Computer Education and Instructional Technology (CEIT students, is high. It has been argued that the creativity of domain-specifically developed materials is higher, through literature. Keywords: Material Design in Computers, Mathematics Teaching, Originality, Applicability, Creativity, Creativity and Domainswords.

Computational Materials Repository

DEFF Research Database (Denmark)

Landis, David

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

Design of Computer Experiments

DEFF Research Database (Denmark)

Dehlendorff, Christian

The main topic of this thesis is design and analysis of computer and simulation experiments and is dealt with in six papers and a summary report. Simulation and computer models have in recent years received increasingly more attention due to their increasing complexity and usability. Software...... packages make the development of rather complicated computer models using predefined building blocks possible. This implies that the range of phenomenas that are analyzed by means of a computer model has expanded significantly. As the complexity grows so does the need for efficient experimental designs...... and analysis methods, since the complex computer models often are expensive to use in terms of computer time. The choice of performance parameter is an important part of the analysis of computer and simulation models and Paper A introduces a new statistic for waiting times in health care units. The statistic...

2-d and 1-d Nanomaterials Construction through Peptide Computational Design and Solution Assembly

Science.gov (United States)

Pochan, Darrin

Self-assembly of molecules is an attractive materials construction strategy due to its simplicity in application. By considering peptidic molecules in the bottom-up materials self-assembly design process, one can take advantage of inherently biomolecular attributes; intramolecular folding events, secondary structure, and electrostatic/H-bonding/hydrophobic interactions to define hierarchical material structure and consequent properties. Importantly, while biomimicry has been a successful strategy for the design of new peptide molecules for intermolecular assembly, computational tools have been developed to de novo design peptide molecules required for construction of pre-determined, desired nanostructures and materials. A new system comprised of coiled coil bundle motifs theoretically designed to assemble into designed, one and two-dimensional nanostructures will be introduced. The strategy provides the opportunity for arbitrary nanostructure formation, i.e. structures not observed in nature, with peptide molecules. Importantly, the desired nanostructure was chosen first while the peptides needed for coiled coil formation and subsequent nanomaterial formation were determined computationally. Different interbundle, two-dimensional nanostructures are stabilized by differences in amino acid composition exposed on the exterior of the coiled coil bundles. Computation was able to determine molecules required for different interbundle symmetries within two-dimensional sheets stabilized by subtle differences in amino acid composition of the inherent peptides. Finally, polymers were also created through covalent interactions between bundles that allowed formation of architectures spanning flexible network forming chains to ultra-stiff polymers, all with the same building block peptides. The success of the computational design strategy is manifested in the nanomaterial results as characterized by electron microscopy, scattering methods, and biophysical techniques. Support

Computational Design and Experimental Validation of New Thermal Barrier Systems

Energy Technology Data Exchange (ETDEWEB)

Guo, Shengmin; Yang, Shizhong; Khosravi, Ebrahim

2011-12-31

This project (10/01/2010-9/30/2013), “Computational Design and Experimental Validation of New Thermal Barrier Systems”, originates from Louisiana State University (LSU) Mechanical Engineering Department and Southern University (SU) Department of Computer Science. This proposal will directly support the technical goals specified in DE-FOA-0000248, Topic Area 3: Turbine Materials, by addressing key technologies needed to enable the development of advanced turbines and turbine-based systems that will operate safely and efficiently using coal-derived synthesis gases. We will develop novel molecular dynamics method to improve the efficiency of simulation on novel TBC materials; we will perform high performance computing (HPC) on complex TBC structures to screen the most promising TBC compositions; we will perform material characterizations and oxidation/corrosion tests; and we will demonstrate our new Thermal barrier coating (TBC) systems experimentally under Integrated gasification combined cycle (IGCC) environments. The durability of the coating will be examined using the proposed High Temperature/High Pressure Durability Test Rig under real syngas product compositions.

Framework for computer-aided systems design

International Nuclear Information System (INIS)

Esselman, W.H.

1992-01-01

Advanced computer technology, analytical methods, graphics capabilities, and expert systems contribute to significant changes in the design process. Continued progress is expected. Achieving the ultimate benefits of these computer-based design tools depends on successful research and development on a number of key issues. A fundamental understanding of the design process is a prerequisite to developing these computer-based tools. In this paper a hierarchical systems design approach is described, and methods by which computers can assist the designer are examined. A framework is presented for developing computer-based design tools for power plant design. These tools include expert experience bases, tutorials, aids in decision making, and tools to develop the requirements, constraints, and interactions among subsystems and components. Early consideration of the functional tasks is encouraged. Methods of acquiring an expert's experience base is a fundamental research problem. Computer-based guidance should be provided in a manner that supports the creativity, heuristic approaches, decision making, and meticulousness of a good designer

Computational Design and Characterization of New Battery Materials

DEFF Research Database (Denmark)

Mýrdal, Jón Steinar Garðarsson

. It is hoped that high energy dense Li-air batteries will be able to replace Li-ion batteries in the future. There are however number of challenge that need to be solved before that can happen. We have studied the growth and decomposition of Li2O2, which is the main discharge product of Li-O2batteries......This thesis is dedicated to the investigation and design of new functional materials for energy storage. The focus of the presented work is on components for the successful Li-ion and the promising Li-air batteries. First principle density function theory calculations are applied to screening...... electrolytes are believed to increase safety in Li based batteries as they would prevent metallic growth in the electrolyte. LiBH4 has a solid superionic conducting HT phase that is stable above 390 K. The HT phase can be stabilized at room temperature with substitution of I into the LiBH4 structure. Here we...

Algorithmic Mechanism Design of Evolutionary Computation.

Science.gov (United States)

Pei, Yan

2015-01-01

We consider algorithmic design, enhancement, and improvement of evolutionary computation as a mechanism design problem. All individuals or several groups of individuals can be considered as self-interested agents. The individuals in evolutionary computation can manipulate parameter settings and operations by satisfying their own preferences, which are defined by an evolutionary computation algorithm designer, rather than by following a fixed algorithm rule. Evolutionary computation algorithm designers or self-adaptive methods should construct proper rules and mechanisms for all agents (individuals) to conduct their evolution behaviour correctly in order to definitely achieve the desired and preset objective(s). As a case study, we propose a formal framework on parameter setting, strategy selection, and algorithmic design of evolutionary computation by considering the Nash strategy equilibrium of a mechanism design in the search process. The evaluation results present the efficiency of the framework. This primary principle can be implemented in any evolutionary computation algorithm that needs to consider strategy selection issues in its optimization process. The final objective of our work is to solve evolutionary computation design as an algorithmic mechanism design problem and establish its fundamental aspect by taking this perspective. This paper is the first step towards achieving this objective by implementing a strategy equilibrium solution (such as Nash equilibrium) in evolutionary computation algorithm.

Computer-aided system design

Science.gov (United States)

Walker, Carrie K.

1991-01-01

A technique has been developed for combining features of a systems architecture design and assessment tool and a software development tool. This technique reduces simulation development time and expands simulation detail. The Architecture Design and Assessment System (ADAS), developed at the Research Triangle Institute, is a set of computer-assisted engineering tools for the design and analysis of computer systems. The ADAS system is based on directed graph concepts and supports the synthesis and analysis of software algorithms mapped to candidate hardware implementations. Greater simulation detail is provided by the ADAS functional simulator. With the functional simulator, programs written in either Ada or C can be used to provide a detailed description of graph nodes. A Computer-Aided Software Engineering tool developed at the Charles Stark Draper Laboratory (CSDL CASE) automatically generates Ada or C code from engineering block diagram specifications designed with an interactive graphical interface. A technique to use the tools together has been developed, which further automates the design process.

Proceedings of computational methods in materials science

International Nuclear Information System (INIS)

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

1992-01-01

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

Design of an intelligent materials data base for the IFR

International Nuclear Information System (INIS)

Mikaili, R.; Lambert, J.D.B.; Orth, T.D.

1992-01-01

In the development of the integral fast reactor (IFR) concept, there is a consensus that materials considerations are an important part of the reactor design, operation, and maintenance and that materials performance is central to liquid-metal reactor reliability and safety. In the design of the IRF materials data base, artificial intelligence techniques are being used to ensure efficient control of information. Intelligent control will provide for the selection of menus to be displayed, efficient data-base searches, and application-dependent guidance through the data base. The development of the IRF data base has progressed to the point of (a) completing the design of the data-base architecture and tables, (b) installing computer hardware for storing large amounts of data, (c) outlining strategies for data transferal, and (d) identifying ways to validate and secure the integrity of data

A Novel Design Framework for Structures/Materials with Enhanced Mechanical Performance

Directory of Open Access Journals (Sweden)

Jie Liu

2018-04-01

Full Text Available Structure/material requires simultaneous consideration of both its design and manufacturing processes to dramatically enhance its manufacturability, assembly and maintainability. In this work, a novel design framework for structural/material with a desired mechanical performance and compelling topological design properties achieved using origami techniques is presented. The framework comprises four procedures, including topological design, unfold, reduction manufacturing, and fold. The topological design method, i.e., the solid isotropic material penalization (SIMP method, serves to optimize the structure in order to achieve the preferred mechanical characteristics, and the origami technique is exploited to allow the structure to be rapidly and easily fabricated. Topological design and unfold procedures can be conveniently completed in a computer; then, reduction manufacturing, i.e., cutting, is performed to remove materials from the unfolded flat plate; the final structure is obtained by folding out the plate from the previous procedure. A series of cantilevers, consisting of origami parallel creases and Miura-ori (usually regarded as a metamaterial and made of paperboard, are designed with the least weight and the required stiffness by using the proposed framework. The findings here furnish an alternative design framework for engineering structures that could be better than the 3D-printing technique, especially for large structures made of thin metal materials.

A Novel Design Framework for Structures/Materials with Enhanced Mechanical Performance

Science.gov (United States)

Liu, Jie; Fan, Xiaonan; Wen, Guilin; Qing, Qixiang; Wang, Hongxin; Zhao, Gang

2018-01-01

Structure/material requires simultaneous consideration of both its design and manufacturing processes to dramatically enhance its manufacturability, assembly and maintainability. In this work, a novel design framework for structural/material with a desired mechanical performance and compelling topological design properties achieved using origami techniques is presented. The framework comprises four procedures, including topological design, unfold, reduction manufacturing, and fold. The topological design method, i.e., the solid isotropic material penalization (SIMP) method, serves to optimize the structure in order to achieve the preferred mechanical characteristics, and the origami technique is exploited to allow the structure to be rapidly and easily fabricated. Topological design and unfold procedures can be conveniently completed in a computer; then, reduction manufacturing, i.e., cutting, is performed to remove materials from the unfolded flat plate; the final structure is obtained by folding out the plate from the previous procedure. A series of cantilevers, consisting of origami parallel creases and Miura-ori (usually regarded as a metamaterial) and made of paperboard, are designed with the least weight and the required stiffness by using the proposed framework. The findings here furnish an alternative design framework for engineering structures that could be better than the 3D-printing technique, especially for large structures made of thin metal materials. PMID:29642555

A Novel Design Framework for Structures/Materials with Enhanced Mechanical Performance.

Science.gov (United States)

Liu, Jie; Fan, Xiaonan; Wen, Guilin; Qing, Qixiang; Wang, Hongxin; Zhao, Gang

2018-04-09

Abstract : Structure/material requires simultaneous consideration of both its design and manufacturing processes to dramatically enhance its manufacturability, assembly and maintainability. In this work, a novel design framework for structural/material with a desired mechanical performance and compelling topological design properties achieved using origami techniques is presented. The framework comprises four procedures, including topological design, unfold, reduction manufacturing, and fold. The topological design method, i.e., the solid isotropic material penalization (SIMP) method, serves to optimize the structure in order to achieve the preferred mechanical characteristics, and the origami technique is exploited to allow the structure to be rapidly and easily fabricated. Topological design and unfold procedures can be conveniently completed in a computer; then, reduction manufacturing, i.e., cutting, is performed to remove materials from the unfolded flat plate; the final structure is obtained by folding out the plate from the previous procedure. A series of cantilevers, consisting of origami parallel creases and Miura-ori (usually regarded as a metamaterial) and made of paperboard, are designed with the least weight and the required stiffness by using the proposed framework. The findings here furnish an alternative design framework for engineering structures that could be better than the 3D-printing technique, especially for large structures made of thin metal materials.

Exascale Co-design for Modeling Materials in Extreme Environments

Energy Technology Data Exchange (ETDEWEB)

Germann, Timothy C. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

2014-07-08

Computational materials science has provided great insight into the response of materials under extreme conditions that are difficult to probe experimentally. For example, shock-induced plasticity and phase transformation processes in single-crystal and nanocrystalline metals have been widely studied via large-scale molecular dynamics simulations, and many of these predictions are beginning to be tested at advanced 4th generation light sources such as the Advanced Photon Source (APS) and Linac Coherent Light Source (LCLS). I will describe our simulation predictions and their recent verification at LCLS, outstanding challenges in modeling the response of materials to extreme mechanical and radiation environments, and our efforts to tackle these as part of the multi-institutional, multi-disciplinary Exascale Co-design Center for Materials in Extreme Environments (ExMatEx). ExMatEx has initiated an early and deep collaboration between domain (computational materials) scientists, applied mathematicians, computer scientists, and hardware architects, in order to establish the relationships between algorithms, software stacks, and architectures needed to enable exascale-ready materials science application codes within the next decade. We anticipate that we will be able to exploit hierarchical, heterogeneous architectures to achieve more realistic large-scale simulations with adaptive physics refinement, and are using tractable application scale-bridging proxy application testbeds to assess new approaches and requirements. Such current scale-bridging strategies accumulate (or recompute) a distributed response database from fine-scale calculations, in a top-down rather than bottom-up multiscale approach.

Animating Instructional Materials in Computer Education: An Approach to Designing and Teaching Concepts in Data Structures Using LATEX

Directory of Open Access Journals (Sweden)

Damilola Osikoya

2012-08-01

Full Text Available Animation gives a different perception on what is being visually presented. Research has shown that students are likely to understand what is being taught from the combination of animation and text than just with text. Students easily understand scientific concepts in narrative and animated forms. Data structure is a way of storing and arranging data. The efficacy of searching these stored data is very important, so is it vital that they are stored with the right algorithm. This paper presents animations designed to support teaching in computer education. Our main focus is to present controlled animated instructional materials in teaching topics in data structures. We have created three scientifically animated instructional materials in data structures consisting of the Stacks, Queues and Trees. These scientific spheres have been chosen to demonstrate the basic ideas of this work, because of its simplicity in representing the animations. We hope to develop reasonable sets of instructional material of different subject areas that will be stored in a database repository. These are intended to be delivered to students through an e-learning website and/or Mobile phones to support them with additional learning opportunities.

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

Science.gov (United States)

Christian, Wolfgang

2017-01-01

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

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

Science.gov (United States)

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.

Evaluation of critical materials in five additional advance design photovoltaic cells

Energy Technology Data Exchange (ETDEWEB)

Smith, S.A.; Watts, R.L.; Martin, P.; Gurwell, W.E.

1981-02-01

The objective of this study is to identify potential material supply constraints due to the large-scale deployment of five advanced photovoltaic (PV) cell designs, and to suggest strategies to reduce the impacts of these production capacity limitations and potential future material shortages. The Critical Materials Assessment Program (CMAP) screens the designs and their supply chains and identifies potential shortages which might preclude large-scale use of the technologies. The results of the screening of five advanced PV cell designs are presented: (1) indium phosphide/cadmium sulfide, (2) zinc phosphide, (3) cadmium telluride/cadmium sulfide, (4) copper indium selenium, and (5) cadmium selenide photoelectrochemical. Each of these five cells is screened individually assuming that they first come online in 1991, and that 25 Gwe of peak capacity is online by the year 2000. A second computer screening assumes that each cell first comes online in 1991 and that each cell has a 5 GWe of peak capacity by the year 2000, so that the total online capacity for the five cells is 25 GWe. Based on a review of the preliminary baseline screening results, suggestions were made for varying such parameters as the layer thickness, cell production processes, etc. The resulting PV cell characterizations were then screened again by the CMAP computer code. The CMAP methodology used to identify critical materials is described; and detailed characterizations of the advanced photovoltaic cell designs under investigation, descriptions of additional cell production processes, and the results are presented. (WHK)

Computational design of patterned interfaces using reduced order models

International Nuclear Information System (INIS)

Vattre, A.J.; Abdolrahim, N.; Kolluri, K.; Demkowicz, M.J.

2014-01-01

Patterning is a familiar approach for imparting novel functionalities to free surfaces. We extend the patterning paradigm to interfaces between crystalline solids. Many interfaces have non-uniform internal structures comprised of misfit dislocations, which in turn govern interface properties. We develop and validate a computational strategy for designing interfaces with controlled misfit dislocation patterns by tailoring interface crystallography and composition. Our approach relies on a novel method for predicting the internal structure of interfaces: rather than obtaining it from resource-intensive atomistic simulations, we compute it using an efficient reduced order model based on anisotropic elasticity theory. Moreover, our strategy incorporates interface synthesis as a constraint on the design process. As an illustration, we apply our approach to the design of interfaces with rapid, 1-D point defect diffusion. Patterned interfaces may be integrated into the microstructure of composite materials, markedly improving performance. (authors)

Materials in Participatory Design Processes

DEFF Research Database (Denmark)

Hansen, Nicolai Brodersen

This dissertation presents three years of academic inquiry into the question of what role materials play in interaction design and participatory design processes. The dissertation aims at developing conceptual tools, based on Deweys pragmatism, for understanding how materials aid design reflection....... It has been developed using a research-through-design approach in which the author has conducted practical design work in order to investigate and experiment with using materials to scaffold design inquiry. The results of the PhD work is submitted as seven separate papers, submitted to esteemed journals...... and conferences within the field of interaction design and HCI. The work is motivated both by the growing interest in materials in interaction design and HCI and the interest in design processes and collaboration within those fields. At the core of the dissertation lies an interest in the many different materials...

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

Energy Technology Data Exchange (ETDEWEB)

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

2015-06-01

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

Computer Applications in the Design Process.

Science.gov (United States)

Winchip, Susan

Computer Assisted Design (CAD) and Computer Assisted Manufacturing (CAM) are emerging technologies now being used in home economics and interior design applications. A microcomputer in a computer network system is capable of executing computer graphic functions such as three-dimensional modeling, as well as utilizing office automation packages to…

Mechanical Design Technology--Modified. (Computer Assisted Drafting, Computer Aided Design). Curriculum Grant 84/85.

Science.gov (United States)

Schoolcraft Coll., Livonia, MI.

This document is a curriculum guide for a program in mechanical design technology (computer-assisted drafting and design developed at Schoolcraft College, Livonia, Michigan). The program helps students to acquire the skills of drafters and to interact with electronic equipment, with the option of becoming efficient in the computer-aided…

Interactive design computation : A case study on quantum design paradigm

NARCIS (Netherlands)

Feng, H.

2013-01-01

The ever-increasing complexity of design processes fosters novel design computation models to be employed in architectural research and design in order to facilitate accurate data processing and refined decision making. These computation models have enabled designers to work with complex geometry

Computer modeling of nuclide adsorption on geologic materials

International Nuclear Information System (INIS)

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

1980-07-01

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

The Design and Evaluation of Teaching Experiments in Computer Science.

Science.gov (United States)

Forcheri, Paola; Molfino, Maria Teresa

1992-01-01

Describes a relational model that was developed to provide a framework for the design and evaluation of teaching experiments for the introduction of computer science in secondary schools in Italy. Teacher training is discussed, instructional materials are considered, and use of the model for the evaluation process is described. (eight references)…

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

Energy Technology Data Exchange (ETDEWEB)

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

2010-07-26

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

Application of cluster computing in materials science

International Nuclear Information System (INIS)

Kuzmin, A.

2006-01-01

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

Computational Design Modelling : Proceedings of the Design Modelling Symposium

CERN Document Server

Kilian, Axel; Palz, Norbert; Scheurer, Fabian

2012-01-01

This book publishes the peer-reviewed proceeding of the third Design Modeling Symposium Berlin . The conference constitutes a platform for dialogue on experimental practice and research within the field of computationally informed architectural design. More than 60 leading experts the computational processes within the field of computationally informed architectural design to develop a broader and less exotic building practice that bears more subtle but powerful traces of the complex tool set and approaches we have developed and studied over recent years. The outcome are new strategies for a reasonable and innovative implementation of digital potential in truly innovative and radical design guided by both responsibility towards processes and the consequences they initiate.

Computer aided design of solonoid magnets

Energy Technology Data Exchange (ETDEWEB)

DeOlivares, J.M.

1978-06-01

Computer programs utilizing Legendre functions and elliptic integral functions have been written to aid in the design of solenoid magnets. The field inside an axisymmetric magnet can be expanded in a converging power series of Legendre functions. The Legendre function approach is very useful for designing solenoid magnets with a high degree of field uniformity. This approach has been programed on the LBL CDC 7600 computer so that one can design an axisymmetric magnet which meets any desired field structure. Two examples of computer designed solenoids are presented. A computer program utilizing elliptic integral functions was also written for the LBL CDC 7600 computer. This method was used in a computer program to verify the results obtained from the Legendre approach and for field calculations within the conductor. The elliptic integral field calculations within the conductor showed that thin solenoids produce field peaking at the ends of the magnet. Computer data is generated for various magnet geometries and compared with theoretical predictions. Computer results and theoretical prediction both show that field peaking is reduced for longer coils, increased for thinner coils and field peaking is a logarithmic function of length, thickness and radius.

Biomimicry in Product Design through Materials Selection and Computer Aided Engineering

Science.gov (United States)

Alexandridis, G.; Tzetzis, D.; Kyratsis, P.

2016-11-01

The aim of this study is to demonstrate a 7-step methodology that describes the way nature can act as a source of inspiration for the design and the development of a product. Furthermore, it suggests special computerized tools and methods for the product optimization regarding its environmental impact i.e. material selection, production methods. For validation purposes, a garden chaise lounge that imitates the form of a scorpion was developed as a result for the case study and the presentation of the current methodology.

Cardioplegia heat exchanger design modelling using computational fluid dynamics.

Science.gov (United States)

van Driel, M R

2000-11-01

A new cardioplegia heat exchanger has been developed by Sorin Biomedica. A three-dimensional computer-aided design (CAD) model was optimized using computational fluid dynamics (CFD) modelling. CFD optimization techniques have commonly been applied to velocity flow field analysis, but CFD analysis was also used in this study to predict the heat exchange performance of the design before prototype fabrication. The iterative results of the optimization and the actual heat exchange performance of the final configuration are presented in this paper. Based on the behaviour of this model, both the water and blood fluid flow paths of the heat exchanger were optimized. The simulation predicted superior heat exchange performance using an optimal amount of energy exchange surface area, reducing the total contact surface area, the device priming volume and the material costs. Experimental results confirm the empirical results predicted by the CFD analysis.

Computational Design of Urban Layouts

KAUST Repository

Wonka, Peter

2015-10-07

A fundamental challenge in computational design is to compute layouts by arranging a set of shapes. In this talk I will present recent urban modeling projects with applications in computer graphics, urban planning, and architecture. The talk will look at different scales of urban modeling (streets, floorplans, parcels). A common challenge in all these modeling problems are functional and aesthetic constraints that should be respected. The talk also highlights interesting links to geometry processing problems, such as field design and quad meshing.

Optical Design Using Small Dedicated Computers

Science.gov (United States)

Sinclair, Douglas C.

1980-09-01

Since the time of the 1975 International Lens Design Conference, we have developed a series of optical design programs for Hewlett-Packard desktop computers. The latest programs in the series, OSLO-25G and OSLO-45G, have most of the capabilities of general-purpose optical design programs, including optimization based on exact ray-trace data. The computational techniques used in the programs are similar to ones used in other programs, but the creative environment experienced by a designer working directly with these small dedicated systems is typically much different from that obtained with shared-computer systems. Some of the differences are due to the psychological factors associated with using a system having zero running cost, while others are due to the design of the program, which emphasizes graphical output and ease of use, as opposed to computational speed.

de novo computational enzyme design.

Science.gov (United States)

Zanghellini, Alexandre

2014-10-01

Recent advances in systems and synthetic biology as well as metabolic engineering are poised to transform industrial biotechnology by allowing us to design cell factories for the sustainable production of valuable fuels and chemicals. To deliver on their promises, such cell factories, as much as their brick-and-mortar counterparts, will require appropriate catalysts, especially for classes of reactions that are not known to be catalyzed by enzymes in natural organisms. A recently developed methodology, de novo computational enzyme design can be used to create enzymes catalyzing novel reactions. Here we review the different classes of chemical reactions for which active protein catalysts have been designed as well as the results of detailed biochemical and structural characterization studies. We also discuss how combining de novo computational enzyme design with more traditional protein engineering techniques can alleviate the shortcomings of state-of-the-art computational design techniques and create novel enzymes with catalytic proficiencies on par with natural enzymes. Copyright © 2014 Elsevier Ltd. All rights reserved.

Computational design and experimental validation of new thermal barrier systems

Energy Technology Data Exchange (ETDEWEB)

Guo, Shengmin [Louisiana State Univ., Baton Rouge, LA (United States)

2015-03-31

The focus of this project is on the development of a reliable and efficient ab initio based computational high temperature material design method which can be used to assist the Thermal Barrier Coating (TBC) bond-coat and top-coat design. Experimental evaluations on the new TBCs are conducted to confirm the new TBCs’ properties. Southern University is the subcontractor on this project with a focus on the computational simulation method development. We have performed ab initio density functional theory (DFT) method and molecular dynamics simulation on screening the top coats and bond coats for gas turbine thermal barrier coating design and validation applications. For experimental validations, our focus is on the hot corrosion performance of different TBC systems. For example, for one of the top coatings studied, we examined the thermal stability of TaZr_2.75O₈ and confirmed it’s hot corrosion performance.

Computational Intelligence Techniques for New Product Design

CERN Document Server

Chan, Kit Yan; Dillon, Tharam S

2012-01-01

Applying computational intelligence for product design is a fast-growing and promising research area in computer sciences and industrial engineering. However, there is currently a lack of books, which discuss this research area. This book discusses a wide range of computational intelligence techniques for implementation on product design. It covers common issues on product design from identification of customer requirements in product design, determination of importance of customer requirements, determination of optimal design attributes, relating design attributes and customer satisfaction, integration of marketing aspects into product design, affective product design, to quality control of new products. Approaches for refinement of computational intelligence are discussed, in order to address different issues on product design. Cases studies of product design in terms of development of real-world new products are included, in order to illustrate the design procedures, as well as the effectiveness of the com...

Materials design principles of ancient fish armour

Science.gov (United States)

Bruet, Benjamin J. F.; Song, Juha; Boyce, Mary C.; Ortiz, Christine

2008-09-01

Knowledge of the structure-property-function relationships of dermal scales of armoured fish could enable pathways to improved bioinspired human body armour, and may provide clues to the evolutionary origins of mineralized tissues. Here, we present a multiscale experimental and computational approach that reveals the materials design principles present within individual ganoid scales from the `living fossil' Polypterus senegalus. This fish belongs to the ancient family Polypteridae, which first appeared 96 million years ago during the Cretaceous period and still retains many of their characteristics. The mechanistic origins of penetration resistance (approximating a biting attack) were investigated and found to include the juxtaposition of multiple distinct reinforcing composite layers that each undergo their own unique deformation mechanisms, a unique spatial functional form of mechanical properties with regions of differing levels of gradation within and between material layers, and layers with an undetectable gradation, load-dependent effective material properties, circumferential surface cracking, orthogonal microcracking in laminated sublayers and geometrically corrugated junctions between layers.

Computer code development plant for SMART design

International Nuclear Information System (INIS)

Bae, Kyoo Hwan; Choi, S.; Cho, B.H.; Kim, K.K.; Lee, J.C.; Kim, J.P.; Kim, J.H.; Chung, M.; Kang, D.J.; Chang, M.H.

1999-03-01

In accordance with the localization plan for the nuclear reactor design driven since the middle of 1980s, various computer codes have been transferred into the korea nuclear industry through the technical transfer program from the worldwide major pressurized water reactor supplier or through the international code development program. These computer codes have been successfully utilized in reactor and reload core design works. As the results, design- related technologies have been satisfactorily accumulated. However, the activities for the native code development activities to substitute the some important computer codes of which usages are limited by the original technique owners have been carried out rather poorly. Thus, it is most preferentially required to secure the native techniques on the computer code package and analysis methodology in order to establish the capability required for the independent design of our own model of reactor. Moreover, differently from the large capacity loop-type commercial reactors, SMART (SYSTEM-integrated Modular Advanced ReacTor) design adopts a single reactor pressure vessel containing the major primary components and has peculiar design characteristics such as self-controlled gas pressurizer, helical steam generator, passive residual heat removal system, etc. Considering those peculiar design characteristics for SMART, part of design can be performed with the computer codes used for the loop-type commercial reactor design. However, most of those computer codes are not directly applicable to the design of an integral reactor such as SMART. Thus, they should be modified to deal with the peculiar design characteristics of SMART. In addition to the modification efforts, various codes should be developed in several design area. Furthermore, modified or newly developed codes should be verified their reliability through the benchmarking or the test for the object design. Thus, it is necessary to proceed the design according to the

Computer code development plant for SMART design

Energy Technology Data Exchange (ETDEWEB)

Bae, Kyoo Hwan; Choi, S.; Cho, B.H.; Kim, K.K.; Lee, J.C.; Kim, J.P.; Kim, J.H.; Chung, M.; Kang, D.J.; Chang, M.H

1999-03-01

In accordance with the localization plan for the nuclear reactor design driven since the middle of 1980s, various computer codes have been transferred into the korea nuclear industry through the technical transfer program from the worldwide major pressurized water reactor supplier or through the international code development program. These computer codes have been successfully utilized in reactor and reload core design works. As the results, design- related technologies have been satisfactorily accumulated. However, the activities for the native code development activities to substitute the some important computer codes of which usages are limited by the original technique owners have been carried out rather poorly. Thus, it is most preferentially required to secure the native techniques on the computer code package and analysis methodology in order to establish the capability required for the independent design of our own model of reactor. Moreover, differently from the large capacity loop-type commercial reactors, SMART (SYSTEM-integrated Modular Advanced ReacTor) design adopts a single reactor pressure vessel containing the major primary components and has peculiar design characteristics such as self-controlled gas pressurizer, helical steam generator, passive residual heat removal system, etc. Considering those peculiar design characteristics for SMART, part of design can be performed with the computer codes used for the loop-type commercial reactor design. However, most of those computer codes are not directly applicable to the design of an integral reactor such as SMART. Thus, they should be modified to deal with the peculiar design characteristics of SMART. In addition to the modification efforts, various codes should be developed in several design area. Furthermore, modified or newly developed codes should be verified their reliability through the benchmarking or the test for the object design. Thus, it is necessary to proceed the design according to the

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

Energy Technology Data Exchange (ETDEWEB)

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

2013-11-18

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2016-10-19

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

Lightweight structure design for wind energy by integrating nanostructured materials

International Nuclear Information System (INIS)

Li, Ying; Lu, Jian

2014-01-01

Highlights: • Integrate high-strength nano-materials into lightweight design. • Lightweight design scheme for wind turbine tower application. • Expand the bending formulae for tapered tubular structures with varying thickness. • We rewrite the Secant Formula for a tapered beam under eccentric compression. - Abstract: Wind power develops very fast nowadays with high expectation. Although at the mean time, the use of taller towers, however, smacks head-on into the issue of transportability. The engineering base and computational tools have to be developed to match machine size and volume. Consequently the research on the light weight structures of tower is carrying out in the main countries which are actively developing wind energy. This paper reports a new design scheme of light weight structure for wind turbine tower. This design scheme is based on the integration of the nanostructured materials produced by the Surface Mechanical Attrition Treatment (SMAT) process. The objective of this study is to accomplish the weight reduction by optimizing the wall thickness of the tapered tubular structure. The basic methods include the identification of the critical zones and the distribution of the high strength materials according to different necessities. The equivalent strength or stiffness design method and the high strength material properties after SMAT process are combined together. Bending and buckling are two main kinds of static loads concerned in consideration. The study results reveal that there is still enough margin for weight reduction in the traditional wind turbine tower design

The establishment of computer system for nuclear material accounting

International Nuclear Information System (INIS)

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

1988-01-01

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

Teaching Computer System-DMT DESIGN(SA.1

Directory of Open Access Journals (Sweden)

A. O. Shteynberg

2012-01-01

Full Text Available Тhe paper introduces the training computer system of sub- agential type based on a didactic multidimensional technology. The methodology bases incorporate the systematic activity approach, some elements of artificial intelligence theory, and the instrumental didactic theory and technology developed by Scientific Experimental Laboratory at Bashkirsky State Pedagogical University. The above training system – Didactic Multidimensional Technology Design of Sub-Agential Type (DMT_DESIGN (SA.1 – has been developed for raising teachers’ technological competence and creativity regarding both the general and vocational education. Its training structure is specified by invariant socio-cultural and anthropological bases; logically semantic modeling of course materials is provided. The research data can be used by people, engaged in developing educational information technologies; practicing teachers; and post-graduates conducting research and implementing the findings. 

Neuromorphic Computing – From Materials Research to Systems Architecture Roundtable

Energy Technology Data Exchange (ETDEWEB)

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

2015-10-29

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

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

Science.gov (United States)

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

2016-01-01

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

Advanced topics in security computer system design

International Nuclear Information System (INIS)

Stachniak, D.E.; Lamb, W.R.

1989-01-01

The capability, performance, and speed of contemporary computer processors, plus the associated performance capability of the operating systems accommodating the processors, have enormously expanded the scope of possibilities for designers of nuclear power plant security computer systems. This paper addresses the choices that could be made by a designer of security computer systems working with contemporary computers and describes the improvement in functionality of contemporary security computer systems based on an optimally chosen design. Primary initial considerations concern the selection of (a) the computer hardware and (b) the operating system. Considerations for hardware selection concern processor and memory word length, memory capacity, and numerous processor features

Fundamentals of computer architecture and design

CERN Document Server

Bindal, Ahmet

2017-01-01

This textbook provides semester-length coverage of computer architecture and design, providing a strong foundation for students to understand modern computer system architecture and to apply these insights and principles to future computer designs.  It is based on the author’s decades of industrial experience with computer architecture and design, as well as with teaching students focused on pursuing careers in computer engineering.  Unlike a number of existing textbooks for this course, this one focuses not only on CPU architecture, but also covers in great detail in system buses, peripherals and memories.This book teaches every element in a computing system in two steps.  First, it introduces the functionality of each topic (and subtopics) and then goes into “from-scratch design” of a particular digital block from its architectural specifications using timing diagrams.  The author describes how the data-path of a certain digital block is generated using timin g diagrams, a method which most textbo...

Conceptual design of reinforced concrete structures using topology optimization with elastoplastic material modeling

DEFF Research Database (Denmark)

Bogomolny, Michael; Amir, Oded

2012-01-01

Design of reinforced concrete structures is governed by the nonlinear behavior of concrete and by its different strengths in tension and compression. The purpose of this article is to present a computational procedure for optimal conceptual design of reinforced concrete structures on the basis...... response must be considered. Optimized distribution of materials is achieved by introducing interpolation rules for both elastic and plastic material properties. Several numerical examples illustrate the capability and potential of the proposed procedure. Copyright © 2012 John Wiley & Sons, Ltd....

Virtual Welded-Joint Design Integrating Advanced Materials and Processing Technologies

Energy Technology Data Exchange (ETDEWEB)

Yang, Z.; Dong, P.; Liu, S.; Babu, S.; Olson, G.; DebRoy, T.

2005-04-15

The primary goal of this project is to increase the fatigue life of a welded-joint by 10 times and to reduce energy use by 25% through product performance and productivity improvements using an integrated modeling approach. The fatigue strength of a welded-joint is currently the bottleneck to design high performance and lightweight welded structures using advanced materials such as high strength steels. In order to achieve high fatigue strength in a welded-joint it is necessary to manage the weld bead shape for lower stress concentration, produce preferable residual stress distribution, and obtain the desired microstructure for improved material toughness and strength. This is a systems challenge that requires the optimization of the welding process, the welding consumable, the base material, as well as the structure design. The concept of virtual welded-joint design has been proposed and established in this project. The goal of virtual welded-joint design is to develop a thorough procedure to predict the relationship of welding process, microstructure, property, residual stress, and the ultimate weld fatigue strength by a systematic modeling approach. The systematic approach combines five sub-models: weld thermal-fluid model, weld microstructure model, weld material property model, weld residual stress model, and weld fatigue model. The systematic approach is thus based on interdisciplinary applied sciences including heat transfer, computational fluid dynamics, materials science, engineering mechanics, and material fracture mechanics. The sub-models are based on existing models with further development. The results from modeling have been validated with critical experiments. The systematic modeling approach has been used to design high fatigue resistant welds considering the combined effects of weld bead geometry, residual stress, microstructure, and material property. In particular, a special welding wire has been developed in this project to introduce

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

Science.gov (United States)

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

2016-06-01

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

Computational Design of New Materials for Ammonia Storage

DEFF Research Database (Denmark)

Jensen, Peter Bjerre; Quaade, Ulrich

alkaline-earth mixture, Ba4CaSr3Cl16 wasidentified, and the predicted release was verified experimentally. The two bestfound candidates, Ca4Cu2Y2Cl16 and Sr4Cu2Y2Cl16, are examples of materials,one would not suggest using chemical intuition. This shows that thealgorithm is able to identify new materials...

Computer-Aided Drug Design in Epigenetics

Science.gov (United States)

Lu, Wenchao; Zhang, Rukang; Jiang, Hao; Zhang, Huimin; Luo, Cheng

2018-03-01

Epigenetic dysfunction has been widely implicated in several diseases especially cancers thus highlights the therapeutic potential for chemical interventions in this field. With rapid development of computational methodologies and high-performance computational resources, computer-aided drug design has emerged as a promising strategy to speed up epigenetic drug discovery. Herein, we make a brief overview of major computational methods reported in the literature including druggability prediction, virtual screening, homology modeling, scaffold hopping, pharmacophore modeling, molecular dynamics simulations, quantum chemistry calculation and 3D quantitative structure activity relationship that have been successfully applied in the design and discovery of epi-drugs and epi-probes. Finally, we discuss about major limitations of current virtual drug design strategies in epigenetics drug discovery and future directions in this field.

Computer-Aided Drug Design in Epigenetics

Science.gov (United States)

Lu, Wenchao; Zhang, Rukang; Jiang, Hao; Zhang, Huimin; Luo, Cheng

2018-01-01

Epigenetic dysfunction has been widely implicated in several diseases especially cancers thus highlights the therapeutic potential for chemical interventions in this field. With rapid development of computational methodologies and high-performance computational resources, computer-aided drug design has emerged as a promising strategy to speed up epigenetic drug discovery. Herein, we make a brief overview of major computational methods reported in the literature including druggability prediction, virtual screening, homology modeling, scaffold hopping, pharmacophore modeling, molecular dynamics simulations, quantum chemistry calculation, and 3D quantitative structure activity relationship that have been successfully applied in the design and discovery of epi-drugs and epi-probes. Finally, we discuss about major limitations of current virtual drug design strategies in epigenetics drug discovery and future directions in this field. PMID:29594101

Design and analysis of a novel latch system implementing fiber-reinforced composite materials

Science.gov (United States)

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

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

Science.gov (United States)

Boyce, Lola; Bast, Callie C.

1992-01-01

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

Computer-Aided Drug Design in Epigenetics

Directory of Open Access Journals (Sweden)

Wenchao Lu

2018-03-01

Full Text Available Epigenetic dysfunction has been widely implicated in several diseases especially cancers thus highlights the therapeutic potential for chemical interventions in this field. With rapid development of computational methodologies and high-performance computational resources, computer-aided drug design has emerged as a promising strategy to speed up epigenetic drug discovery. Herein, we make a brief overview of major computational methods reported in the literature including druggability prediction, virtual screening, homology modeling, scaffold hopping, pharmacophore modeling, molecular dynamics simulations, quantum chemistry calculation, and 3D quantitative structure activity relationship that have been successfully applied in the design and discovery of epi-drugs and epi-probes. Finally, we discuss about major limitations of current virtual drug design strategies in epigenetics drug discovery and future directions in this field.

Office ergonomics: deficiencies in computer workstation design.

Science.gov (United States)

Shikdar, Ashraf A; Al-Kindi, Mahmoud A

2007-01-01

The objective of this research was to study and identify ergonomic deficiencies in computer workstation design in typical offices. Physical measurements and a questionnaire were used to study 40 workstations. Major ergonomic deficiencies were found in physical design and layout of the workstations, employee postures, work practices, and training. The consequences in terms of user health and other problems were significant. Forty-five percent of the employees used nonadjustable chairs, 48% of computers faced windows, 90% of the employees used computers more than 4 hrs/day, 45% of the employees adopted bent and unsupported back postures, and 20% used office tables for computers. Major problems reported were eyestrain (58%), shoulder pain (45%), back pain (43%), arm pain (35%), wrist pain (30%), and neck pain (30%). These results indicated serious ergonomic deficiencies in office computer workstation design, layout, and usage. Strategies to reduce or eliminate ergonomic deficiencies in computer workstation design were suggested.

Computers as components principles of embedded computing system design

CERN Document Server

Wolf, Marilyn

2012-01-01

Computers as Components: Principles of Embedded Computing System Design, 3e, presents essential knowledge on embedded systems technology and techniques. Updated for today's embedded systems design methods, this edition features new examples including digital signal processing, multimedia, and cyber-physical systems. Author Marilyn Wolf covers the latest processors from Texas Instruments, ARM, and Microchip Technology plus software, operating systems, networks, consumer devices, and more. Like the previous editions, this textbook: Uses real processors to demonstrate both technology and tec

Integrated computer-aided design using minicomputers

Science.gov (United States)

Storaasli, O. O.

1980-01-01

Computer-Aided Design/Computer-Aided Manufacturing (CAD/CAM), a highly interactive software, has been implemented on minicomputers at the NASA Langley Research Center. CAD/CAM software integrates many formerly fragmented programs and procedures into one cohesive system; it also includes finite element modeling and analysis, and has been interfaced via a computer network to a relational data base management system and offline plotting devices on mainframe computers. The CAD/CAM software system requires interactive graphics terminals operating at a minimum of 4800 bits/sec transfer rate to a computer. The system is portable and introduces 'interactive graphics', which permits the creation and modification of models interactively. The CAD/CAM system has already produced designs for a large area space platform, a national transonic facility fan blade, and a laminar flow control wind tunnel model. Besides the design/drafting element analysis capability, CAD/CAM provides options to produce an automatic program tooling code to drive a numerically controlled (N/C) machine. Reductions in time for design, engineering, drawing, finite element modeling, and N/C machining will benefit productivity through reduced costs, fewer errors, and a wider range of configuration.

Improved materials management through client/server computing

International Nuclear Information System (INIS)

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

1992-01-01

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

Computational Composites

DEFF Research Database (Denmark)

Vallgårda, Anna K. A.

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

Computer vision based room interior design

Science.gov (United States)

Ahmad, Nasir; Hussain, Saddam; Ahmad, Kashif; Conci, Nicola

2015-12-01

This paper introduces a new application of computer vision. To the best of the author's knowledge, it is the first attempt to incorporate computer vision techniques into room interior designing. The computer vision based interior designing is achieved in two steps: object identification and color assignment. The image segmentation approach is used for the identification of the objects in the room and different color schemes are used for color assignment to these objects. The proposed approach is applied to simple as well as complex images from online sources. The proposed approach not only accelerated the process of interior designing but also made it very efficient by giving multiple alternatives.

Computer-Assisted Inverse Design of Inorganic Electrides

Directory of Open Access Journals (Sweden)

Yunwei Zhang

2017-02-01

Full Text Available Electrides are intrinsic electron-rich materials enabling applications as excellent electron emitters, superior catalysts, and strong reducing agents. There are a number of organic electrides; however, their instability at room temperature and sensitivity to moisture are bottlenecks for their practical uses. Known inorganic electrides are rare, but they appear to have greater thermal stability at ambient conditions and are thus better characterized for application. Here, we develop a computer-assisted inverse-design method for searching for a large variety of inorganic electrides unbiased by any known electride structures. It uses the intrinsic property of interstitial electron localization of electrides as the global variable function for swarm intelligence structure searches. We construct two rules of thumb on the design of inorganic electrides pointing to electron-rich ionic systems and low electronegativity of the cationic elements involved. By screening 99 such binary compounds through large-scale computer simulations, we identify 24 stable and 65 metastable new inorganic electrides that show distinct three-, two-, and zero-dimensional conductive properties, among which 18 are existing compounds that have not been pointed to as electrides. Our work reveals the rich abundance of inorganic electrides by providing 33 hitherto unexpected structure prototypes of electrides, of which 19 are not in the known structure databases.

Exascale Co-Design Center for Materials in Extreme Environments (ExMatEx) Annual Report - Year 2

Energy Technology Data Exchange (ETDEWEB)

Germann, T. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Richards, D. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); McPherson, A. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Belak, J. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

2013-11-25

All activities of the Exascale Co-design Center for Materials in Extreme Environments (Ex- MatEx) are focused on the two ultimate goals of the project: (1) demonstrating and delivering a prototype scale-bridging materials science application based upon adaptive physics refinement, and (2) identifying the requirements for the exascale ecosystem that are necessary to perform computational materials science simulations (both single- and multi-scale). During the first year of ExMatEx, our focus was on establishing how we do computational materials science, by developing an initial suite of flexible proxy applications. These “proxy apps” are the primary vehicle for the co-design process, involving assessments and tradeoff evaluations both within the ExMatEx team, and with the entire exascale ecosystem. These interactions have formed the basis of our second year activities. The set of artifacts from these co-design interactions are the lessons learned, that are used to re-express the applications and algorithms within the context of emerging architectures, programming models, and runtime systems.

Software development for specific geometry and safe design of isotropic material multicell beams

International Nuclear Information System (INIS)

Tariq, M.M.; Ahmed, M.A.

2011-01-01

Comparison of analytical results with finite element results for analysis of isotropic material multicell beams subjected to free torsion case is the main idea of this paper. Progress in the fundamentals and applications of advanced materials and their processing technologies involves costly experiments and prototype testing for reliability. The software development for design analysis of structures with advanced materials is a low cost but challenging research. Multicell beams have important industrial applications in the aerospace and automotive sectors. This paper explains software development to test different materials in design of a multicell beam. Objective of this paper is to compute the torsional loading of multicell beams of isotropic materials for safe design in both symmetrical and asymmetrical geometries. Software has been developed in Microsoft Visual Basic. Distribution of Saint Venant shear flows, shear stresses, factors of safety, volume, mass, weight, twist, polar moment of inertia and aspect ratio for free torsion in multicell beam have been calculated using this software. The software works on four algorithms, these are, Specific geometry algorithm, material selection algorithm, factor of safety algorithm and global algorithm. User can specify new materials analytically, or choose a pre-defined material from the list, which includes, plain carbon steels, low alloy steels, stainless steels, cast irons, aluminum alloys, copper alloys, magnesium alloys, titanium alloys, precious metals and refractory metals. Although this software is restricted to multicell beam comprising of three cells, however future versions can have ability to address more complicated shapes and cases of multicell beams. Software also describes nomenclature and mathematical formulas applied to help user understand the theoretical background. User can specify geometry of multicell beam for three rectangular cells. Software computes shear flows, shear stresses, safety factors

Materials Genome Initiative

Science.gov (United States)

Vickers, John

2015-01-01

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

Spaceborne computer executive routine functional design specification. Volume 2: Computer executive design for space station/base

Science.gov (United States)

Kennedy, J. R.; Fitzpatrick, W. S.

1971-01-01

The computer executive functional system design concepts derived from study of the Space Station/Base are presented. Information Management System hardware configuration as directly influencing the executive design is reviewed. The hardware configuration and generic executive design requirements are considered in detail in a previous report (System Configuration and Executive Requirements Specifications for Reusable Shuttle and Space Station/Base, 9/25/70). This report defines basic system primitives and delineates processes and process control. Supervisor states are considered for describing basic multiprogramming and multiprocessing systems. A high-level computer executive including control of scheduling, allocation of resources, system interactions, and real-time supervisory functions is defined. The description is oriented to provide a baseline for a functional simulation of the computer executive system.

Computational Nanotechnology Molecular Electronics, Materials and Machines

Science.gov (United States)

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

2002-01-01

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

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

Science.gov (United States)

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.

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

Energy Technology Data Exchange (ETDEWEB)

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

2017-07-31

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

Computer System Design System-on-Chip

CERN Document Server

Flynn, Michael J

2011-01-01

The next generation of computer system designers will be less concerned about details of processors and memories, and more concerned about the elements of a system tailored to particular applications. These designers will have a fundamental knowledge of processors and other elements in the system, but the success of their design will depend on the skills in making system-level tradeoffs that optimize the cost, performance and other attributes to meet application requirements. This book provides a new treatment of computer system design, particularly for System-on-Chip (SOC), which addresses th

Metalloporphyrin catalysts for oxygen reduction developed using computer-aided molecular design

Energy Technology Data Exchange (ETDEWEB)

Ryba, G.N.; Hobbs, J.D.; Shelnutt, J.A. [and others

1996-04-01

The objective of this project is the development of a new class of metalloporphyrin materials used as catalsyts for use in fuel cell applications. The metalloporphyrins are excellent candidates for use as catalysts at both the anode and cathode. The catalysts reduce oxygen in 1 M potassium hydroxide, as well as in 2 M sulfuric acid. Covalent attachment to carbon supports is being investigated. The computer-aided molecular design is an iterative process, in which experimental results feed back into the design of future catalysts.

Engaging design materials, formats and Framings in specific, situated co-designing

DEFF Research Database (Denmark)

Agger Eriksen, Mette

Engaging co-designers in specific situations of co- designing often also means engaging tangible working materials. However, it can be challenging, so rather than seeing it as applying design methods, the paper propose applying what I call a micro-material perspective. The practical concept captu......-design situations" clustered in three quite well- known types of co-design situations framed for; Exploring Current Use(r) Practices, Mapping Networks and Co-Designing (Possible) Futures.......Engaging co-designers in specific situations of co- designing often also means engaging tangible working materials. However, it can be challenging, so rather than seeing it as applying design methods, the paper propose applying what I call a micro-material perspective. The practical concept...... captures both paying attention to the physical design materials, the formats of their exploration and the framings of focus when understanding and planning such specific co-design situations. To exemplify applying the perspective, the paper describes and discusses six specific examples of "co...

Tools for Material Design and Selection

Science.gov (United States)

Wehage, Kristopher

The present thesis focuses on applications of numerical methods to create tools for material characterization, design and selection. The tools generated in this work incorporate a variety of programming concepts, from digital image analysis, geometry, optimization, and parallel programming to data-mining, databases and web design. The first portion of the thesis focuses on methods for characterizing clustering in bimodal 5083 Aluminum alloys created by cryomilling and powder metallurgy. The bimodal samples analyzed in the present work contain a mixture of a coarse grain phase, with a grain size on the order of several microns, and an ultra-fine grain phase, with a grain size on the order of 200 nm. The mixing of the two phases is not homogeneous and clustering is observed. To investigate clustering in these bimodal materials, various microstructures were created experimentally by conventional cryomilling, Hot Isostatic Pressing (HIP), Extrusion, Dual-Mode Dynamic Forging (DMDF) and a new 'Gradient' cryomilling process. Two techniques for quantitative clustering analysis are presented, formulated and implemented. The first technique, the Area Disorder function, provides a metric of the quality of coarse grain dispersion in an ultra-fine grain matrix and the second technique, the Two-Point Correlation function, provides a metric of long and short range spatial arrangements of the two phases, as well as an indication of the mean feature size in any direction. The two techniques are implemented on digital images created by Scanning Electron Microscopy (SEM) and Electron Backscatter Detection (EBSD) of the microstructures. To investigate structure--property relationships through modeling and simulation, strategies for generating synthetic microstructures are discussed and a computer program that generates randomized microstructures with desired configurations of clustering described by the Area Disorder Function is formulated and presented. In the computer program, two

Effect of Premolar Axial Wall Height on Computer-Aided Design/Computer-Assisted Manufacture Crown Retention.

Science.gov (United States)

Martin, Curt; Harris, Ashley; DuVall, Nicholas; Wajdowicz, Michael; Roberts, Howard Wayne

2018-03-28

To evaluate the effect of premolar axial wall height on the retention of adhesive, full-coverage, computer-aided design/computer-assisted manufacture (CAD/CAM) restorations. A total of 48 premolar teeth randomized into four groups (n = 12 per group) received all-ceramic CAD/CAM restorations with axial wall heights (AWH) of 3, 2, 1, and 0 mm and 16-degree total occlusal convergence (TOC). Specimens were restored with lithium disilicate material and cemented with self-adhesive resin cement. Specimens were loaded to failure after 24 hours. The 3- and 2-mm AWH specimens demonstrated significantly greater failure load. Failure analysis suggests a 2-mm minimum AWH for premolars with a TOC of 16 degrees. Adhesive technology may compensate for compromised AWH.

Computer aided design

International Nuclear Information System (INIS)

Barache, J.M.; Beltranda, G.; Blanc, P.

1987-01-01

In order to ensure that the data transmitted to the managment system is of the required quality and consistent with the general control command protocols, computer aided design (CAD) was employed for level N4. One describes the use of CAD for the control system of N4 [fr

Computer Based Porosity Design by Multi Phase Topology Optimization

Science.gov (United States)

Burblies, Andreas; Busse, Matthias

2008-02-01

A numerical simulation technique called Multi Phase Topology Optimization (MPTO) based on finite element method has been developed and refined by Fraunhofer IFAM during the last five years. MPTO is able to determine the optimum distribution of two or more different materials in components under thermal and mechanical loads. The objective of optimization is to minimize the component's elastic energy. Conventional topology optimization methods which simulate adaptive bone mineralization have got the disadvantage that there is a continuous change of mass by growth processes. MPTO keeps all initial material concentrations and uses methods adapted from molecular dynamics to find energy minimum. Applying MPTO to mechanically loaded components with a high number of different material densities, the optimization results show graded and sometimes anisotropic porosity distributions which are very similar to natural bone structures. Now it is possible to design the macro- and microstructure of a mechanical component in one step. Computer based porosity design structures can be manufactured by new Rapid Prototyping technologies. Fraunhofer IFAM has applied successfully 3D-Printing and Selective Laser Sintering methods in order to produce very stiff light weight components with graded porosities calculated by MPTO.

Multi-objective optimization of a compact pressurized water nuclear reactor computational model for biological shielding design using innovative materials

Energy Technology Data Exchange (ETDEWEB)

Tunes, M.A., E-mail: matheus.tunes@usp.br [Department of Metallurgical and Materials Engineering, Escola Politécnica da Universidade de São Paulo, Av. Prof. Mello Moraes, 2463 – CEP 05508 – 030 São Paulo (Brazil); Oliveira, C.R.E. de, E-mail: cassiano@unm.edu [Department of Nuclear Engineering, The University of New Mexico, Farris Engineering Center, 221, Albuquerque, NM 87131-1070 (United States); Schön, C.G., E-mail: schoen@usp.br [Department of Metallurgical and Materials Engineering, Escola Politécnica da Universidade de São Paulo, Av. Prof. Mello Moraes, 2463 – CEP 05508 – 030 São Paulo (Brazil)

2017-03-15

Highlights: • Use of two n-γ transport codes leads to optimized model of compact nuclear reactor. • It was possible to safely reduce both weight and volume of the biological shielding. • Best configuration obtained by using new composites for both γ and n attenuation. - Abstract: The aim of the present work is to develop a computational model of a compact pressurized water nuclear reactor (PWR) to investigate the use of innovative materials to enhance the biological shielding effectiveness. Two radiation transport codes were used: the first one – MCNP – for the PWR design and the GEM/EVENT to simulate (in a 1D slab) the behavior of several materials and shielding thickness on gamma and neutron radiation. Additionally MATLAB Optimization Toolbox was used to provide new geometric configurations of the slab aiming at reducing the volume and weight of the walls by means of a cost/objective function. It is demonstrated in the reactor model that the dose rate outside biological shielding has been reduced by one order of magnitude for the optimized model compared with the initial configuration. Volume and weight of the shielding walls were also reduced. The results indicated that one-dimensional deterministic code to reach an optimized geometry and test materials, combined with a three-dimensional model of a compact nuclear reactor in a stochastic code, is a fast and efficient procedure to test shielding performance and optimization before the experimental assessment. A major outcome of this research is that composite materials (ECOMASS 2150TU96) may replace (with advantages) traditional shielding materials without jeopardizing the nuclear power plant safety assurance.

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

Energy Technology Data Exchange (ETDEWEB)

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

2016-01-01

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

Application of computational methods to the design and characterisation of porous molecular materials.

Science.gov (United States)

Evans, Jack D; Jelfs, Kim E; Day, Graeme M; Doonan, Christian J

2017-06-06

Composed from discrete units, porous molecular materials (PMMs) possess unique properties not observed for conventional, extended, solids, such as solution processibility and permanent porosity in the liquid phase. However, identifying the origin of porosity is not a trivial process, especially for amorphous or liquid phases. Furthermore, the assembly of molecular components is typically governed by a subtle balance of weak intermolecular forces that makes structure prediction challenging. Accordingly, in this review we canvass the crucial role of molecular simulations in the characterisation and design of PMMs. We will outline strategies for modelling porosity in crystalline, amorphous and liquid phases and also describe the state-of-the-art methods used for high-throughput screening of large datasets to identify materials that exhibit novel performance characteristics.

A computer-aided molecular design framework for crystallization solvent design

DEFF Research Database (Denmark)

Karunanithi, Arunprakash T.; Achenie, Luke E.K.; Gani, Rafiqul

2006-01-01

One of the key decisions in designing solution crystallization processes is the selection of solvents. In this paper, we present a computer-aided molecular design (CAMD) framework for the design and selection of solvents and/or anti-solvents for solution crystallization. The CAMD problem is formu......One of the key decisions in designing solution crystallization processes is the selection of solvents. In this paper, we present a computer-aided molecular design (CAMD) framework for the design and selection of solvents and/or anti-solvents for solution crystallization. The CAMD problem...... solvent molecules. Solvent design and selection for two types of solution crystallization processes namely cooling crystallization and drowning out crystallization are presented. In the first case study, the design of single compound solvent for crystallization of ibuprofen, which is an important...

Computational Intelligence, Cyber Security and Computational Models

CERN Document Server

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

2014-01-01

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

New design methods for computer aided architecturald design methodology teaching

NARCIS (Netherlands)

Achten, H.H.

2003-01-01

Architects and architectural students are exploring new ways of design using Computer Aided Architectural Design software. This exploration is seldom backed up from a design methodological viewpoint. In this paper, a design methodological framework for reflection on innovate design processes by

Computational and Experimental Insight Into Single-Molecule Piezoelectric Materials

Science.gov (United States)

Marvin, Christopher Wayne

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

Logical design for computers and control

CERN Document Server

Dodd, Kenneth N

1972-01-01

Logical Design for Computers and Control Logical Design for Computers and Control gives an introduction to the concepts and principles, applications, and advancements in the field of control logic. The text covers topics such as logic elements; high and low logic; kinds of flip-flops; binary counting and arithmetic; and Boolean algebra, Boolean laws, and De Morgan's theorem. Also covered are topics such as electrostatics and atomic theory; the integrated circuit and simple control systems; the conversion of analog to digital systems; and computer applications and control. The book is recommend

Development of a computer design system for HVAC

International Nuclear Information System (INIS)

Miyazaki, Y.; Yotsuya, M.; Hasegawa, M.

1993-01-01

The development of a computer design system for HVAC (Heating, Ventilating and Air Conditioning) system is presented in this paper. It supports the air conditioning design for a nuclear power plant and a reprocessing plant. This system integrates various computer design systems which were developed separately for the various design phases of HVAC. the purposes include centralizing the HVAC data, optimizing design, and reducing the designing time. The centralized HVAC data are managed by a DBMS (Data Base Management System). The DBMS separates the computer design system into a calculation module and the data. The design system can thus be expanded easily in the future. 2 figs

Alternate Materials In Design Of Radioactive Material Packages

International Nuclear Information System (INIS)

Blanton, P.; Eberl, K.

2010-01-01

This paper presents a summary of design and testing of material and composites for use in radioactive material packages. These materials provide thermal protection and provide structural integrity and energy absorption to the package during normal and hypothetical accident condition events as required by Title 10 Part 71 of the Code of Federal Regulations. Testing of packages comprising these materials is summarized.

Material focus

DEFF Research Database (Denmark)

Sokoler, Tomas; Vallgårda, Anna K. A.

2009-01-01

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

Materials Driven Architectural Design and Representation

DEFF Research Database (Denmark)

Kruse Aagaard, Anders

2015-01-01

This paper aims to outline a framework for a deeper connection between experimentally obtained material knowledge and architectural design. While materials and architecture in the process of realisation are tightly connected, architectural design and representation are often distanced from...... another role in relation to architectural production. It is, in this paper, the intention to point at material research as an active initiator in explorative approaches to architectural design methods and architectural representation. This paper will point at the inclusion of tangible and experimental...... material research in the early phases of architectural design and to that of the architectural set of tools and representation. The paper will through use of existing research and the author’s own material research and practice suggest a way of using a combination of digital drawing, digital fabrication...

Designing with computers at Lawrence Berkeley Laboratory

International Nuclear Information System (INIS)

Colonas, J.S.

1974-10-01

The application of digital computers to the solution of engineering problems relating to accelerator design was explored. The existing computer hardware and software available for direct communication between the engineer and the computer are described, and some examples of useful programs are outlined, showing the ease of their use and the method of communication between machine and designer. An effort is made to convince engineers that they can communicate with the computer in ordinary English and mathematics, rather than in intermediate artificial languages. (U.S.)

Computer aided product design

DEFF Research Database (Denmark)

Constantinou, Leonidas; Bagherpour, Khosrow; Gani, Rafiqul

1996-01-01

A general methodology for Computer Aided Product Design (CAPD) with specified property constraints which is capable of solving a large range of problems is presented. The methodology employs the group contribution approach, generates acyclic, cyclic and aromatic compounds of various degrees......-liquid equilibria (LLE), solid-liquid equilibria (SLE) and gas solubility. Finally, a computer program based on the extended methodology has been developed and the results from five case studies highlighting various features of the methodology are presented....

Computer Aided Solvent Selection and Design Framework

DEFF Research Database (Denmark)

Mitrofanov, Igor; Conte, Elisa; Abildskov, Jens

and computer-aided tools and methods for property prediction and computer-aided molecular design (CAMD) principles. This framework is applicable for solvent selection and design in product design as well as process design. The first module of the framework is dedicated to the solvent selection and design...... in terms of: physical and chemical properties (solvent-pure properties); Environment, Health and Safety (EHS) characteristic (solvent-EHS properties); operational properties (solvent–solute properties). 3. Performing the search. The search step consists of two stages. The first is a generation and property...... identification of solvent candidates using special software ProCAMD and ProPred, which are the implementations of computer-aided molecular techniques. The second consists of assigning the RS-indices following the reaction–solvent and then consulting the known solvent database and identifying the set of solvents...

Computer Aided Drug Design: Success and Limitations.

Science.gov (United States)

Baig, Mohammad Hassan; Ahmad, Khurshid; Roy, Sudeep; Ashraf, Jalaluddin Mohammad; Adil, Mohd; Siddiqui, Mohammad Haris; Khan, Saif; Kamal, Mohammad Amjad; Provazník, Ivo; Choi, Inho

2016-01-01

Over the last few decades, computer-aided drug design has emerged as a powerful technique playing a crucial role in the development of new drug molecules. Structure-based drug design and ligand-based drug design are two methods commonly used in computer-aided drug design. In this article, we discuss the theory behind both methods, as well as their successful applications and limitations. To accomplish this, we reviewed structure based and ligand based virtual screening processes. Molecular dynamics simulation, which has become one of the most influential tool for prediction of the conformation of small molecules and changes in their conformation within the biological target, has also been taken into account. Finally, we discuss the principles and concepts of molecular docking, pharmacophores and other methods used in computer-aided drug design.

Integrated computer aided design simulation and manufacture

OpenAIRE

Diko, Faek

1989-01-01

Computer Aided Design (CAD) and Computer Aided Manufacture (CAM) have been investigated and developed since twenty years as standalone systems. A large number of very powerful but independent packages have been developed for Computer Aided Design,Aanlysis and Manufacture. However, in most cases these packages have poor facility for communicating with other packages. Recently attempts have been made to develop integrated CAD/CAM systems and many software companies a...

Performative Computation-aided Design Optimization

Directory of Open Access Journals (Sweden)

Ming Tang

2012-12-01

Full Text Available This article discusses a collaborative research and teaching project between the University of Cincinnati, Perkins+Will’s Tech Lab, and the University of North Carolina Greensboro. The primary investigation focuses on the simulation, optimization, and generation of architectural designs using performance-based computational design approaches. The projects examine various design methods, including relationships between building form, performance and the use of proprietary software tools for parametric design.

In-Service Design and Performance Prediction of Advanced Fusion Material Systems by Computational Modeling and Simulation

International Nuclear Information System (INIS)

G. R. Odette; G. E. Lucas

2005-01-01

This final report on ''In-Service Design and Performance Prediction of Advanced Fusion Material Systems by Computational Modeling and Simulation'' (DE-FG03-01ER54632) consists of a series of summaries of work that has been published, or presented at meetings, or both. It briefly describes results on the following topics: (1) A Transport and Fate Model for Helium and Helium Management; (2) Atomistic Studies of Point Defect Energetics, Dynamics and Interactions; (3) Multiscale Modeling of Fracture consisting of: (3a) A Micromechanical Model of the Master Curve (MC) Universal Fracture Toughness-Temperature Curve Relation, KJc(T - To), (3b) An Embrittlement DTo Prediction Model for the Irradiation Hardening Dominated Regime, (3c) Non-hardening Irradiation Assisted Thermal and Helium Embrittlement of 8Cr Tempered Martensitic Steels: Compilation and Analysis of Existing Data, (3d) A Model for the KJc(T) of a High Strength NFA MA957, (3e) Cracked Body Size and Geometry Effects of Measured and Effective Fracture Toughness-Model Based MC and To Evaluations of F82H and Eurofer 97, (3f) Size and Geometry Effects on the Effective Toughness of Cracked Fusion Structures; (4) Modeling the Multiscale Mechanics of Flow Localization-Ductility Loss in Irradiation Damaged BCC Alloys; and (5) A Universal Relation Between Indentation Hardness and True Stress-Strain Constitutive Behavior. Further details can be found in the cited references or presentations that generally can be accessed on the internet, or provided upon request to the authors. Finally, it is noted that this effort was integrated with our base program in fusion materials, also funded by the DOE OFES

Designing with residual materials

NARCIS (Netherlands)

Walhout, W.; Wever, R.; Blom, E.; Addink-Dölle, L.; Tempelman, E.

2013-01-01

Many entrepreneurial businesses have attempted to create value based on the residual material streams of third parties. Based on ‘waste’ materials they designed products, around which they built their company. Such activities have the potential to yield sustainable products. Many of such companies

Editorial: Modelling and computational challenges in granular materials

OpenAIRE

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

2015-01-01

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

Free Material Design with Multiple Load Cases

DEFF Research Database (Denmark)

Pedersen, Pauli; Pedersen, Niels Leergaard

2012-01-01

Multiple load cases and the consideration of strength is a reality that most structural designs are exposed to. Improved possibility to produce specific materials, say by fiber lay-up, put focus on research on free material optimization. A formulation for such design problems together with a prac......Multiple load cases and the consideration of strength is a reality that most structural designs are exposed to. Improved possibility to produce specific materials, say by fiber lay-up, put focus on research on free material optimization. A formulation for such design problems together...... with a practical recursive design procedure is presented and illustrated with examples. The presented finite element analysis involve many elements as well as many load cases. Separating the local amount of material from a description with unit trace for the local anisotropy, gives the free materials formulation...... a more physical interpretation of the material constraint....

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

CERN Document Server

Liu, Y

1999-01-01

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 t...

Advances in Integrated Computational Materials Engineering "ICME"

Science.gov (United States)

Hirsch, Jürgen

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

Materials design data for fusion reactors

International Nuclear Information System (INIS)

Tavassoli, A.A.F.

1998-01-01

Design data needed for fusion reactors are characterized by the diversity of materials and the complexity of loading situations found in these reactors. In addition, advanced fabrication techniques, such as hot isostatic pressing, envisaged for fabrication of single and multilayered in-vessel components, could significantly change the original materials properties for which the current design rules are written. As a result, additional materials properties have had to be generated for fusion reactors and new structural design rules formulated. This paper recalls some of the materials properties data generated for ITER and DEMO, and gives examples of how these are converted into design criteria. In particular, it gives specific examples for the properties of 316LN-IG and modified 9Cr-1Mo steels, and CuCrZr alloy. These include, determination of tension, creep, isochronous, fatigue, and creep-fatigue curves and their analysis and conversion into design limits. (orig.)

Materials design data for fusion reactors

Energy Technology Data Exchange (ETDEWEB)

Tavassoli, A.A.F. [CEA Commissariat a l`Energie Atomique, Gif sur Yvette (France). CEREM

1998-10-01

Design data needed for fusion reactors are characterized by the diversity of materials and the complexity of loading situations found in these reactors. In addition, advanced fabrication techniques, such as hot isostatic pressing, envisaged for fabrication of single and multilayered in-vessel components, could significantly change the original materials properties for which the current design rules are written. As a result, additional materials properties have had to be generated for fusion reactors and new structural design rules formulated. This paper recalls some of the materials properties data generated for ITER and DEMO, and gives examples of how these are converted into design criteria. In particular, it gives specific examples for the properties of 316LN-IG and modified 9Cr-1Mo steels, and CuCrZr alloy. These include, determination of tension, creep, isochronous, fatigue, and creep-fatigue curves and their analysis and conversion into design limits. (orig.) 19 refs.

Designing Instructional Materials: Some Guidelines.

Science.gov (United States)

Burbank, Lucille; Pett, Dennis

Guidelines for the design of instructional materials are outlined in this paper. The principles of design are presented in five major categories: (1) general design (structural appeal and personal appeal); (2) instructional design (attention, memory, concept learning, and attitude change); (3) visual design (media considerations, pictures, graphs…

Shape Does Matter : Designing materials in products

NARCIS (Netherlands)

Saakes, D.P.

2010-01-01

In this thesis I investigate how to support designing the appearance of materials in products, specifically how to search for new materials and to explore the interactions between materials and shape. Central in this thesis is a novel design called Skin 2.0. Skin allows designers in the early

Design guidelines for the use of audio cues in computer interfaces

Energy Technology Data Exchange (ETDEWEB)

Sumikawa, D.A.; Blattner, M.M.; Joy, K.I.; Greenberg, R.M.

1985-07-01

A logical next step in the evolution of the computer-user interface is the incorporation of sound thereby using our senses of ''hearing'' in our communication with the computer. This allows our visual and auditory capacities to work in unison leading to a more effective and efficient interpretation of information received from the computer than by sight alone. In this paper we examine earcons, which are audio cues, used in the computer-user interface to provide information and feedback to the user about computer entities (these include messages and functions, as well as states and labels). The material in this paper is part of a larger study that recommends guidelines for the design and use of audio cues in the computer-user interface. The complete work examines the disciplines of music, psychology, communication theory, advertising, and psychoacoustics to discover how sound is utilized and analyzed in those areas. The resulting information is organized according to the theory of semiotics, the theory of signs, into the syntax, semantics, and pragmatics of communication by sound. Here we present design guidelines for the syntax of earcons. Earcons are constructed from motives, short sequences of notes with a specific rhythm and pitch, embellished by timbre, dynamics, and register. Compound earcons and family earcons are introduced. These are related motives that serve to identify a family of related cues. Examples of earcons are given.

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

International Nuclear Information System (INIS)

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

2009-01-01

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

Computer Graphics 2: More of the Best Computer Art and Design.

Science.gov (United States)

1994

This collection of computer generated images aims to present media tools and processes, stimulate ideas, and inspire artists and art students working in computer-related design. The images are representative of state-of-the-art editorial, broadcast, packaging, fine arts, and graphic techniques possible through computer generation. Each image is…

Computer-assisted Biology Learning Materials: Designing and Developing an Interactive CD on Spermatogenesis

Science.gov (United States)

Haviz, M.

2018-04-01

The purpose of this article is to design and develop an interactive CD on spermatogenesis. This is a research and development. Procedure of development is making an outline of media program, making flowchart, making story board, gathering of materials, programming and finishing. The quantitative data obtained were analyzed by descriptive statistics. Qualitative data obtained were analyzed with Miles and Huberman techniques. The instrument used is a validation sheet. The result of CD design with a Macro flash MX program shows there are 17 slides generated. This prototype obtained a valid value after a self-review technique with many revisions, especially on sound and programming. This finding suggests that process-oriented spermatogenesis can be audio-visualized into a more comprehensive form of learning media. But this interactive CD product needs further testing to determine consistency and resistance to revisions.

Evaluation of mini super computers for nuclear design applications

International Nuclear Information System (INIS)

Altomare, S.; Baradari, F.

1987-01-01

The evolution of the mini super computers will force changes from the current environment of performing nuclear design calculations on mainframe computers (such as a CRAY) to mini super computers. This change will come about for a number of reasons. First, the mini super computers currently available in the marketplace offer the power and speed comparable to mainframes and can provide the capability to support highly computer intensive calculations. Second, the equipment is physically smaller and can easily be installed and operated without extensive investments in facilities and operations support. Third, the computer capacity can be acquired with as much needed memory, disk, and tape capacity as may be needed. Another reasons is that the performance/cost ratio has increased drastically as hardware costs have decreased. A study was conducted at the Westinghouse Commercial Nuclear Fuel Division (CNFD) to evaluate the mini super computers for use in nuclear core design. As a result of this evaluation, Westinghouse CNFD is offering a combined hardware/software technology transfer package for core design. This package provides the utility designer with a totally dedicated mini super computer comparable in speed to the CRAY 1S with sufficient capacity for a sizable design group to perform the engineering activities related to nuclear core design and operations support. This also assures the utility of being totally compatible with the CNFD design codes, thus assuring total update compatibility

Computer aided drug design

Science.gov (United States)

Jain, A.

2017-08-01

Computer based method can help in discovery of leads and can potentially eliminate chemical synthesis and screening of many irrelevant compounds, and in this way, it save time as well as cost. Molecular modeling systems are powerful tools for building, visualizing, analyzing and storing models of complex molecular structure that can help to interpretate structure activity relationship. The use of various techniques of molecular mechanics and dynamics and software in Computer aided drug design along with statistics analysis is powerful tool for the medicinal chemistry to synthesis therapeutic and effective drugs with minimum side effect.

New or improved computational methods and advanced reactor design

International Nuclear Information System (INIS)

Nakagawa, Masayuki; Takeda, Toshikazu; Ushio, Tadashi

1997-01-01

Nuclear computational method has been studied continuously up to date, as a fundamental technology supporting the nuclear development. At present, research on computational method according to new theory and the calculating method thought to be difficult to practise are also continued actively to find new development due to splendid improvement of features of computer. In Japan, many light water type reactors are now in operations, new computational methods are induced for nuclear design, and a lot of efforts are concentrated for intending to more improvement of economics and safety. In this paper, some new research results on the nuclear computational methods and their application to nuclear design of the reactor were described for introducing recent trend of the nuclear design of the reactor. 1) Advancement of the computational method, 2) Reactor core design and management of the light water reactor, and 3) Nuclear design of the fast reactor. (G.K.)

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

Science.gov (United States)

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.

Continuum mechanical and computational aspects of material behavior

Energy Technology Data Exchange (ETDEWEB)

Fried, Eliot; Gurtin, Morton E.

2000-02-10

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

A cyber-linked undergraduate research experience in computational biomolecular structure prediction and design.

Science.gov (United States)

Alford, Rebecca F; Leaver-Fay, Andrew; Gonzales, Lynda; Dolan, Erin L; Gray, Jeffrey J

2017-12-01

Computational biology is an interdisciplinary field, and many computational biology research projects involve distributed teams of scientists. To accomplish their work, these teams must overcome both disciplinary and geographic barriers. Introducing new training paradigms is one way to facilitate research progress in computational biology. Here, we describe a new undergraduate program in biomolecular structure prediction and design in which students conduct research at labs located at geographically-distributed institutions while remaining connected through an online community. This 10-week summer program begins with one week of training on computational biology methods development, transitions to eight weeks of research, and culminates in one week at the Rosetta annual conference. To date, two cohorts of students have participated, tackling research topics including vaccine design, enzyme design, protein-based materials, glycoprotein modeling, crowd-sourced science, RNA processing, hydrogen bond networks, and amyloid formation. Students in the program report outcomes comparable to students who participate in similar in-person programs. These outcomes include the development of a sense of community and increases in their scientific self-efficacy, scientific identity, and science values, all predictors of continuing in a science research career. Furthermore, the program attracted students from diverse backgrounds, which demonstrates the potential of this approach to broaden the participation of young scientists from backgrounds traditionally underrepresented in computational biology.

A cyber-linked undergraduate research experience in computational biomolecular structure prediction and design.

Directory of Open Access Journals (Sweden)

Rebecca F Alford

2017-12-01

Full Text Available Computational biology is an interdisciplinary field, and many computational biology research projects involve distributed teams of scientists. To accomplish their work, these teams must overcome both disciplinary and geographic barriers. Introducing new training paradigms is one way to facilitate research progress in computational biology. Here, we describe a new undergraduate program in biomolecular structure prediction and design in which students conduct research at labs located at geographically-distributed institutions while remaining connected through an online community. This 10-week summer program begins with one week of training on computational biology methods development, transitions to eight weeks of research, and culminates in one week at the Rosetta annual conference. To date, two cohorts of students have participated, tackling research topics including vaccine design, enzyme design, protein-based materials, glycoprotein modeling, crowd-sourced science, RNA processing, hydrogen bond networks, and amyloid formation. Students in the program report outcomes comparable to students who participate in similar in-person programs. These outcomes include the development of a sense of community and increases in their scientific self-efficacy, scientific identity, and science values, all predictors of continuing in a science research career. Furthermore, the program attracted students from diverse backgrounds, which demonstrates the potential of this approach to broaden the participation of young scientists from backgrounds traditionally underrepresented in computational biology.

Intelligent Support for a Computer Aided Design Optimisation Cycle

OpenAIRE

B. Dolšak; M. Novak; J. Kaljun

2006-01-01

It is becoming more and more evident that  adding intelligence  to existing computer aids, such as computer aided design systems, can lead to significant improvements in the effective and reliable performance of various engineering tasks, including design optimisation. This paper presents three different intelligent modules to be applied within a computer aided design optimisation cycle to enable more intelligent and less experience-dependent design performance. 

Benders decomposition for discrete material optimization in laminate design with local failure criteria

DEFF Research Database (Denmark)

Munoz, Eduardo; Stolpe, Mathias; Bendsøe, Martin P.

2009-01-01

in any discrete angle optimization design, or material selection problems. The mathematical modeling of this problem is more general than the one of standard topology optimization. When considering only two material candidates with a considerable difference in stiffness, it corresponds exactly...... to a topology optimization problem. The problem is modeled as a discrete design problem coming from a finite element discretization of the continuum problem. This discretization is made of shell or plate elements. For each element (selection domain), only one of the material candidates must be selected...... of the relaxed master problem and the current best compliance (weight) found get close enough with respect to certain tolerance. The method is investigated by computational means, using the finite element method to solve the analysis problems, and a commercial branch and cut method for solving the relaxed master...

A system design for the nuclear material accounting reports control based on the intra-net

International Nuclear Information System (INIS)

Jeon, I.; Park, S. J.; Min, K. S.

2003-01-01

The 34 nuclear facilities, including the nuclear power plants, were on operating in Korea and the Technology Center for Nuclear Control(TCNC) has been submit the nuclear material accounting reports to the government and IAEA. At the start point of this work, all reports were controlled via manually and at now, they were controlled based on the client/server system. The fast progress of the computer and internet communication changes the environment of computing from disk operating system to web based system using internet. So, a new system to access the safeguards information and nuclear material accounting system more convenient was needed. In this thesis, a safeguards information control system including the nuclear material accounting reports at the state level based on the web was designed. The oracle RDBMS (Relational Data Base Management System) was adopted for data base management. And all users can access this program via inter-net using their own computer

Towards Rational Design of Functional Fluoride and Oxyfluoride Materials from First Principles

Science.gov (United States)

Charles, Nenian

Complex transition metal compounds (TMCs) research has produced functional materials with a range of properties, including ferroelectricity, colossal magnetoresistance, nonlinear optical activity and high-temperature superconductivity. Conventional routes to tune properties in transition metal oxides, for example, have relied primarily on cation chemical substitution and interfacial effects in thin film heterostructures. In heteroanionic TMCs, exhibiting two chemically distinct anions coordinating the same or different cations, engineering of the anion sub-lattice for property control is a promising alternative approach. The presence of multiple anions provides additional design variables, such as anion order, that are absent in homoanionic counterparts. The more complex structural and chemical phase space of heteroanionic materials provides a unique opportunity to realize enhanced or unanticipated electronic, optical, and magnetic responses. Although there is growing interest in heteroanionic materials, and synthetic and characterization advances are occurring for these materials, the crystal-chemistry principles for realizing structural and property control are only slowing emerging. This dissertation employs anion engineering to investigate phenomena in transition metal fluorides and oxyfluorides compounds using first principles density functional theory calculations. Oxyfluorides are particularly intriguing owing their tendency to stabilize highly ordered anion sublattices as well as the potential to combine the advantageous properties of transition metal oxides and fluorides. This work 1) addresses the challenges of studying fluorides and oxyfluorides using first principles calculations; 2) evaluates the feasibility of using external stimuli, such as epitaxial strain and hydrostatic pressure, to control properties of fluorides and oxyfluorides; and 3) formulates a computational workflow based on multiple levels of theory and computation to elucidate structure

Terahertz Computed Tomography of NASA Thermal Protection System Materials

Science.gov (United States)

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

2011-01-01

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

Derivation of time dependent design-values for SNR 300 structural material

International Nuclear Information System (INIS)

Lorenz, H.; Breitling, H.; de Heesen, E.

1976-01-01

Time-dependent design values were derived from long-term creep rupture data for steel X 6 CrNi 1811 in the unwelded and welded condition. The design values had to satisfy the ASME CC 1592 criterea with respect to creep rupture strength, time to reach 1% strain and transition to tertiary creep as well as the requirement of German regulatory rules to properly account for weld bahaviour. For the evaluation and extrapolation 2 proven computer programmes were used. The design data derived under consideration of weld joints show relative good agreement with the values of ASME CC 1592. Consideration of welds leads to lower design values above 550 0 C and 5x10 3 h with the difference between rolled and weld material becoming larger with increasing time and temperature. (author)

Computational Design of Molecularly Imprinted Polymers

Science.gov (United States)

Subrahmanyam, Sreenath; Piletsky, Sergey A.

Artificial receptors have been in use for several decades as sensor elements, in affinity separation, and as models for investigation of molecular recognition. Although there have been numerous publications on the use of molecular modeling in characterization of their affinity and selectivity, very few attempts have been made on the application of molecular modeling in computational design of synthetic receptors. This chapter discusses recent successes in the use of computational design for the development of one particular branch of synthetic receptors - molecularly imprinted polymers.

New computing systems, future computing environment, and their implications on structural analysis and design

Science.gov (United States)

Noor, Ahmed K.; Housner, Jerrold M.

1993-01-01

Recent advances in computer technology that are likely to impact structural analysis and design of flight vehicles are reviewed. A brief summary is given of the advances in microelectronics, networking technologies, and in the user-interface hardware and software. The major features of new and projected computing systems, including high performance computers, parallel processing machines, and small systems, are described. Advances in programming environments, numerical algorithms, and computational strategies for new computing systems are reviewed. The impact of the advances in computer technology on structural analysis and the design of flight vehicles is described. A scenario for future computing paradigms is presented, and the near-term needs in the computational structures area are outlined.

Shield design for the Fusion Materials Irradiation Test facility

International Nuclear Information System (INIS)

Carter, L.L.; Mann, F.M.; Morford, R.J.; Wilcox, A.D.; Johnson, D.L.; Huang, S.T.

1983-03-01

The shield design for the Fusion Materials Irradiation Test facility is based upon one-, two- and three-dimensional transport calculations with experimental measurements utilized to refine the nuclear data including the neutron cross sections from 20 to 50 MeV and the gamma ray and neutron source terms. The high energy neutrons and deuterons produce activation products from the numerous reactions that are kinematically allowed. The analyses for both beam-on and beam-off (from the activation products) conditions have required extensive nuclear data libraries and the utilization of Monte Carlo, discrete ordinates, point kernel and auxiliary computer codes

A solar powered wireless computer mouse. Industrial design concepts

Energy Technology Data Exchange (ETDEWEB)

Reich, N.H.; Van Sark, W.G.J.H.M.; Alsema, E.A.; Turkenburg, W.C. [Department of Science, Technology and Society, Copernicus Institute, Utrecht University, Heidelberglaan 2, 3584 CS Utrecht (Netherlands); Veefkind, M.; Silvester, S. [Industrial Design Engineering, Delft University of Technology, Landbergstraat 15, 2628 CE Delft (Netherlands)

2009-02-15

A solar powered wireless computer mouse (SPM) was chosen to serve as a case study for the evaluation and optimization of industrial design processes of photovoltaic (PV) powered consumer systems. As the design process requires expert knowledge in various technical fields, we assessed and compared the following: appropriate selection of integrated PV type, battery capacity and type, possible electronic circuitries for PV-battery coupling, and material properties concerning mechanical incorporation of PV into the encasing. Besides technical requirements, ergonomic aspects and design aesthetics with respect to good 'sun-harvesting' properties influenced the design process. This is particularly important as simulations show users can positively influence energy balances by 'sun-bathing' the PV mouse. A total of 15 SPM prototypes were manufactured and tested by actual users. Although user satisfaction proved the SPM concept to be feasible, future research still needs to address user acceptance related to product dimensions and user willingness to pro-actively 'sun-bath' PV powered products in greater detail. (author)

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

CERN Document Server

Pisano, Aurora; Weichert, Dieter

2015-01-01

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

Design and Implementation of Company Tailored Automated Material Handling

DEFF Research Database (Denmark)

Langer, Gilad; Bilberg, Arne

1996-01-01

This article focuses on the problems of analysing automation of material handling systems in order to develop an efficient automated solution that is specifically tailored to the company. The research has resulted in development of new methods for evaluating factory automation from design...... to implementation. The goals of the research were to analyse and evaluate automation in order to obtain an advantageous combination of human and automated resources. The idea is to asses different solutions in a virtual environment, where experiments and analyses can be performed so that the company can justify...... for their application with computer aided information processing tools. The framework is named the "Automated Material Handling (AMH) Preference GuideLine". The research has been carried out in close co-operation with Danish and European industry, where implementations of automation can be referred to. It is our...

Computational design gains momentum in enzyme catalysis engineering

NARCIS (Netherlands)

Wijma, Hein J.; Janssen, Dick B.

Computational protein design is becoming a powerful tool for tailoring enzymes for specific biotechnological applications. When applied to existing enzymes, computational re-design makes it possible to obtain orders of magnitude improvement in catalytic activity towards a new target substrate.

Computer Assisted Instructional Design for Computer-Based Instruction. Final Report. Working Papers.

Science.gov (United States)

Russell, Daniel M.; Pirolli, Peter

Recent advances in artificial intelligence and the cognitive sciences have made it possible to develop successful intelligent computer-aided instructional systems for technical and scientific training. In addition, computer-aided design (CAD) environments that support the rapid development of such computer-based instruction have also been recently…

A high performance scientific cloud computing environment for materials simulations

Science.gov (United States)

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

2012-09-01

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

High-performance green semiconductor devices: materials, designs, and fabrication

Science.gov (United States)

Jung, Yei Hwan; Zhang, Huilong; Gong, Shaoqin; Ma, Zhenqiang

2017-06-01

From large industrial computers to non-portable home appliances and finally to light-weight portable gadgets, the rapid evolution of electronics has facilitated our daily pursuits and increased our life comforts. However, these rapid advances have led to a significant decrease in the lifetime of consumer electronics. The serious environmental threat that comes from electronic waste not only involves materials like plastics and heavy metals, but also includes toxic materials like mercury, cadmium, arsenic, and lead, which can leak into the ground and contaminate the water we drink, the food we eat, and the animals that live around us. Furthermore, most electronics are comprised of non-renewable, non-biodegradable, and potentially toxic materials. Difficulties in recycling the increasing amount of electronic waste could eventually lead to permanent environmental pollution. As such, discarded electronics that can naturally degrade over time would reduce recycling challenges and minimize their threat to the environment. This review provides a snapshot of the current developments and challenges of green electronics at the semiconductor device level. It looks at the developments that have been made in an effort to help reduce the accumulation of electronic waste by utilizing unconventional, biodegradable materials as components. While many semiconductors are classified as non-biodegradable, a few biodegradable semiconducting materials exist and are used as electrical components. This review begins with a discussion of biodegradable materials for electronics, followed by designs and processes for the manufacturing of green electronics using different techniques and designs. In the later sections of the review, various examples of biodegradable electrical components, such as sensors, circuits, and batteries, that together can form a functional electronic device, are discussed and new applications using green electronics are reviewed.

Designing User-Computer Dialogues: Basic Principles and Guidelines.

Science.gov (United States)

Harrell, Thomas H.

This discussion of the design of computerized psychological assessment or testing instruments stresses the importance of the well-designed computer-user interface. The principles underlying the three main functional elements of computer-user dialogue--data entry, data display, and sequential control--are discussed, and basic guidelines derived…

Computational methods for coupling microstructural and micromechanical materials response simulations

Energy Technology Data Exchange (ETDEWEB)

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

2000-04-01

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

Designing the next generation (fifth generation computers)

International Nuclear Information System (INIS)

Wallich, P.

1983-01-01

A description is given of the designs necessary to develop fifth generation computers. An analysis is offered of problems and developments in parallelism, VLSI, artificial intelligence, knowledge engineering and natural language processing. Software developments are outlined including logic programming, object-oriented programming and exploratory programming. Computer architecture is detailed including concurrent computer architecture

Optimal Design of Gradient Materials and Bi-Level Optimization of Topology Using Targets (BOTT)

Science.gov (United States)

Garland, Anthony

The objective of this research is to understand the fundamental relationships necessary to develop a method to optimize both the topology and the internal gradient material distribution of a single object while meeting constraints and conflicting objectives. Functionally gradient material (FGM) objects possess continuous varying material properties throughout the object, and they allow an engineer to tailor individual regions of an object to have specific mechanical properties by locally modifying the internal material composition. A variety of techniques exists for topology optimization, and several methods exist for FGM optimization, but combining the two together is difficult. Understanding the relationship between topology and material gradient optimization enables the selection of an appropriate model and the development of algorithms, which allow engineers to design high-performance parts that better meet design objectives than optimized homogeneous material objects. For this research effort, topology optimization means finding the optimal connected structure with an optimal shape. FGM optimization means finding the optimal macroscopic material properties within an object. Tailoring the material constitutive matrix as a function of position results in gradient properties. Once, the target macroscopic properties are known, a mesostructure or a particular material nanostructure can be found which gives the target material properties at each macroscopic point. This research demonstrates that topology and gradient materials can both be optimized together for a single part. The algorithms use a discretized model of the domain and gradient based optimization algorithms. In addition, when considering two conflicting objectives the algorithms in this research generate clear 'features' within a single part. This tailoring of material properties within different areas of a single part (automated design of 'features') using computational design tools is a novel benefit

Computer-Aided Chemical Product Design Framework: Design of High Performance and Environmentally Friendly Refrigerants

DEFF Research Database (Denmark)

Cignitti, Stefano; Zhang, Lei; Gani, Rafiqul

properties and needs should carefully be selected for a given heat pump cycle to ensure that an optimum refrigerant is found? How can cycle performance and environmental criteria be integrated at the product design stage and not in post-design analysis? Computer-aided product design methods enable...... the possibility of designing novel molecules, mixtures and blends, such as refrigerants through a systematic framework (Cignitti et al., 2015; Yunus et al., 2014). In this presentation a computer-aided framework is presented for chemical product design through mathematical optimization. Here, molecules, mixtures...... and blends, are systematically designed through a decomposition based solution method. Given a problem definition, computer-aided molecular design (CAMD) problem is defined, which is formulated into a mixed integer nonlinear program (MINLP). The decomposed solution method then sequentially divides the MINLP...

PUMP DESIGN AND COMPUTATIONAL FLUID DYNAMIC ANALYSIS FOR HIGH TEMPERATURE SULFURIC ACID TRANSFER SYSTEM

Directory of Open Access Journals (Sweden)

JUNG-SIK CHOI

2014-06-01

Full Text Available In this study, we proposed a newly designed sulfuric acid transfer system for the sulfur-iodine (SI thermochemical cycle. The proposed sulfuric acid transfer system was evaluated using a computational fluid dynamics (CFD analysis for investigating thermodynamic/hydrodynamic characteristics and material properties. This analysis was conducted to obtain reliable continuous operation parameters; in particular, a thermal analysis was performed on the bellows box and bellows at amplitudes and various frequencies (0.1, 0.5, and 1.0 Hz. However, the high temperatures and strongly corrosive operating conditions of the current sulfuric acid system present challenges with respect to the structural materials of the transfer system. To resolve this issue, we designed a novel transfer system using polytetrafluoroethylene (PTFE, Teflon® as a bellows material for the transfer of sulfuric acid. We also carried out a CFD analysis of the design. The CFD results indicated that the maximum applicable temperature of PTFE is about 533 K (260 °C, even though its melting point is around 600 K. This result implies that the PTFE is a potential material for the sulfuric acid transfer system. The CFD simulations also confirmed that the sulfuric acid transfer system was designed properly for this particular investigation.

Environmental construction of nano-material design codes. The example of simulation codes used in the CMD workshop

Energy Technology Data Exchange (ETDEWEB)

Miyazaki, Mikiya [Japan Atomic Energy Research Inst., Center for Promotion of Computational Science and Engineering, Kizu, Kyoto (Japan)

2003-05-01

Generally it is well known that the R and D works on new materials or devices will play a central role on the evolution of future society. But, the old ways based on the empirical and experimental approach have already reached the limit, especially for dealing with a strange substance and material. The structure of a substance and material is needed to be dealt with in detail by quantum mechanics, because the limit on accuracy has come in sight in the calculation using a classical theory. The research on the latest electronic state calculation technique founded on quantum mechanics made a great advance as the technique of solving these problems as well as the technique of a computational materials design. It enables the prediction of material properties because it is based on First Principles. Therefore, in the future it is expected to have a very high possibility of becoming a breakthrough in such a situation. In this article, the example calculation results by PC cluster on the codes (MACHIKANEYAMA-2000, OSAKA-2000) used in the CMD (Computational Materials Design) workshop, held on Sep. 19-21, at ITBL-Building and International Institute for Advanced Studies under the auspices of the University of Osaka, are described. Furthermore, the graphical user interfaces on the codes are examined. (author)

Computational nano-materials design for high-TC ferromagnetism in wide-gap magnetic semiconductors

International Nuclear Information System (INIS)

Katayama-Yoshida, H.; Sato, K.; Fukushima, T.; Toyoda, M.; Kizaki, H.; Dinh, V.A.; Dederichs, P.H.

2007-01-01

We propose materials design of high-T C wide band-gap dilute magnetic semiconductors (DMSs) based on first-principles calculations by using the Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) method. First, we discuss a unified physical picture of ferromagnetism in II-VI and III-V DMSs and show that DMS family is categorized into two groups depending on the electronic structure. One is the system where Zener's double exchange mechanism dominates in the ferromagnetic interaction, and in the other systems Zener's p-d exchange mechanism dominates. Next, we develop an accurate method for T C calculation for the DMSs and show that the mean field approximation completely fails to predict Curie temperature of DMS in particular for wide-gap DMS where the exchange interaction is short-ranged. The calculated T C of homogeneous DMSs by using the present method agrees very well with available experimental values. For more realistic material design, we simulate spinodal nano-decomposition by applying the Monte Carlo method to the Ising model with ab initio chemical pair interactions between magnetic impurities in DMS. It is found that by controlling the dimensionality of the decomposition various characteristic phases occur in DMS such as 3D Dairiseki-phase and 1D Konbu-phase, and it is suggested that super-paramagnetic blocking phenomena should be important to understand the magnetism of wide-gap DMS. Based on the present simulations for spinodal nano-decomposition, we propose a new crystal growth method of positioning by seeding and shape controlling method in 100 Tera-bit density of nano-magnets in the semiconductor matrix with high-T C (or high-T B )

Nano-Scale Positioning Design with Piezoelectric Materials

Directory of Open Access Journals (Sweden)

Yung Yue Chen

2017-12-01

Full Text Available Piezoelectric materials naturally possess high potential to deliver nano-scale positioning resolution; hence, they are adopted in a variety of engineering applications widely. Unfortunately, unacceptable positioning errors always appear because of the natural hysteresis effect of the piezoelectric materials. This natural property must be mitigated in practical applications. For solving this drawback, a nonlinear positioning design is proposed in this article. This nonlinear positioning design of piezoelectric materials is realized by the following four steps: 1. The famous Bouc–Wen model is utilized to present the input and output behaviors of piezoelectric materials; 2. System parameters of the Bouc–Wen model that describe the characteristics of piezoelectric materials are simultaneously identified with the particle swam optimization method; 3. Stability verification for the identified Bouc–Wen model; 4. A nonlinear feedback linearization control design is derived for the nano-scale positioning design of the piezoelectric material, mathematically. One important contribution of this investigation is that the positioning error between the output displacement of the controlled piezoelectric materials and the desired trajectory in nano-scale level can be proven to converge to zero asymptotically, under the effect of the hysteresis.

General aviation design synthesis utilizing interactive computer graphics

Science.gov (United States)

Galloway, T. L.; Smith, M. R.

1976-01-01

Interactive computer graphics is a fast growing area of computer application, due to such factors as substantial cost reductions in hardware, general availability of software, and expanded data communication networks. In addition to allowing faster and more meaningful input/output, computer graphics permits the use of data in graphic form to carry out parametric studies for configuration selection and for assessing the impact of advanced technologies on general aviation designs. The incorporation of interactive computer graphics into a NASA developed general aviation synthesis program is described, and the potential uses of the synthesis program in preliminary design are demonstrated.

Computer aided design for the nuclear industry

International Nuclear Information System (INIS)

Basson, Keith

1986-01-01

The paper concerns the new computer aided design (CAD) centre for the United Kingdom nuclear industry, and its applications. A description of the CAD system is given, including the current projects at the CAD centre. Typical applications of the 3D CAD plant based models, stress analysis studies, and the extraction of data from CAD drawings to produce associated documentation, are all described. Future developments using computer aided design systems are also considered. (U.K.)

Excel Computational Design Tool: Multifunctional Structure-Battery Materials

National Research Council Canada - National Science Library

Thomas, James

2003-01-01

.... SBDT is implemented in Excel spreadsheet form and is capable of analyzing composite designs with several cross-section geometries including circular-annular rectangular-annular, arbitrary-box, and multilayers...

Concurrent design of composite materials and structures considering thermal conductivity constraints

Science.gov (United States)

Jia, J.; Cheng, W.; Long, K.

2017-08-01

This article introduces thermal conductivity constraints into concurrent design. The influence of thermal conductivity on macrostructure and orthotropic composite material is extensively investigated using the minimum mean compliance as the objective function. To simultaneously control the amounts of different phase materials, a given mass fraction is applied in the optimization algorithm. Two phase materials are assumed to compete with each other to be distributed during the process of maximizing stiffness and thermal conductivity when the mass fraction constraint is small, where phase 1 has superior stiffness and thermal conductivity whereas phase 2 has a superior ratio of stiffness to density. The effective properties of the material microstructure are computed by a numerical homogenization technique, in which the effective elasticity matrix is applied to macrostructural analyses and the effective thermal conductivity matrix is applied to the thermal conductivity constraint. To validate the effectiveness of the proposed optimization algorithm, several three-dimensional illustrative examples are provided and the features under different boundary conditions are analysed.

Computer Language For Optimization Of Design

Science.gov (United States)

Scotti, Stephen J.; Lucas, Stephen H.

1991-01-01

SOL is computer language geared to solution of design problems. Includes mathematical modeling and logical capabilities of computer language like FORTRAN; also includes additional power of nonlinear mathematical programming methods at language level. SOL compiler takes SOL-language statements and generates equivalent FORTRAN code and system calls. Provides syntactic and semantic checking for recovery from errors and provides detailed reports containing cross-references to show where each variable used. Implemented on VAX/VMS computer systems. Requires VAX FORTRAN compiler to produce executable program.

Rational design of reconfigurable prismatic architected materials

Science.gov (United States)

Overvelde, Johannes T. B.; Weaver, James C.; Hoberman, Chuck; Bertoldi, Katia

2017-01-01

Advances in fabrication technologies are enabling the production of architected materials with unprecedented properties. Most such materials are characterized by a fixed geometry, but in the design of some materials it is possible to incorporate internal mechanisms capable of reconfiguring their spatial architecture, and in this way to enable tunable functionality. Inspired by the structural diversity and foldability of the prismatic geometries that can be constructed using the snapology origami technique, here we introduce a robust design strategy based on space-filling tessellations of polyhedra to create three-dimensional reconfigurable materials comprising a periodic assembly of rigid plates and elastic hinges. Guided by numerical analysis and physical prototypes, we systematically explore the mobility of the designed structures and identify a wide range of qualitatively different deformations and internal rearrangements. Given that the underlying principles are scale-independent, our strategy can be applied to the design of the next generation of reconfigurable structures and materials, ranging from metre-scale transformable architectures to nanometre-scale tunable photonic systems.

Computer codes for RF cavity design

International Nuclear Information System (INIS)

Ko, K.

1992-08-01

In RF cavity design, numerical modeling is assuming an increasingly important role with the help of sophisticated computer codes and powerful yet affordable computers. A description of the cavity codes in use in the accelerator community has been given previously. The present paper will address the latest developments and discuss their applications to cavity toning and matching problems

Computing tools for accelerator design calculations

International Nuclear Information System (INIS)

Fischler, M.; Nash, T.

1984-01-01

This note is intended as a brief, summary guide for accelerator designers to the new generation of commercial and special processors that allow great increases in computing cost effectiveness. New thinking is required to take best advantage of these computing opportunities, in particular, when moving from analytical approaches to tracking simulations. In this paper, we outline the relevant considerations

Computational design of proteins with novel structure and functions

International Nuclear Information System (INIS)

Yang Wei; Lai Lu-Hua

2016-01-01

Computational design of proteins is a relatively new field, where scientists search the enormous sequence space for sequences that can fold into desired structure and perform desired functions. With the computational approach, proteins can be designed, for example, as regulators of biological processes, novel enzymes, or as biotherapeutics. These approaches not only provide valuable information for understanding of sequence–structure–function relations in proteins, but also hold promise for applications to protein engineering and biomedical research. In this review, we briefly introduce the rationale for computational protein design, then summarize the recent progress in this field, including de novo protein design, enzyme design, and design of protein–protein interactions. Challenges and future prospects of this field are also discussed. (topical review)

Computational chemical product design problems under property uncertainties

DEFF Research Database (Denmark)

Frutiger, Jerome; Cignitti, Stefano; Abildskov, Jens

2017-01-01

Three different strategies of how to combine computational chemical product design with Monte Carlo based methods for uncertainty analysis of chemical properties are outlined. One method consists of a computer-aided molecular design (CAMD) solution and a post-processing property uncertainty...... fluid design. While the higher end of the uncertainty range of the process model output is similar for the best performing fluids, the lower end of the uncertainty range differs largely....

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

Directory of Open Access Journals (Sweden)

Traykov Alexander

2015-01-01

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

An Integrated Computational and Experimental Approach Toward the Design of Materials for Fuel Cell Systems

Science.gov (United States)

2012-10-01

13 Based on the limited work done, the best reported ORR chalcogenide electrocatalysts for PEMFC applications can be ranked as follows: MoRuSe... PEMFC catalysts is the durability of the catalyst particles. Particle size distribution tends to shift towards larger particles during the...the design of new materials for applications in PEMFCs . Reference: A more detailed treatment of the topics of this section, Experimental Target 11

Efficient Use of Preisach Hysteresis Model in Computer Aided Design

Directory of Open Access Journals (Sweden)

IONITA, V.

2013-05-01

Full Text Available The paper presents a practical detailed analysis regarding the use of the classical Preisach hysteresis model, covering all the steps, from measuring the necessary data for the model identification to the implementation in a software code for Computer Aided Design (CAD in Electrical Engineering. An efficient numerical method is proposed and the hysteresis modeling accuracy is tested on magnetic recording materials. The procedure includes the correction of the experimental data, which are used for the hysteresis model identification, taking into account the demagnetizing effect for the sample that is measured in an open-circuit device (a vibrating sample magnetometer.

The Use of Computer Graphics in the Design Process.

Science.gov (United States)

Palazzi, Maria

This master's thesis examines applications of computer technology to the field of industrial design and ways in which technology can transform the traditional process. Following a statement of the problem, the history and applications of the fields of computer graphics and industrial design are reviewed. The traditional industrial design process…

Digital computer structure and design

CERN Document Server

Townsend, R

2014-01-01

Digital Computer Structure and Design, Second Edition discusses switching theory, counters, sequential circuits, number representation, and arithmetic functions The book also describes computer memories, the processor, data flow system of the processor, the processor control system, and the input-output system. Switching theory, which is purely a mathematical concept, centers on the properties of interconnected networks of ""gates."" The theory deals with binary functions of 1 and 0 which can change instantaneously from one to the other without intermediate values. The binary number system is

Computer codes for RF cavity design

International Nuclear Information System (INIS)

Ko, K.

1992-01-01

In RF cavity design, numerical modeling is assuming an increasingly important role with the help of sophisticated computer codes and powerful yet affordable computers. A description of the cavity codes in use in the accelerator community has been given previously. The present paper will address the latest developments and discuss their applications to cavity tuning and matching problems. (Author) 8 refs., 10 figs

The preliminary design of real-time neutron fissile material monitoring system

International Nuclear Information System (INIS)

Shi Jun; Ren Zhongguo; Zhang Ming; Zhao Zhiping; Chen Qi

2013-01-01

In this paper we present the preliminary design to carry out real-time neutron fissile material monitoring system, The system includes hardware and data acquisition software. For the hardware, it is employed with He3 proportional tubes as neutron detectors, polyethylene as moderator, and, to achieve the remote counting, RM4036 counting modules are connected to the remote computer through the 485 ports. The software with real-time data display and storage, alarm and other functions are developed using Visual Basic 6.0. (authors)

A high performance scientific cloud computing environment for materials simulations

OpenAIRE

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

2011-01-01

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

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

Science.gov (United States)

Buongiorno Nardelli, Marco

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

Computational 2D Materials Database

DEFF Research Database (Denmark)

Rasmussen, Filip Anselm; Thygesen, Kristian Sommer

2015-01-01

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

Optimal Design of Porous Materials

DEFF Research Database (Denmark)

Andreassen, Erik

The focus of this thesis is topology optimization of material microstructures. That is, creating new materials, with attractive properties, by combining classic materials in periodic patterns. First, large-scale topology optimization is used to design complicated three-dimensional materials......, throughout the thesis extra attention is given to obtain structures that can be manufactured. That is also the case in the final part, where a simple multiscale method for the optimization of structural damping is presented. The method can be used to obtain an optimized component with structural details...

Computational Chemical Synthesis Analysis and Pathway Design

Directory of Open Access Journals (Sweden)

Fan Feng

2018-06-01

Full Text Available With the idea of retrosynthetic analysis, which was raised in the 1960s, chemical synthesis analysis and pathway design have been transformed from a complex problem to a regular process of structural simplification. This review aims to summarize the developments of computer-assisted synthetic analysis and design in recent years, and how machine-learning algorithms contributed to them. LHASA system started the pioneering work of designing semi-empirical reaction modes in computers, with its following rule-based and network-searching work not only expanding the databases, but also building new approaches to indicating reaction rules. Programs like ARChem Route Designer replaced hand-coded reaction modes with automatically-extracted rules, and programs like Chematica changed traditional designing into network searching. Afterward, with the help of machine learning, two-step models which combine reaction rules and statistical methods became the main stream. Recently, fully data-driven learning methods using deep neural networks which even do not require any prior knowledge, were applied into this field. Up to now, however, these methods still cannot replace experienced human organic chemists due to their relatively low accuracies. Future new algorithms with the aid of powerful computational hardware will make this topic promising and with good prospects.

Kurver for Computer Assisteret Geometrisk Design

DEFF Research Database (Denmark)

Gravesen, Jens

1999-01-01

Dette hæfte indeholder en introduktion til computer assisteret geometrisk design (CAGD). der argumenteres for, at kurver udtrykt ved hjælp af polynomier er velegnede til design formål og at det specielt er attraktivt at bruge dem i form af Bézier-kurver.Med udgangspunkt i de Casteljau's algoritme...

Computational Quantum Mechanics for Materials Engineers The EMTO Method and Applications

CERN Document Server

Vitos, L

2007-01-01

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

Curves and surfaces for computer-aided geometric design a practical guide

CERN Document Server

Farin, Gerald

1992-01-01

A leading expert in CAGD, Gerald Farin covers the representation, manipulation, and evaluation of geometric shapes in this the Third Edition of Curves and Surfaces for Computer Aided Geometric Design. The book offers an introduction to the field that emphasizes Bernstein-Bezier methods and presents subjects in an informal, readable style, making this an ideal text for an introductory course at the advanced undergraduate or graduate level.The Third Edition includes a new chapter on Topology, offers new exercises and sections within most chapters, combines the material on Geometric Continuity i

Efficient technique for computational design of thermoelectric materials

Science.gov (United States)

Núñez-Valdez, Maribel; Allahyari, Zahed; Fan, Tao; Oganov, Artem R.

2018-01-01

Efficient thermoelectric materials are highly desirable, and the quest for finding them has intensified as they could be promising alternatives to fossil energy sources. Here we present a general first-principles approach to predict, in multicomponent systems, efficient thermoelectric compounds. The method combines a robust evolutionary algorithm, a Pareto multiobjective optimization, density functional theory and a Boltzmann semi-classical calculation of thermoelectric efficiency. To test the performance and reliability of our overall framework, we use the well-known system Bi2Te3-Sb2Te3.

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

Science.gov (United States)

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…

Design a computational program to calculate the composition variations of nuclear materials in the reactor operations

International Nuclear Information System (INIS)

Mohmmadnia, Meysam; Pazirandeh, Ali; Sedighi, Mostafa; Bahabadi, Mohammad Hassan Jalili; Tayefi, Shima

2013-01-01

Highlights: ► The atomic densities of light and heavy materials are calculated. ► The solution is obtained using Runge–Kutta–Fehlberg method. ► The material depletion is calculated for constant flux and constant power condition. - Abstract: The present work investigates an appropriate way to calculate the variations of nuclides composition in the reactor core during operations. Specific Software has been designed for this purpose using C#. The mathematical approach is based on the solution of Bateman differential equations using a Runge–Kutta–Fehlberg method. Material depletion at constant flux and constant power can be calculated with this software. The inputs include reactor power, time step, initial and final times, order of Taylor Series to calculate time dependent flux, time unit, core material composition at initial condition (consists of light and heavy radioactive materials), acceptable error criterion, decay constants library, cross sections database and calculation type (constant flux or constant power). The atomic density of light and heavy fission products during reactor operation is obtained with high accuracy as the program outputs. The results from this method compared with analytical solution show good agreements

Consumer Driven Computer Game Design

OpenAIRE

Trappey, Charles

2005-01-01

The Critical Incident Techniques (CIT) is widely used to study customer satisfaction and dissatisfaction in the service industry. CIT provides questionnaire respondents with an open format to describe in their own words incidents that create lasting impressions. The purpose of this research is to develop a methodology for computer game design with the goal and intent of creating games that increase the consumer’s satisfaction through play. Too often game designers, either with or without inte...

Design of a modular digital computer system, DRL 4. [for meeting future requirements of spaceborne computers

Science.gov (United States)

1972-01-01

The design is reported of an advanced modular computer system designated the Automatically Reconfigurable Modular Multiprocessor System, which anticipates requirements for higher computing capacity and reliability for future spaceborne computers. Subjects discussed include: an overview of the architecture, mission analysis, synchronous and nonsynchronous scheduling control, reliability, and data transmission.

Software For Computer-Aided Design Of Control Systems

Science.gov (United States)

Wette, Matthew

1994-01-01

Computer Aided Engineering System (CAESY) software developed to provide means to evaluate methods for dealing with users' needs in computer-aided design of control systems. Interpreter program for performing engineering calculations. Incorporates features of both Ada and MATLAB. Designed to be flexible and powerful. Includes internally defined functions, procedures and provides for definition of functions and procedures by user. Written in C language.

SOFTWARE FOR COMPUTER-AIDED DESIGN OF CROSS-WEDGE ROLLING

OpenAIRE

A. A. Abramov; S. V. Medvedev

2013-01-01

The issues of computer technology creation of 3D-design and engineering analysis of metal forming processes using cross wedge rolling methods (CWR) are considered. The developed software for computer-aided design and simulation of cross-wedge rolling is described.

Design tools and materials in creative work

DEFF Research Database (Denmark)

Hansen, Nicolai Brodersen; Dalsgaard, Peter; Halskov, Kim

2017-01-01

-oriented perspectives, we wish to examine the potentials and limitations in current uses of design tools and materials, and discuss and explore when and how we can introduce ones. Participation in the workshop requires participants to document and analyse central themes in a case, and the resulting material will serve......This workshop aims to examine and discuss the role and nature of design tools and materials in creative work, and to explore how novel tools can meaningfully combine existing and novel tools to support and augment creative work. By exploring and combining methodological, theoretical, and design...

ISAMBARD: an open-source computational environment for biomolecular analysis, modelling and design.

Science.gov (United States)

Wood, Christopher W; Heal, Jack W; Thomson, Andrew R; Bartlett, Gail J; Ibarra, Amaurys Á; Brady, R Leo; Sessions, Richard B; Woolfson, Derek N

2017-10-01

The rational design of biomolecules is becoming a reality. However, further computational tools are needed to facilitate and accelerate this, and to make it accessible to more users. Here we introduce ISAMBARD, a tool for structural analysis, model building and rational design of biomolecules. ISAMBARD is open-source, modular, computationally scalable and intuitive to use. These features allow non-experts to explore biomolecular design in silico. ISAMBARD addresses a standing issue in protein design, namely, how to introduce backbone variability in a controlled manner. This is achieved through the generalization of tools for parametric modelling, describing the overall shape of proteins geometrically, and without input from experimentally determined structures. This will allow backbone conformations for entire folds and assemblies not observed in nature to be generated de novo, that is, to access the 'dark matter of protein-fold space'. We anticipate that ISAMBARD will find broad applications in biomolecular design, biotechnology and synthetic biology. A current stable build can be downloaded from the python package index (https://pypi.python.org/pypi/isambard/) with development builds available on GitHub (https://github.com/woolfson-group/) along with documentation, tutorial material and all the scripts used to generate the data described in this paper. d.n.woolfson@bristol.ac.uk or chris.wood@bristol.ac.uk. Supplementary data are available at Bioinformatics online. © The Author(s) 2017. Published by Oxford University Press.

Material mediation and embodied actions in collaborative design process

Directory of Open Access Journals (Sweden)

Henna Lahti

2016-02-01

Full Text Available Material and embodied practices are an intrinsic part of craft and design education. This article reports a study in which textile teacher-students designed three-dimensional toys based on children’s drawings. Three students in each team worked on the given materials and designed the shape of the toy together. Materials for designing were either: 1 pen and paper, 2 masking tape and thin cardboard, or 3 wire and non-woven interfacing fabric. After the modelling phase, the final toys were created by sewing. Research data consisted of the video recordings of three design sessions representing the various design materials given to the students. By conducting multiple levels of analysis, we examined how the participants used materials and gestures to support their communication. The results highlight the strengths of 3D modelling techniques, particularly through comparison with the drawing technique undertaken by one design team. We found that simple material tools support students’ design process and suggest this could be applied to other design settings.

Computer-assisted spectral design and synthesis

Science.gov (United States)

Vadakkumpadan, Fijoy; Wang, Qiqi; Sun, Yinlong

2005-01-01

In this paper, we propose a computer-assisted approach for spectral design and synthesis. This approach starts with some initial spectrum, modifies it interactively, evaluates the change, and decides the optimal spectrum. Given a requested change as function of wavelength, we model the change function using a Gaussian function. When there is the metameric constraint, from the Gaussian function of request change, we propose a method to generate the change function such that the result spectrum has the same color as the initial spectrum. We have tested the proposed method with different initial spectra and change functions, and implemented an interactive graphics environment for spectral design and synthesis. The proposed approach and graphics implementation for spectral design and synthesis can be helpful for a number of applications such as lighting of building interiors, textile coloration, and pigment development of automobile paints, and spectral computer graphics.

Designing Next Generation Rechargeable Battery Materials from First-Principles

Science.gov (United States)

Kim, Soo

Technology has advanced rapidly, especially in the twenty-first century, influencing our day-to-day life on unprecedented levels. Most such advances in technology are closely linked to, and often driven by, the discovery and design of new materials. It follows that the discovery of new materials can not only improve existing technologies but also lead to revolutionary ones. In particular, there is a growing need to develop new energy materials that are reliable, clean, and affordable for emerging applications such as portable electronics, electric vehicles, and power grid systems. Many researchers have been actively searching for more cost-effective and clean electrode materials for lithium-ion batteries (LIBs) during the last few decades. These new electrode materials are also required to achieve higher electrochemical performance, compared to the already commercialized electrodes. Unfortunately, discovering the next sustainable energy materials based on a traditional 'trial-and-error' method via experiment would be extremely slow and difficult. In the last two decades, computational compilations of battery material properties such as voltage, diffusivity, and phase stability against irreversible phase transformation(s) using first-principles density functional theory (DFT) calculations have helped researchers to understand the underlying mechanism in many oxide materials that are used as LIB electrodes. Here, we have examined the (001) and (111) surface structures of LiMn2O4 (LMO) spinel cathode materials using DFT calculations within the generalized gradient approximation (GGA) + U approach. Our theoretical results explain the observation of a wide spectrum of polyhedral shapes between (001)- and (111)-dominated LMO particles in experiments, which can be described by the narrow range of surface energies and their sensitivity to synthesis conditions. We further show that single-layer graphene coatings help suppress manganese dissolution in LMO by chemically

ITER status, design and material objectives

International Nuclear Information System (INIS)

Aymar, R.

2002-01-01

During the ITER Engineering Design Activities (EDA), completed in July 2001, the Joint Central Team and Home Teams developed a robust design of ITER, summarised in this paper, with parameters which fully meet the required scientific and technological objectives, construction costs and safety requirements, with appropriate margins. The design is backed by R and D to qualify the technology, including materials R and D. Materials for ITER components have been selected largely because of their availability and well-established manufacturing technologies, taking account of the low fluence experienced during neutron irradiation, and the experimental nature of the device. Nevertheless, for specific needs relevant to a future fusion reactor, improved materials, in particular for magnet structures, in-vessel components, and joints between the different materials needed for plasma facing components, have been successfully developed. Now, with the technical readiness to decide on ITER construction, negotiations, supported by coordinated technical activities of an international team and teams from participant countries, are underway on joint construction of ITER with a view to the signature/ratification of an agreement in 2003

Computer organization and design the hardware/software interface

CERN Document Server

Patterson, David A

2009-01-01

The classic textbook for computer systems analysis and design, Computer Organization and Design, has been thoroughly updated to provide a new focus on the revolutionary change taking place in industry today: the switch from uniprocessor to multicore microprocessors. This new emphasis on parallelism is supported by updates reflecting the newest technologies with examples highlighting the latest processor designs, benchmarking standards, languages and tools. As with previous editions, a MIPS processor is the core used to present the fundamentals of hardware technologies, assembly language, compu

Analog series-based scaffolds: computational design and exploration of a new type of molecular scaffolds for medicinal chemistry

Science.gov (United States)

Dimova, Dilyana; Stumpfe, Dagmar; Hu, Ye; Bajorath, Jürgen

2016-01-01

Aim: Computational design of and systematic search for a new type of molecular scaffolds termed analog series-based scaffolds. Materials & methods: From currently available bioactive compounds, analog series were systematically extracted, key compounds identified and new scaffolds isolated from them. Results: Using our computational approach, more than 12,000 scaffolds were extracted from bioactive compounds. Conclusion: A new scaffold definition is introduced and a computational methodology developed to systematically identify such scaffolds, yielding a large freely available scaffold knowledge base. PMID:28116132

Computer graphics application in the engineering design integration system

Science.gov (United States)

Glatt, C. R.; Abel, R. W.; Hirsch, G. N.; Alford, G. E.; Colquitt, W. N.; Stewart, W. A.

1975-01-01

The computer graphics aspect of the Engineering Design Integration (EDIN) system and its application to design problems were discussed. Three basic types of computer graphics may be used with the EDIN system for the evaluation of aerospace vehicles preliminary designs: offline graphics systems using vellum-inking or photographic processes, online graphics systems characterized by direct coupled low cost storage tube terminals with limited interactive capabilities, and a minicomputer based refresh terminal offering highly interactive capabilities. The offline line systems are characterized by high quality (resolution better than 0.254 mm) and slow turnaround (one to four days). The online systems are characterized by low cost, instant visualization of the computer results, slow line speed (300 BAUD), poor hard copy, and the early limitations on vector graphic input capabilities. The recent acquisition of the Adage 330 Graphic Display system has greatly enhanced the potential for interactive computer aided design.

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

International Nuclear Information System (INIS)

Keisch, B.

1993-01-01

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

Advances in regulation and package design for transportation or storage of radioactive materials 1991

International Nuclear Information System (INIS)

Carlson, R.W.; Fischer, L.E.; Chou, C.K.

1991-01-01

The design of packages for the transport or storage of radioactive materials, particularly spent nuclear fuel, has been evolving in three major areas. The most significant changes have been increases n the capacity of packages. Testing has received increasing importance to supplement analysis and to verify the accuracy of the computer models to represent the more complex designs. New materials have also been proposed that are capable of serving more than one function within a package which would reduce weight and offer the possibility of simplifying package design. It is the intent of the papers presented in this volume to address the impact of these developments by presenting papers that describe testing methods, materials development programs and recent package designs. Decommissioning of nuclear facilities is a field that is beginning to emerge as a major field of endeavor that spans the mechanical engineering, nuclear engineering and many other disciplines. Papers included in this publication describe efforts to understand the mechanics of decontamination of surfaces that have been exposed to radioactive materials and the application of robotics to perform tasks that would be excessively hazardous for humans. Presentation of these papers within the format of the ASME has been chosen to focus attention upon the importance of designing packages in accordance with the Boiler and Pressure Vessel Coal. The papers contained herein have been subjected to a formal review process in accordance with ASME requirements

DEFACTO: A Design Environment for Adaptive Computing Technology

National Research Council Canada - National Science Library

Hall, Mary

2003-01-01

This report describes the activities of the DEFACTO project, a Design Environment for Adaptive Computing Technology funded under the DARPA Adaptive Computing Systems and Just-In-Time-Hardware programs...

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

OpenAIRE

Hilal Karakış; Ayşen Karamete; Aydın Okçu

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 fractions to fourth-grade students. The skill levels of these students were gauged before and after receiving the computer-assisted instruction. We str...

Mass of materials: the impact of designers on construction ergonomics.

Science.gov (United States)

Smallwood, John

2012-01-01

Many construction injuries are musculoskeletal related in the form of sprains and strains arising from the handling of materials, which are specified by designers. The paper presents the results of a study conducted among delegates attending two 'designing for H&S' (DfH&S) seminars using a questionnaire. The salient findings include: the level of knowledge relative to the mass and density of materials is limited; designers generally do not consider the mass and density of materials when designing structures and elements and specifying materials; to a degree designers appreciate that the mass and density of materials impact on construction ergonomics; designers rate their knowledge of the mass and density of materials as limited, and designers appreciate the potential of the consideration of the mass and density of materials to contribute to an improvement in construction ergonomics. Conclusions include: designers lack the requisite knowledge relative to the mass and density of materials; designers are thus precluded from conducting optimum design hazard identification and risk assessments, and tertiary built environment designer education does not enlighten designers relative to construction ergonomics. Recommendations include: tertiary built environment designer education should construction ergonomics; professional associations should raise the level of awareness relative to construction ergonomics, and design practices should include a category 'mass and density of materials' in their practice libraries.

Computational manufacturing as a bridge between design and production.

Science.gov (United States)

Tikhonravov, Alexander V; Trubetskov, Michael K

2005-11-10

Computational manufacturing of optical coatings is a research area that can be placed between theoretical designing and practical manufacturing in the same way that computational physics can be placed between theoretical and experimental physics. Investigations in this area have been performed for more than 30 years under the name of computer simulation of manufacturing and monitoring processes. Our goal is to attract attention to the increasing importance of computational manufacturing at the current state of the art in the design and manufacture of optical coatings and to demonstrate possible applications of this research tool.

Extending ITER materials design to welded joints

Energy Technology Data Exchange (ETDEWEB)

Tavassoli, A.-A.F. [DMN/Dir, CEA/Saclay, Commissariat a l' Energie Atomique, 91191 Gif sur Yvette cedex (France)]. E-mail: tavassoli@cea.fr

2007-08-01

This paper extends the ITER materials properties documentation to weld metals and incorporates the needs of Test Blanket Modules for higher temperature materials properties. Since the main structural material selected for ITER is type 316L(N)-IG, the paper is focused on weld metals and joining techniques for this steel. Materials properties data are analysed according to the French design and construction rules for nuclear components (RCC-MR) and design allowables are equally derived using the same rules. Particular attention is paid to the type of weld metal, to the type and position of welding and their influence on the materials properties data and design allowables. The primary goal of this work, starting with 19-12-2 weld metal, is to produce comprehensive materials properties documentations that when combined with codification and inspection documents would satisfy ITER licensing needs. As a result, structural stability and capability of welded joints during manufacturing of ITER components and their subsequent service, including the effects of irradiation and eventual incidental or accidental situations, are also covered.

Comparative Evaluation of a Four-Implant-Supported Polyetherketoneketone Framework Prosthesis: A Three-Dimensional Finite Element Analysis Based on Cone Beam Computed Tomography and Computer-Aided Design.

Science.gov (United States)

Lee, Ki-Sun; Shin, Sang-Wan; Lee, Sang-Pyo; Kim, Jong-Eun; Kim, Jee-Hwan; Lee, Jeong-Yol

The purpose of this pilot study was to evaluate and compare polyetherketoneketone (PEKK) with different framework materials for implant-supported prostheses by means of a three-dimensional finite element analysis (3D-FEA) based on cone beam computed tomography (CBCT) and computer-aided design (CAD) data. A geometric model that consisted of four maxillary implants supporting a prosthesis framework was constructed from CBCT and CAD data of a treated patient. Three different materials (zirconia, titanium, and PEKK) were selected, and their material properties were simulated using FEA software in the generated geometric model. In the PEKK framework (ie, low elastic modulus) group, the stress transferred to the implant and simulated adjacent tissue was reduced when compressive stress was dominant, but increased when tensile stress was dominant. This study suggests that the shock-absorbing effects of a resilient implant-supported framework are limited in some areas and that rigid framework material shows a favorable stress distribution and safety of overall components of the prosthesis.

Computational Fragment-Based Drug Design: Current Trends, Strategies, and Applications.

Science.gov (United States)

Bian, Yuemin; Xie, Xiang-Qun Sean

2018-04-09

Fragment-based drug design (FBDD) has become an effective methodology for drug development for decades. Successful applications of this strategy brought both opportunities and challenges to the field of Pharmaceutical Science. Recent progress in the computational fragment-based drug design provide an additional approach for future research in a time- and labor-efficient manner. Combining multiple in silico methodologies, computational FBDD possesses flexibilities on fragment library selection, protein model generation, and fragments/compounds docking mode prediction. These characteristics provide computational FBDD superiority in designing novel and potential compounds for a certain target. The purpose of this review is to discuss the latest advances, ranging from commonly used strategies to novel concepts and technologies in computational fragment-based drug design. Particularly, in this review, specifications and advantages are compared between experimental and computational FBDD, and additionally, limitations and future prospective are discussed and emphasized.

Computer-aided drug design at Boehringer Ingelheim

Science.gov (United States)

Muegge, Ingo; Bergner, Andreas; Kriegl, Jan M.

2017-03-01

Computer-Aided Drug Design (CADD) is an integral part of the drug discovery endeavor at Boehringer Ingelheim (BI). CADD contributes to the evaluation of new therapeutic concepts, identifies small molecule starting points for drug discovery, and develops strategies for optimizing hit and lead compounds. The CADD scientists at BI benefit from the global use and development of both software platforms and computational services. A number of computational techniques developed in-house have significantly changed the way early drug discovery is carried out at BI. In particular, virtual screening in vast chemical spaces, which can be accessed by combinatorial chemistry, has added a new option for the identification of hits in many projects. Recently, a new framework has been implemented allowing fast, interactive predictions of relevant on and off target endpoints and other optimization parameters. In addition to the introduction of this new framework at BI, CADD has been focusing on the enablement of medicinal chemists to independently perform an increasing amount of molecular modeling and design work. This is made possible through the deployment of MOE as a global modeling platform, allowing computational and medicinal chemists to freely share ideas and modeling results. Furthermore, a central communication layer called the computational chemistry framework provides broad access to predictive models and other computational services.

Bionic Design, Materials and Performance of Bone Tissue Scaffolds

Directory of Open Access Journals (Sweden)

Tong Wu

2017-10-01

Full Text Available Design, materials, and performance are important factors in the research of bone tissue scaffolds. This work briefly describes the bone scaffolds and their anatomic structure, as well as their biological and mechanical characteristics. Furthermore, we reviewed the characteristics of metal materials, inorganic materials, organic polymer materials, and composite materials. The importance of the bionic design in preoperative diagnosis models and customized bone scaffolds was also discussed, addressing both the bionic structure design (macro and micro structure and the bionic performance design (mechanical performance and biological performance. Materials and performance are the two main problems in the development of customized bone scaffolds. Bionic design is an effective way to solve these problems, which could improve the clinical application of bone scaffolds, by creating a balance between mechanical performance and biological performance.

Molecular designing of nanoparticles and functional materials

Directory of Open Access Journals (Sweden)

Ignjatović Nenad L.

2017-01-01

Full Text Available The interdisciplinary research team implemented the program titled “Molecular designing of nanoparticles with controlled morphological and physicochemical characteristics and functional materials based on them” (MODENAFUNA, between 2011 and 2016, gaining new knowledge significant to the further improvement of nanomaterials and nanotechnologies. It gathered under its umbrella six main interrelated topics pertaining to the design and control of morphological and physicochemical properties of nanoparticles and functional material based on them using new methods of synthesis and processing: 1 inorganic nanoparticles, 2 cathode materials for lithium-ion batteries, 3 functional ceramics with improved electrical and optical properties, 4 full density nanostructured calcium phosphate and functionally-graded materials, 5 nano-calcium phosphate in bone tissue engineering and 6 biodegradable micro- and nano-particles for the controlled delivery of medicaments. [Project of the Serbian Ministry of Education, Science and Technological Development, Grant no. III45004: Molecular designing of nanoparticles with controlled morphological and physicochemical characteristics and functional materials based on them

Thermoelectric nanomaterials materials design and applications

CERN Document Server

Koumoto, Kunihito

2014-01-01

Presently, there is an intense race throughout the world to develop good enough thermoelectric materials which can be used in wide scale applications. This book focuses comprehensively on very recent up-to-date breakthroughs in thermoelectrics utilizing nanomaterials and methods based in nanoscience. Importantly, it provides the readers with methodology and concepts utilizing atomic scale and nanoscale materials design (such as superlattice structuring, atomic network structuring and properties control, electron correlation design, low dimensionality, nanostructuring, etc.). Furthermore, also

Rational design of metal-organic electronic devices: A computational perspective

Science.gov (United States)

Chilukuri, Bhaskar

Organic and organometallic electronic materials continue to attract considerable attention among researchers due to their cost effectiveness, high flexibility, low temperature processing conditions and the continuous emergence of new semiconducting materials with tailored electronic properties. In addition, organic semiconductors can be used in a variety of important technological devices such as solar cells, field-effect transistors (FETs), flash memory, radio frequency identification (RFID) tags, light emitting diodes (LEDs), etc. However, organic materials have thus far not achieved the reliability and carrier mobility obtainable with inorganic silicon-based devices. Hence, there is a need for finding alternative electronic materials other than organic semiconductors to overcome the problems of inferior stability and performance. In this dissertation, I research the development of new transition metal based electronic materials which due to the presence of metal-metal, metal-pi, and pi-pi interactions may give rise to superior electronic and chemical properties versus their organic counterparts. Specifically, I performed computational modeling studies on platinum based charge transfer complexes and d 10 cyclo-[M(mu-L)]3 trimers (M = Ag, Au and L = monoanionic bidentate bridging (C/N~C/N) ligand). The research done is aimed to guide experimental chemists to make rational choices of metals, ligands, substituents in synthesizing novel organometallic electronic materials. Furthermore, the calculations presented here propose novel ways to tune the geometric, electronic, spectroscopic, and conduction properties in semiconducting materials. In addition to novel material development, electronic device performance can be improved by making a judicious choice of device components. I have studied the interfaces of a p-type metal-organic semiconductor viz cyclo-[Au(mu-Pz)] 3 trimer with metal electrodes at atomic and surface levels. This work was aimed to guide the device

Use of the Materials Genome Initiative (MGI approach in the design of improved-performance fiber-reinforced SiC/SiC ceramic-matrix composites (CMCs

Directory of Open Access Journals (Sweden)

Jennifer S. Snipes

2016-07-01

Full Text Available New materials are traditionally developed using costly and time-consuming trial-and-error experimental efforts. This is followed by an even lengthier material-certification process. Consequently, it takes 10 to 20 years before a newly-discovered material is commercially employed. An alternative approach to the development of new materials is the so-called materials-by-design approach within which a material is treated as a complex hierarchical system, and its design and optimization is carried out by employing computer-aided engineering analyses, predictive tools and available material databases. In the present work, the materials-by-design approach is utilized to design a grade of fiber-reinforced (FR SiC/SiC ceramic matrix composites (CMCs, the type of materials which are currently being used in stationary components, and are considered for use in rotating components, of the hot sections of gas-turbine engines. Towards that end, a number of mathematical functions and numerical models are developed which relate CMC constituents’ (fibers, fiber coating and matrix microstructure and their properties to the properties and performance of the CMC as a whole. To validate the newly-developed materials-by-design approach, comparisons are made between experimentally measured and computationally predicted selected CMC mechanical properties. Then an optimization procedure is employed to determine the chemical makeup and processing routes for the CMC constituents so that the selected mechanical properties of the CMCs are increased to a preset target level.

Material properties requirements for LMFBR structural design: General considerations and data needs

Energy Technology Data Exchange (ETDEWEB)

Pugh, C E [Oak Ridge National Laboratory, Oak Ridge, TN (United States); Purdy, C M [U.S. Energy Research and Development Administration (United States)

1977-07-01

A statement is given of material properties information needed in connection with the structural design technology for liquid-metal fast breeder reactor (LMFBR) primary circuit components. Implementation of current analysis methods and criteria is considered with an emphasis on data and data correlations for performing elastic-plastic and creep analyses, for establishing allowable stress limits, and for computing creep-fatigue damage. Further development of the technology is discussed in relation to properties information. Emphasis is placed on improved constitutive equations for representing inelastic material behavior, on procedures for treating time-dependent fatigue, and on criteria for creep rupture. The properties are generally discussed without regard to specific alloys, since most categories of information are needed for each major structural material. Some sample experimental results are given for type 304 stainless steel and 2 1/4 Cr-1 Mo steel. (author)

Material properties requirements for LMFBR structural design: general considerations and data needs

International Nuclear Information System (INIS)

Pugh, C.E.; Purdy, C.M.

1977-01-01

A statement is given of material properties information needed in connection with the structural design technology for liquid-metal fast breeder reactor (LMFBR) primary circuit components. Implementation of current analysis methods and criteria is considered with an emphasis on data and data correlations for performing elastic-plastic and creep analyses, for establishing allowable stress limits, and for computing creep-fatigue damage. Further development of the technology is discussed in relation to properties information. Emphasis is placed on improved constitutive equations for representing inelastic material behavior, on procedures for treating time-dependent fatigue, and on criteria for creep rupture. The properties are generally discussed without regard to specific alloys, since most categories of information are needed for each major structural material. Some sample experimental results are given for type 304 stainless steel and 2 1 / 4 Cr-1 Mo steel

Structured Design Language for Computer Programs

Science.gov (United States)

Pace, Walter H., Jr.

1986-01-01

Box language used at all stages of program development. Developed to provide improved productivity in designing, coding, and maintaining computer programs. BOX system written in FORTRAN 77 for batch execution.

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

Science.gov (United States)

Piro, Markus Hans Alexander

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

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

Energy Technology Data Exchange (ETDEWEB)

Stoller, RE

2004-07-15

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

Error Mitigation in Computational Design of Sustainable Energy Materials

DEFF Research Database (Denmark)

Christensen, Rune

by individual C=O bonds. Energy corrections applied to C=O bonds significantly reduce systematic errors and can be extended to adsorbates. A similar study is performed for intermediates in the oxygen evolution and oxygen reduction reactions. An identified systematic error on peroxide bonds is found to also...... be present in the OOH* adsorbate. However, the systematic error will almost be canceled by inclusion of van der Waals energy. The energy difference between key adsorbates is thus similar to that previously found. Finally, a method is developed for error estimation in computationally inexpensive neural...

Materials data base as an interface between fusion reactor designs and materials development

International Nuclear Information System (INIS)

Ishino, S.; Iwata, S.

1983-01-01

The materials data base is an integrated information system of experimental and/or calculated data of materials being compiled to meet the broad needs for materials data by taking advantage of the data base management systems. In this paper the objective of such computerized data base is described from the viewpoint of materials engineers and fusion system designers. Materials data spread themselves widely from the field that relates fundamental understanding of the behaviors of electrons, atoms, vacancies, dislocations and so on to the performance of components, devices, machines and systems. In our approach this information is described as ''relations'' by a set of tables which comprise related variables, for example, a set of values about essential properties for materials selection. This approach based on the relational model enables relational operations, i.e. SELECTION, PROJECTION, JOIN and so on, to select suitable materials, to set trade-off parameters for system designers and to establish design criteria. Stored data comprise (i) fundamental properties for all elements and potential structural materials, (ii) low cycle fatigue, irradiation creep and swelling data for type 316 stainless steels. These data have been selected and evaluated from critical reviews of existing data base of about 2 mega bytes data, some examples of materials selections and extraction of trade-off parameters are shown as a subject of critical issue concerning how to bridge the large gap between materials developments and system designs. (author)

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

Science.gov (United States)

Mikulecky, Larry

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

46 CFR 58.05-1 - Material, design and construction.

Science.gov (United States)

2010-10-01

... 46 Shipping 2 2010-10-01 2010-10-01 false Material, design and construction. 58.05-1 Section 58.05... AUXILIARY MACHINERY AND RELATED SYSTEMS Main Propulsion Machinery § 58.05-1 Material, design and construction. (a) The material, design, construction, workmanship, and arrangement of main propulsion machinery...

Using learning materials for design-based interventions

DEFF Research Database (Denmark)

Gissel, Stig Toke

2015-01-01

This article considers a methodological issue concerning the use of learning materials for interventions in design-based research. When the researcher uses existing or creates new didacticised learning materials for research purposes and tests their applicability in authentic contexts, many...... variables are in play. When using or designing a learning material a lot of choices have to be made and effects are difficult to isolate. The advantage of using learning materials for interventions is that results could have high ecological validity. In the article this methodological issue is exemplified...... through a research project using and developing digital learning materials for developing literacy in the early grades. One of many important choices to be made in elaborating this learning material concerns which texts should be used for supporting students’ literacy development in the lower grades...

Design and production of a novel sand materials strength testing machine for foundry applications

DEFF Research Database (Denmark)

Nwaogu, Ugochukwu Chibuzoh; Hansen, K. S.; Tiedje, Niels Skat

2012-01-01

testing machine was designed and built for both green sand and chemically-bonded sand materials. This machine measures and presents the loading response as a force-displacement profile from which the mechanical properties of the moulding materials can be deduced. The system was interfaced to a computer......In the foundry, existing strength testing machines are used to measure only the maximum fracture strength of mould and core materials. With traditionally used methods, the loading history to ascertain deformation of the material is not available. In this paper, a novel moulding material strength...... with a commercial PC based-control and data acquisition software. The testing conditions and operations are specified in the user interface and the data acquisition is made according to specifications. The force and displacements were calibrated to ensure consistency and reliability of the measurement data...

Metamodels for Computer-Based Engineering Design: Survey and Recommendations

Science.gov (United States)

Simpson, Timothy W.; Peplinski, Jesse; Koch, Patrick N.; Allen, Janet K.

1997-01-01

The use of statistical techniques to build approximations of expensive computer analysis codes pervades much of todays engineering design. These statistical approximations, or metamodels, are used to replace the actual expensive computer analyses, facilitating multidisciplinary, multiobjective optimization and concept exploration. In this paper we review several of these techniques including design of experiments, response surface methodology, Taguchi methods, neural networks, inductive learning, and kriging. We survey their existing application in engineering design and then address the dangers of applying traditional statistical techniques to approximate deterministic computer analysis codes. We conclude with recommendations for the appropriate use of statistical approximation techniques in given situations and how common pitfalls can be avoided.

Integrating computer programs for engineering analysis and design

Science.gov (United States)

Wilhite, A. W.; Crisp, V. K.; Johnson, S. C.

1983-01-01

The design of a third-generation system for integrating computer programs for engineering and design has been developed for the Aerospace Vehicle Interactive Design (AVID) system. This system consists of an engineering data management system, program interface software, a user interface, and a geometry system. A relational information system (ARIS) was developed specifically for the computer-aided engineering system. It is used for a repository of design data that are communicated between analysis programs, for a dictionary that describes these design data, for a directory that describes the analysis programs, and for other system functions. A method is described for interfacing independent analysis programs into a loosely-coupled design system. This method emphasizes an interactive extension of analysis techniques and manipulation of design data. Also, integrity mechanisms exist to maintain database correctness for multidisciplinary design tasks by an individual or a team of specialists. Finally, a prototype user interface program has been developed to aid in system utilization.

Achievements and Challenges in Computational Protein Design.

Science.gov (United States)

Samish, Ilan

2017-01-01

Computational protein design (CPD), a yet evolving field, includes computer-aided engineering for partial or full de novo designs of proteins of interest. Designs are defined by a requested structure, function, or working environment. This chapter describes the birth and maturation of the field by presenting 101 CPD examples in a chronological order emphasizing achievements and pending challenges. Integrating these aspects presents the plethora of CPD approaches with the hope of providing a "CPD 101". These reflect on the broader structural bioinformatics and computational biophysics field and include: (1) integration of knowledge-based and energy-based methods, (2) hierarchical designated approach towards local, regional, and global motifs and the integration of high- and low-resolution design schemes that fit each such region, (3) systematic differential approaches towards different protein regions, (4) identification of key hot-spot residues and the relative effect of remote regions, (5) assessment of shape-complementarity, electrostatics and solvation effects, (6) integration of thermal plasticity and functional dynamics, (7) negative design, (8) systematic integration of experimental approaches, (9) objective cross-assessment of methods, and (10) successful ranking of potential designs. Future challenges also include dissemination of CPD software to the general use of life-sciences researchers and the emphasis of success within an in vivo milieu. CPD increases our understanding of protein structure and function and the relationships between the two along with the application of such know-how for the benefit of mankind. Applied aspects range from biological drugs, via healthier and tastier food products to nanotechnology and environmentally friendly enzymes replacing toxic chemicals utilized in the industry.

The Plastic Bakery : A Case of Material Driven Design

NARCIS (Netherlands)

Majumdar, P.; Karana, E.; Sonneveld, M.H.; Karana, E.; Giaccardi, E.; Nimkulrat, N.; Niedderer, K.; Camere, S.

2017-01-01

A growing number of scholars argue that understanding how people experience materials in products, i.e. Materials Experience, is essential in
designing meaningful material applications. Material Driven Design (MDD) has been developed as the method to understand these experiential traits
of

A Generative Computer Model for Preliminary Design of Mass Housing

Directory of Open Access Journals (Sweden)

Ahmet Emre DİNÇER

2014-05-01

Full Text Available Today, we live in what we call the “Information Age”, an age in which information technologies are constantly being renewed and developed. Out of this has emerged a new approach called “Computational Design” or “Digital Design”. In addition to significantly influencing all fields of engineering, this approach has come to play a similar role in all stages of the design process in the architectural field. In providing solutions for analytical problems in design such as cost estimate, circulation systems evaluation and environmental effects, which are similar to engineering problems, this approach is being used in the evaluation, representation and presentation of traditionally designed buildings. With developments in software and hardware technology, it has evolved as the studies based on design of architectural products and production implementations with digital tools used for preliminary design stages. This paper presents a digital model which may be used in the preliminary stage of mass housing design with Cellular Automata, one of generative design systems based on computational design approaches. This computational model, developed by scripts of 3Ds Max software, has been implemented on a site plan design of mass housing, floor plan organizations made by user preferences and facade designs. By using the developed computer model, many alternative housing types could be rapidly produced. The interactive design tool of this computational model allows the user to transfer dimensional and functional housing preferences by means of the interface prepared for model. The results of the study are discussed in the light of innovative architectural approaches.

Materials data base and design equations for the UCLA solid breeder blanket

International Nuclear Information System (INIS)

Sharafat, S.; Amodeo, R.; Ghoniem, N.M.

1986-01-01

The need for a complete and coherent material data base for fusion reactor systems has been an important issue for some time now. Since the choices for materials used in fusion reactors are becoming more apparent, it is important to be able to quickly access this data to facilitate reactor design. The philosophy of a data base is one of expansion and modification. This will lead to a constantly growing collection of most recently acquired information. Based on this philosophy special care has been given to the structure, the accessibility and ease of modification. The data base is developed primarily for use on Personal Computers (PC's). In Section 10.2. materials and properties investigated for this blanket study are listed. Section 10.3. is a list of phenomenological equations and mathematical fits for all materials and properties considered. Section 10.4. describes the authors efforts to develop a swelling equations based on the few experimental data points available for breeder materials. In Section 10.5. the sintering phenomena for ceramics is investigated

Creation of system of computer-aided design for technological objects

Science.gov (United States)

Zubkova, T. M.; Tokareva, M. A.; Sultanov, N. Z.

2018-05-01

Due to the competition in the market of process equipment, its production should be flexible, retuning to various product configurations, raw materials and productivity, depending on the current market needs. This process is not possible without CAD (computer-aided design). The formation of CAD begins with planning. Synthesizing, analyzing, evaluating, converting operations, as well as visualization and decision-making operations, can be automated. Based on formal description of the design procedures, the design route in the form of an oriented graph is constructed. The decomposition of the design process, represented by the formalized description of the design procedures, makes it possible to make an informed choice of the CAD component for the solution of the task. The object-oriented approach allows us to consider the CAD as an independent system whose properties are inherited from the components. The first step determines the range of tasks to be performed by the system, and a set of components for their implementation. The second one is the configuration of the selected components. The interaction between the selected components is carried out using the CALS standards. The chosen CAD / CAE-oriented approach allows creating a single model, which is stored in the database of the subject area. Each of the integration stages is implemented as a separate functional block. The transformation of the CAD model into the model of the internal representation is realized by the block of searching for the geometric parameters of the technological machine, in which the XML-model of the construction is obtained on the basis of the feature method from the theory of image recognition. The configuration of integrated components is divided into three consecutive steps: configuring tasks, components, interfaces. The configuration of the components is realized using the theory of "soft computations" using the Mamdani fuzzy inference algorithm.

Computational fluid dynamics in ventilation design

CERN Document Server

Allard, Francis; Awbi, Hazim B; Davidson, Lars; Schälin, Alois

2007-01-01

CFD-calculations have been rapidly developed to a powerful tool for the analysis of air pollution distribution in various spaces. However, the user of CFD-calculation should be aware of the basic principles of calculations and specifically the boundary conditions. Computational Fluid Dynamics (CFD) – in Ventilation Design models is written by a working group of highly qualified international experts representing research, consulting and design.

The socio-materiality of designing organizational change

DEFF Research Database (Denmark)

Stang Våland, Marianne; Georg, Susse

2014-01-01

Purpose – The purpose of this paper is to examine the managerial implications of adopting a design attitude to organizational change. Design/methodology/approach – Based on an ethnographic study of a merger, the paper investigates the intricate interplay between architectural design...... and organizational change in the context of physically relocating an organization to a new office building. Emphasis is given to the socio-materiality of this double design process. Findings – The data suggests that taking a design attitude toward managing organizational change can allow different actors...... to participate in organizational design processes, releasing management from its traditional role as the keeper of the design solution. Research limitations/implications – Although based on a single case, the paper provides insights into the socio-materiality of organizational change that is relevant in other...

Structural and microstructural design in brittle materials

International Nuclear Information System (INIS)

Evans, A.G.

1979-12-01

Structural design with brittle materials requires that the stress level in the component correspond to a material survival probability that exceeds the minimum survival probability permitted in that application. This can be achieved by developing failure models that fully account for the probability of fracture from defects within the material (including considerations of fracture statistics, fracture mechanics and stress analysis) coupled with non-destructive techniques that determine the size of the large extreme of critical defects. Approaches for obtaining the requisite information are described. The results provide implications for the microstructural design of failure resistant brittle materials by reducing the size of deleterious defects and enhancing the fracture toughness

Recent computational chemistry

Energy Technology Data Exchange (ETDEWEB)

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

2015-12-31

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

Recent computational chemistry

International Nuclear Information System (INIS)

Onishi, Taku

2015-01-01

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

Application of the Materials-by-Design Methodology to Redesign a New Grade of the High-Strength Low-Alloy Class of Steels with Improved Mechanical Properties and Processability

Science.gov (United States)

Grujicic, M.; Snipes, J. S.; Ramaswami, S.

2016-01-01

An alternative to the traditional trial-and-error empirical approach for the development of new materials is the so-called materials-by-design approach. Within the latter approach, a material is treated as a complex system and its design and optimization is carried out by employing computer-aided engineering analyses, predictive tools, and available material databases. In the present work, the materials-by-design approach is utilized to redesign a grade of high-strength low-alloy (HSLA) class of steels with improved mechanical properties (primarily strength and fracture toughness), processability (e.g., castability, hot formability, and weldability), and corrosion resistance. Toward that end, a number of material thermodynamics, kinetics of phase transformations, and physics of deformation and fracture computational models and databases have been developed/assembled and utilized within a multi-disciplinary, two-level material-by-design optimization scheme. To validate the models, their prediction is compared against the experimental results for the related steel HSLA100. Then the optimization procedure is employed to determine the optimal chemical composition and the tempering schedule for a newly designed grade of the HSLA class of steels with enhanced mechanical properties, processability, and corrosion resistance.

Photonic Design: From Fundamental Solar Cell Physics to Computational Inverse Design

Science.gov (United States)

Miller, Owen Dennis

Photonic innovation is becoming ever more important in the modern world. Optical systems are dominating shorter and shorter communications distances, LED's are rapidly emerging for a variety of applications, and solar cells show potential to be a mainstream technology in the energy space. The need for novel, energy-efficient photonic and optoelectronic devices will only increase. This work unites fundamental physics and a novel computational inverse design approach towards such innovation. The first half of the dissertation is devoted to the physics of high-efficiency solar cells. As solar cells approach fundamental efficiency limits, their internal physics transforms. Photonic considerations, instead of electronic ones, are the key to reaching the highest voltages and efficiencies. Proper photon management led to Alta Device's recent dramatic increase of the solar cell efficiency record to 28.3%. Moreover, approaching the Shockley-Queisser limit for any solar cell technology will require light extraction to become a part of all future designs. The second half of the dissertation introduces inverse design as a new computational paradigm in photonics. An assortment of techniques (FDTD, FEM, etc.) have enabled quick and accurate simulation of the "forward problem" of finding fields for a given geometry. However, scientists and engineers are typically more interested in the inverse problem: for a desired functionality, what geometry is needed? Answering this question breaks from the emphasis on the forward problem and forges a new path in computational photonics. The framework of shape calculus enables one to quickly find superior, non-intuitive designs. Novel designs for optical cloaking and sub-wavelength solar cell applications are presented.

Design-based modeling of magnetically actuated soft diaphragm materials

Science.gov (United States)

Jayaneththi, V. R.; Aw, K. C.; McDaid, A. J.

2018-04-01

Magnetic polymer composites (MPC) have shown promise for emerging biomedical applications such as lab-on-a-chip and implantable drug delivery. These soft material actuators are capable of fast response, large deformation and wireless actuation. Existing MPC modeling approaches are computationally expensive and unsuitable for rapid design prototyping and real-time control applications. This paper proposes a macro-scale 1-DOF model capable of predicting force and displacement of an MPC diaphragm actuator. Model validation confirmed both blocked force and displacement can be accurately predicted in a variety of working conditions i.e. different magnetic field strengths, static/dynamic fields, and gap distances. The contribution of this work includes a comprehensive experimental investigation of a macro-scale diaphragm actuator; the derivation and validation of a new phenomenological model to describe MPC actuation; and insights into the proposed model’s design-based functionality i.e. scalability and generalizability in terms of magnetic filler concentration and diaphragm diameter. Due to the lumped element modeling approach, the proposed model can also be adapted to alternative actuator configurations, and thus presents a useful tool for design, control and simulation of novel MPC applications.

Ubiquitous computing to support co-located clinical teams: using the semiotics of physical objects in system design.

Science.gov (United States)

Bang, Magnus; Timpka, Toomas

2007-06-01

Co-located teams often use material objects to communicate messages in collaboration. Modern desktop computing systems with abstract graphical user interface (GUIs) fail to support this material dimension of inter-personal communication. The aim of this study is to investigate how tangible user interfaces can be used in computer systems to better support collaborative routines among co-located clinical teams. The semiotics of physical objects used in team collaboration was analyzed from data collected during 1 month of observations at an emergency room. The resulting set of communication patterns was used as a framework when designing an experimental system. Following the principles of augmented reality, physical objects were mapped into a physical user interface with the goal of maintaining the symbolic value of those objects. NOSTOS is an experimental ubiquitous computing environment that takes advantage of interaction devices integrated into the traditional clinical environment, including digital pens, walk-up displays, and a digital desk. The design uses familiar workplace tools to function as user interfaces to the computer in order to exploit established cognitive and collaborative routines. Paper-based tangible user interfaces and digital desks are promising technologies for co-located clinical teams. A key issue that needs to be solved before employing such solutions in practice is associated with limited feedback from the passive paper interfaces.

Implications of materials behavior on design codes

International Nuclear Information System (INIS)

Roberts, D.I.

1981-01-01

In the U.S., the design of Class 1 elevated-temperature components of reactor systems is governed by the rules of ASME Boiler and Pressure Vessel Cases N47 (design) and N48 (construction). The rules of Case N47, in particular, are sophisticated and complex, and a substantial quantity of materials behavior data is needed to design to these rules. Requirements include a detailed knowledge of creep, rupture, creep-fatigue, etc. In addition, many other factors, including such aspects as the influence on service performance of environment, welds, and fabrication-induced cold work, must be considered in the design. This paper reviews the impact of some recent HTGR materials data on design rules and approaches. (Auth.)

Children as Educational Computer Game Designers: An Exploratory Study

Science.gov (United States)

Baytak, Ahmet; Land, Susan M.; Smith, Brian K.

2011-01-01

This study investigated how children designed computer games as artifacts that reflected their understanding of nutrition. Ten 5th grade students were asked to design computer games with the software "Game Maker" for the purpose of teaching 1st graders about nutrition. The results from the case study show that students were able to…

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

Institute of Scientific and Technical Information of China (English)

LU Chun-guang; MENG Li-li

2006-01-01

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

Workshop on materials control and accounting system design

International Nuclear Information System (INIS)

Pillay, K.K.S.

1989-01-01

The chapter describes the workshop aimed at reinforcing, through participation in the design exercise, the concepts of nuclear materials control and accountability. Topics include: workshop format; key elements of a materials management and accounting (MC and A) system; and MC and A system design including safeguards organization and management, material access areas, key measurement points, nuclear materials measurements, physical inventory, material balance closings, and internal controls. Appended to this chapter is a detailed description of a facility that produces metallic plutonium and the safeguards requirements for this facility

Composite materials design and applications

CERN Document Server

Gay, Daniel; Tsai, Stephen W

2002-01-01

PART ONE. PRINCIPLES OF CONSTRUCTIONCOMPOSITE MATERIALS, INTEREST AND PROPERTIESWhat is Composite Material Fibers and MatrixWhat can be Made Using Composite Materials?Typical Examples of Interest on the Use of Composite MaterialsExamples on Replacing Conventional Solutions with CompositesPrincipal Physical PropertiesFABRICATION PROCESSESMolding ProcessesOther Forming ProcessesPractical Hints in the Manufacturing ProcessesPLY PROPERTIESIsotropy and AnisotropyCharacteristics of the Reinforcement-Matrix MixtureUnidirectional PlyWoven FabricsMats and Reinforced MatricesMultidimensional FabricsMetal Matrix CompositesTestsSANDWICH STRUCTURES:What is a Sandwich Structure?Simplified FlexureA Few Special AspectsFabrication and Design ProblemsNondestructive Quality ControlCONCEPTION AND DESIGNDesign of a Composite PieceThe LaminateFailure of LaminatesSizing of LaminatesJOINING AND ASSEMBLYRiveting and BoltingBondingInsertsCOMPOSITE MATERIALS AND AEROSPACE CONSTRUCTIONAircraftHelicoptersPropeller Blades for AirplanesTur...

Computational network design from functional specifications

KAUST Repository

Peng, Chi Han; Yang, Yong Liang; Bao, Fan; Fink, Daniel; Yan, Dongming; Wonka, Peter; Mitra, Niloy J.

2016-01-01

of people in a workspace. Designing such networks from scratch is challenging as even local network changes can have large global effects. We investigate how to computationally create networks starting from only high-level functional specifications

Friction material composites copper-metal-free material design perspective

CERN Document Server

Sundarkrishnaa, K L

2015-01-01

This book examines material composites used in connection with brake friction, their design and safety. To aid in understanding, the essentials of friction are explained. This second edition was extended to include friction material composites without copper, as they offer an environmentally friendlier option. The second edition is intended to support beginners by offering insights into the essentials of friction material composites, helping them to develop a broader understanding of brake friction materials. Friction materials find wide-ranging applications in household and industrial appliances, brake pads for automotive applications, rail brake friction pads and composition brake blocks. This second edition is an introductory volume to a set of related books, and is based on the author’s experience and expertise with various material manufacturers, brake manufacturers, vehicle manufacturers, researchers and testing labs around the world with which the author has been associated for the past 28 years.

Computer Aided Design System for Developing Musical Fountain Programs

Institute of Scientific and Technical Information of China (English)

刘丹; 张乃尧; 朱汉城

2003-01-01

A computer aided design system for developing musical fountain programs was developed with multiple functions such as intelligent design, 3-D animation, manual modification and synchronized motion to make the development process more efficient. The system first analyzed the music form and sentiment using many basic features of the music to select a basic fountain program. Then, this program is simulated with 3-D animation and modified manually to achieve the desired results. Finally, the program is transformed to a computer control program to control the musical fountain in time with the music. A prototype system for the musical fountain was also developed. It was tested with many styles of music and users were quite satisfied with its performance. By integrating various functions, the proposed computer aided design system for developing musical fountain programs greatly simplified the design of the musical fountain programs.

Material and design considerations of FBGA reliability performance

International Nuclear Information System (INIS)

Lee, Teck Kheng; Ng, T.C.; Chai, Y.M.

2004-01-01

FBGA package reliability is usually assessed through the conventional approaches of die attach and mold compound material optimization. However, with the rapid changes and fast-moving pace of electronic packaging and the introduction of new soldermask and core materials, substrate design has also become a critical factor in determining overall package reliability. The purpose of this paper is to understand the impact design and soldermask material of a rigid substrate on overall package reliability. Three different soldermask patterns with a matrix of different die attach, mold compound, and soldermask materials are assessed using the moisture sensitivity test (MST). Package reliability is also assessed through the use of temperature cycling (T/C) at conditions 'B' and 'C'. For material optimization, three different mold compounds and die attach materials are used. Material adhesion between different die attach materials and soldermask materials are obtained through die shear performed at various temperatures and preset moisture conditions. A study correlating the different packaging material properties and their relative adhesion strengths with overall package reliability in terms of both MST and T/C performance was performed. Soldermask design under the die pads was found to affect package reliability. For example, locating vias at the edge of the die is not desirable because the vias acts as initiation point for delamination and moisture-induced failure. Through die shear testing, soldermask B demonstrated higher adhesion properties compared to soldermask A across several packaging materials and enhanced the overall package reliability in terms of both MST and T/C performance. Both MST JEDEC level 1 and the T/C of 'B' and 'C' at 1000 cycles have been achieved through design and package material optimization

Implications of materials behavior on design codes

International Nuclear Information System (INIS)

Roberts, D.I.

1981-04-01

In the US, the design of Class 1 elevated-temperature components of reactor systems is governed by the rules of ASME Boiler and Pressure Vessel Cases N47 (design) and N48 (construction). The rules of Case N47, in particular, are sophisticated and complex, and a substantial quantity of materials behavior data is needed to design to these rules. Requirements include a detailed knowledge of creep, rupture, creep-fatigue, etc. In addition, many other factors, including such aspects as the influence on service performance of environment, welds, and fabrication-induced cold work, must be considered in the design. This paper reviews the impact of some recent HTGR materials data on design rules and approaches. In the construction area, for example, recent data regarding the elevated-temperature properties and behavior of cold-formed austenitic materials such as Alloy 800H have resulted in rule changes. Observed creep-fatigue behavior of Alloy 800H and 2-1/4Cr to 1Mo steel is causing active review of the pertinence of linear damage summation approaches

Calculations to support design of a nuclear material tracking system

International Nuclear Information System (INIS)

Carter, L.L.; Eggers, R.F.; Williams, T.L.

1991-01-01

The Westinghouse Hanford Company is developing a nuclear material tracking system called NTRAK for the US Department of Energy at the Savannah River site. The NTRAK system is designed to determine the position and approximate magnitude of packages of special nuclear material (SNM) moving through a nuclear plant. The NTRAK accomplishes this by using special assemblies of detectors called modules to measure the gamma radiation emitted by the SNM. After measurement, raw data are processed to determine the direction to and position of the gamma-ray source. In order for the NTRAK method of SNM tracking to work, the gamma-ray signal at the detector modules must be at least four standard deviations above background. This paper addresses the use of the Monte Carlo computer code for neutron and photon transport (MCNP) to (a) predict the radiation emitted by plutonium oxide sources and (b) predict the counting rate of NaI detectors measuring those sources

Lowering the threshold for computers in early design : some advances in architectural design

NARCIS (Netherlands)

Achten, H.H.

2004-01-01

The design drawing is an important medium for establishing design support by means of computers. Architects intensively use graphic representations to communicate their design ideas personally, between professionals, and others. In this study, we consider line drawings such as sketches or drawings.

New ways of integrating material knowledge into the design process

DEFF Research Database (Denmark)

Højris, Anders; Nielsen, Louise Møller

2013-01-01

– based on technical performance, no longer apply. Accordingly the approach in this paper is to view information and knowledge about materials through the perspective of organizational memory and technology brokering. This paper is build upon two cases from the German based design studio: designaffairs...... libraries and thereby access to information on new material possibilities has also changed the way designers integrate knowledge about materials into the design process. This means that the traditional design process model, where the selection of materials takes place after the design of form and function...... in order to help clients to find the right material among hundreds of samples. Furthermore a number of material libraries have also been developed into online database, which provides detailed information about new material and makes the information accessible from almost everywhere. The access to material...

Computer organization and design the hardware/software interface

CERN Document Server

Hennessy, John L

1994-01-01

Computer Organization and Design: The Hardware/Software Interface presents the interaction between hardware and software at a variety of levels, which offers a framework for understanding the fundamentals of computing. This book focuses on the concepts that are the basis for computers.Organized into nine chapters, this book begins with an overview of the computer revolution. This text then explains the concepts and algorithms used in modern computer arithmetic. Other chapters consider the abstractions and concepts in memory hierarchies by starting with the simplest possible cache. This book di

Electromagnetic Compatibility Design of the Computer Circuits

Science.gov (United States)

Zitai, Hong

2018-02-01

Computers and the Internet have gradually penetrated into every aspect of people’s daily work. But with the improvement of electronic equipment as well as electrical system, the electromagnetic environment becomes much more complex. Electromagnetic interference has become an important factor to hinder the normal operation of electronic equipment. In order to analyse the computer circuit compatible with the electromagnetic compatibility, this paper starts from the computer electromagnetic and the conception of electromagnetic compatibility. And then, through the analysis of the main circuit and system of computer electromagnetic compatibility problems, we can design the computer circuits in term of electromagnetic compatibility. Finally, the basic contents and methods of EMC test are expounded in order to ensure the electromagnetic compatibility of equipment.

Critiquing the Computer-Aided Design of Dental Prostheses.

Science.gov (United States)

Fitzpatrick, F. J.; And Others

This paper describes RaPiD, a computer-aided assistant for the design of dental prostheses called removable partial dentures. The user manipulates icons directly to indicate the desired design solution to a given clinical situation. A developing design is represented as a logic database of components in a design; expert rules are applied as…

Design of a compact thermal ionization mass spectrometer for isotopic ratio measurement of nuclear material

International Nuclear Information System (INIS)

Bhatia, R.K.; Yadav, V.K.; Ravisankar, E.; Nataraju, V.; Gadkari, S.C.

2017-01-01

High precision isotope ratio analysis of materials of interest in nuclear and geological applications is carried out by thermal ionization mass spectrometry (TIMS) technique. One of the important mandates of Bhabha Atomic Research Centre (BARC) has been developing these instruments and several TIMS instruments have been developed and deployed at user sites covering a wide range material of interest relevant to various stages of the nuclear power cycle. The instrument designs for above applications are based on two geometries of magnetic sector ie., 15 cm sector radius and 30 cm sector radius with resolutions as 200 and 400 respectively. There has been a conscious effort to improve the the sensitivity and precision of these models by modifying the designs of the sub-systems. In the recent past, a new ion optical element viz., variable dispersion zoom optics (VDZO) was introduced in the collector system of the standard model with 30cm radius magnet, to increase the dispersion of the ion beams which enabled to fix the locations of the Faraday cups (upto 6 nos.) instead of the conventional movable ones. After establishing the usefulness of VDZO, an attempt is being made to design and develop a 20 cm magnet based TIMS which will have a much smaller foot print compared to the standard 30 cm model and also covers the usual range of elements (viz. Li - U). The ion optical design was optimized using computer simulations with SIMION 7.0 software and subsequently the mechanical design was carried out using Autocad computer software. Some of the details of this new design are presented in this abstract

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

International Nuclear Information System (INIS)

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

2010-01-01

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

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

NARCIS (Netherlands)

Borst, de R.

2008-01-01

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

Automatic design of optical systems by digital computer

Science.gov (United States)

Casad, T. A.; Schmidt, L. F.

1967-01-01

Computer program uses geometrical optical techniques and a least squares optimization method employing computing equipment for the automatic design of optical systems. It evaluates changes in various optical parameters, provides comprehensive ray-tracing, and generally determines the acceptability of the optical system characteristics.

The Evolution of Computer Based Learning Software Design: Computer Assisted Teaching Unit Experience.

Science.gov (United States)

Blandford, A. E.; Smith, P. R.

1986-01-01

Describes the style of design of computer simulations developed by Computer Assisted Teaching Unit at Queen Mary College with reference to user interface, input and initialization, input data vetting, effective display screen use, graphical results presentation, and need for hard copy. Procedures and problems relating to academic involvement are…

The innovative application studty on eco-packaging design and materials

Directory of Open Access Journals (Sweden)

Cui Yong Min

2016-01-01

Full Text Available The paper solves the increasingly deteriorate environmental problems by positively exploring how to utilize and develop eco-packaging design reasonably. The paper explores an effective method that combines eco-packaging and environmental protection materials, hoping to define the sustainable development road of packaging design. The paper is centered on the design application of eco-packaging and environmental protection materials, applies and analyzes the method to obtain innovative design requirements and development tendency of eco-packaging design by analyzing status and significance of eco-packaging design, combining with the development and main types of eco-packaging packaging materials, and based on the achievements acquired by eco-packaging and environmental protection materials. Meanwhile, the paper also reveals mutual dependence and mutual promotion of eco-packaging design and eco-packaging materials.

Autonomic computing enabled cooperative networked design

CERN Document Server

Wodczak, Michal

2014-01-01

This book introduces the concept of autonomic computing driven cooperative networked system design from an architectural perspective. As such it leverages and capitalises on the relevant advancements in both the realms of autonomic computing and networking by welding them closely together. In particular, a multi-faceted Autonomic Cooperative System Architectural Model is defined which incorporates the notion of Autonomic Cooperative Behaviour being orchestrated by the Autonomic Cooperative Networking Protocol of a cross-layer nature. The overall proposed solution not only advocates for the inc

Inverse design of dielectric materials by topology optimization

DEFF Research Database (Denmark)

Otomori, M.; Andkjær, Jacob Anders; Sigmund, Ole

2012-01-01

The capabilities and operation of electromagnetic devices can be dramatically enhanced if artificial materials that provide certain prescribed properties can be designed and fabricated. This paper presents a systematic methodology for the design of dielectric materials with prescribed electric...... permittivity. A gradient-based topology optimization method is used to find the distribution of dielectric material for the unit cell of a periodic microstructure composed of one or two dielectric materials. The optimization problem is formulated as a problem to minimize the square of the difference between...

DESIGN OF PARTICULATE MATERIAL COMPACTOR ROLLS DIAMETER

Directory of Open Access Journals (Sweden)

Peter Peciar

2017-09-01

Full Text Available At present, in a period of an industrial expansion great emphasis is placed on the environment. That means aiming for a reduced energy consumption, and also lessening dustiness from very fine powder material. This category also includes particulate material agglomeration processes. Because this process is very energy-intensive, it is necessary to correctly design these devices. The aim of this paper is to focus on a theoretical design of a production compactor with the rolls diameter for an experimental particulate material, based on Johanson’s theory and experimentally measured material properties. The material used for experimental measurements was an NPK-based industrial fertilizer consisting of several components. The results of this paper is the dependence of the ratio of the maximum compression pressure to the initial compression pressure from the rolls diameter of the proposed compactor.

Directory of national competent authorities' approval certificates for package design, special form material and shipment of radioactive material. 1992 ed

International Nuclear Information System (INIS)

1992-08-01

Being in a unique position to facilitate information exchange, the Secretariat of the International Atomic Energy Agency was requested by its Standing Advisory Group on the Safe Transport of Radioactive Material (SAGSTRAM) to collate package approval data and publish periodical reports thereon. A database was implemented on the mainframe computer in the mid-1980s but this was soon adapted for use on a personal computer. A fully menu-driven system programme was designed that allows both contributing Member States and the Secretariat more flexibility in data processing and reporting. Complete documentation is available in the form of a user guide. The cut-off date used for this report is 31 August 1992. This report supersedes IAEA-TECDOC-617 ''Directory of National Competent Authorities' Approval Certificates for Package Design, Special Form Material and Shipment of Radioactive Material, 1991 Edition''. The information contained in this report is given in six tables. In each of these, information is presented in alphabetical order based on the certificate number. The certificate number is identical with the competent authority identification mark. It is composed of the issuing Member State's international vehicle registration identification (VRI) code, followed by a slash, then a unique number specific to a particular design or shipment that is assigned by the competent authority, another slash and finally a code identifying the type of package involved. ''-85'' is appended to those certificates that were approved on the basis of the 1985 Edition of Safety Series No. 6. Tables 1 to 4 present administrative data including issue and expiry dates, package identification, package serial numbers, modes for which the package/shipment is approved and the edition of Safety Series No. 6 on which the approval has been based. The technical information on package mass, authorized contents, and detailed and general description of the package are contained in Table 5. Table 6

Material and design considerations of FBGA reliability performance

Energy Technology Data Exchange (ETDEWEB)

Lee, Teck Kheng; Ng, T.C.; Chai, Y.M

2004-09-01

FBGA package reliability is usually assessed through the conventional approaches of die attach and mold compound material optimization. However, with the rapid changes and fast-moving pace of electronic packaging and the introduction of new soldermask and core materials, substrate design has also become a critical factor in determining overall package reliability. The purpose of this paper is to understand the impact design and soldermask material of a rigid substrate on overall package reliability. Three different soldermask patterns with a matrix of different die attach, mold compound, and soldermask materials are assessed using the moisture sensitivity test (MST). Package reliability is also assessed through the use of temperature cycling (T/C) at conditions 'B' and 'C'. For material optimization, three different mold compounds and die attach materials are used. Material adhesion between different die attach materials and soldermask materials are obtained through die shear performed at various temperatures and preset moisture conditions. A study correlating the different packaging material properties and their relative adhesion strengths with overall package reliability in terms of both MST and T/C performance was performed. Soldermask design under the die pads was found to affect package reliability. For example, locating vias at the edge of the die is not desirable because the vias acts as initiation point for delamination and moisture-induced failure. Through die shear testing, soldermask B demonstrated higher adhesion properties compared to soldermask A across several packaging materials and enhanced the overall package reliability in terms of both MST and T/C performance. Both MST JEDEC level 1 and the T/C of 'B' and 'C' at 1000 cycles have been achieved through design and package material optimization.

Computation for the analysis of designed experiments

CERN Document Server

Heiberger, Richard

2015-01-01

Addresses the statistical, mathematical, and computational aspects of the construction of packages and analysis of variance (ANOVA) programs. Includes a disk at the back of the book that contains all program codes in four languages, APL, BASIC, C, and FORTRAN. Presents illustrations of the dual space geometry for all designs, including confounded designs.

BREED: a CDC-7600 computer program for the automation of breeder reactor design analysis (LWBR Development Program)

International Nuclear Information System (INIS)

Candelore, N.R.; Maher, C.M.

1985-03-01

BREED is an executive CDC-7600 program which was developed to facilitate the sequence of calculations and movement of data through a prescribed series of breeder reactor design computer programs in an uninterrupted single-job mode. It provides the capability to interface different application programs into a single computer run to provide a complete design function. The automation that can be achieved as a result of using BREED significantly reduces not only the time required for data preparation and hand transfer of data, but also the time required to complete an iteration of the total design effort. Data processing within a technical discipline and data transfer between technical disciplines can be accommodated. The input/output data processing is achieved with BREED by using a set of simple, easily understood user commands, usually short descriptive words, which the user inserts in his input deck. The input deck completely identifies and controls the calculational sequence needed to produce a desired end product. This report has been prepared to provide instructional material on the use of BREED and its user-oriented procedures to facilitate computer automation of design calculations

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

Energy Technology Data Exchange (ETDEWEB)

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

2016-09-06

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

On the computation of well-structured graphic representations in architectural design

NARCIS (Netherlands)

Achten, H.H.

2004-01-01

Architects intensively use graphic representations to communicate their design ideas for themselves, between professionals, and others. The design drawing therefore, is an important medium to establish design support by means of computers. In order to make drawings accessible for computers, it is

Advances in wind turbine blade design and materials

DEFF Research Database (Denmark)

Wind energy is gaining critical ground in the area of renewable energy, with wind energy being predicted to provide up to 8% of the world’s consumption of electricity by 2021. Advances in wind turbine blade design and materials reviews the design and functionality of wind turbine rotor blades...... as well as the requirements and challenges for composite materials used in both current and future designs of wind turbine blades. Part one outlines the challenges and developments in wind turbine blade design, including aerodynamic and aeroelastic design features, fatigue loads on wind turbine blades......, and characteristics of wind turbine blade airfoils. Part two discusses the fatigue behavior of composite wind turbine blades, including the micromechanical modelling and fatigue life prediction of wind turbine blade composite materials, and the effects of resin and reinforcement variations on the fatigue resistance...

Mechanical and materials engineering of modern structure and component design

CERN Document Server

Altenbach, Holm

2015-01-01

This book presents the latest findings on mechanical and materials engineering as applied to the design of modern engineering materials and components. The contributions cover the classical fields of mechanical, civil and materials engineering, as well as bioengineering and advanced materials processing and optimization. The materials and structures discussed can be categorized into modern steels, aluminium and titanium alloys, polymers/composite materials, biological and natural materials, material hybrids and modern nano-based materials. Analytical modelling, numerical simulation, state-of-the-art design tools and advanced experimental techniques are applied to characterize the materials’ performance and to design and optimize structures in different fields of engineering applications.

Novel phase diagram behavior and materials design in heterostructural semiconductor alloys.

Science.gov (United States)

Holder, Aaron M; Siol, Sebastian; Ndione, Paul F; Peng, Haowei; Deml, Ann M; Matthews, Bethany E; Schelhas, Laura T; Toney, Michael F; Gordon, Roy G; Tumas, William; Perkins, John D; Ginley, David S; Gorman, Brian P; Tate, Janet; Zakutayev, Andriy; Lany, Stephan

2017-06-01

Structure and composition control the behavior of materials. Isostructural alloying is historically an extremely successful approach for tuning materials properties, but it is often limited by binodal and spinodal decomposition, which correspond to the thermodynamic solubility limit and the stability against composition fluctuations, respectively. We show that heterostructural alloys can exhibit a markedly increased range of metastable alloy compositions between the binodal and spinodal lines, thereby opening up a vast phase space for novel homogeneous single-phase alloys. We distinguish two types of heterostructural alloys, that is, those between commensurate and incommensurate phases. Because of the structural transition around the critical composition, the properties change in a highly nonlinear or even discontinuous fashion, providing a mechanism for materials design that does not exist in conventional isostructural alloys. The novel phase diagram behavior follows from standard alloy models using mixing enthalpies from first-principles calculations. Thin-film deposition demonstrates the viability of the synthesis of these metastable single-phase domains and validates the computationally predicted phase separation mechanism above the upper temperature bound of the nonequilibrium single-phase region.

Computational Mechanics for Heterogeneous Materials

Energy Technology Data Exchange (ETDEWEB)

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

2013-11-01

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

Enzyme (re)design: lessons from natural evolution and computation.

Science.gov (United States)

Gerlt, John A; Babbitt, Patricia C

2009-02-01

The (re)design of enzymes to catalyze 'new' reactions is a topic of considerable practical and intellectual interest. Directed evolution (random mutagenesis followed by screening/selection) has been used widely to identify novel biocatalysts. However, 'rational' approaches using either natural divergent evolution or computational predictions based on chemical principles have been less successful. This review summarizes recent progress in evolution-based and computation-based (re)design.

Candidate container materials for Yucca Mountain waste package designs

International Nuclear Information System (INIS)

McCright, R.D.; Halsey, W.G.; Gdowski, G.E.; Clarke, W.L.

1991-09-01

Materials considered as candidates for fabricating nuclear waste containers are reviewed in the context of the Conceptual Design phase of a potential repository located at Yucca Mountain. A selection criteria has been written for evaluation of candidate materials for the next phase -- Advanced Conceptual Design. The selection criteria is based on the conceptual design of a thin-walled container fabricated from a single metal or alloy; the criteria consider the performance requirements on the container and the service environment in which the containers will be emplaced. A long list of candidate materials is evaluated against the criteria, and a short list of materials is proposed for advanced characterization in the next design phase

On the Role of Computer Graphics in Engineering Design Graphics Courses.

Science.gov (United States)

Pleck, Michael H.

The implementation of two- and three-dimensional computer graphics in a freshmen engineering design course at the university level is described. An assessment of the capabilities and limitations of computer graphics is made, along with a presentation of the fundamental role which computer graphics plays in engineering design instruction.…

Computational research on lithium ion battery materials

Science.gov (United States)

Tang, Ping

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

Design of digital learning material for bioprocess-engineering-education

NARCIS (Netherlands)

Schaaf, van der H.

2007-01-01

With the advance of computers and the internet, new types of learning material can be developed: web-based digital learning material. Because many complex learning objectives in the food- and bioprocess technology domain are difficult to achieve in a traditional learning environment, a project was

Fiber-reinforced composites materials, manufacturing, and design

CERN Document Server

Mallick, P K

2007-01-01

The newly expanded and revised edition of Fiber-Reinforced Composites: Materials, Manufacturing, and Design presents the most up-to-date resource available on state-of-the-art composite materials. This book is unique in that it not only offers a current analysis of mechanics and properties, but also examines the latest advances in test methods, applications, manufacturing processes, and design aspects involving composites. This third edition presents thorough coverage of newly developed materials including nanocomposites. It also adds more emphasis on underlying theories, practical methods, and problem-solving skills employed in real-world applications of composite materials. Each chapter contains new examples drawn from diverse applications and additional problems to reinforce the practical relevance of key concepts. New in The Third Edition: Contains new sections on material substitution, cost analysis, nano- and natural fibers, fiber architecture, and carbon-carbon composites Provides a new chapter on poly...

Computer-integrated design and information management for nuclear projects

International Nuclear Information System (INIS)

Gonzalez, A.; Martin-Guirado, L.; Nebrera, F.

1987-01-01

Over the past seven years, Empresarios Agrupados has been developing a comprehensive, computer-integrated system to perform the majority of the engineering, design, procurement and construction management activities in nuclear, fossil-fired as well as hydro power plant projects. This system, which is already in a production environment, comprises a large number of computer programs and data bases designed using a modular approach. Each software module, dedicated to meeting the needs of a particular design group or project discipline, facilitates the performance of functional tasks characteristic of the power plant engineering process

DESIGN OF AN EDUCATIONAL SIMULATION PROGRAM USING DIGITAL VIDEO PROCESSING TO DETERMINE THE THERMAL EXPANSION OF MATERIALS

Directory of Open Access Journals (Sweden)

V. Gökhan BÖCEKÇİ

2013-01-01

Full Text Available The present report describes the realization of an educational simulation program to determine the amount of linear thermal expansion in experimental materials. An interferogram signal derived from an interferometric measurement system was modeled as a video signal in a computer environment. A simulation program was designed from the model signal in order to detect the amount of expansion in materials. The simulation program determined the amount of to heat by detecting the number of fringes in interferogram video signals of the material. This simulation program facilitated experimental studies n academic institutions which are deprived of interferometric measurement systems.

Computational discovery of extremal microstructure families

Science.gov (United States)

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

2018-01-01

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

Advanced Simulation and Computing Co-Design Strategy

Energy Technology Data Exchange (ETDEWEB)

Ang, James A. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Hoang, Thuc T. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Kelly, Suzanne M. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); McPherson, Allen [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Neely, Rob [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

2015-11-01

This ASC Co-design Strategy lays out the full continuum and components of the co-design process, based on what we have experienced thus far and what we wish to do more in the future to meet the program’s mission of providing high performance computing (HPC) and simulation capabilities for NNSA to carry out its stockpile stewardship responsibility.

Cloud Computing for Teaching Practice: A New Design?

Science.gov (United States)

Saadatdoost, Robab; Sim, Alex Tze Hiang; Jafarkarimi, Hosein; Hee, Jee Mei; Saadatdoost, Leila

2014-01-01

Recently researchers have shown an increased interest in cloud computing technology. It is becoming increasingly difficult to ignore cloud computing technology in education context. However rapid changes in information technology are having a serious effect on teaching framework designs. So far, however, there has been little discussion about…

Material constraints on high-speed design

Science.gov (United States)

Bucur, Diana; Militaru, Nicolae

2015-02-01

Current high-speed circuit designs with signal rates up to 100Gbps and above are implying constraints for dielectric and conductive materials and their dependence of frequency, for component elements and for production processes. The purpose of this paper is to highlight through various simulation results the frequency dependence of specific parameters like insertion and return loss, eye diagrams, group delay that are part of signal integrity analyses type. In low-power environment designs become more complex as the operation frequency increases. The need for new materials with spatial uniformity for dielectric constant is a need for higher data rates circuits. The fiber weave effect (FWE) will be analyzed through the eye diagram results for various dielectric materials in a differential signaling scheme given the fact that the FWE is a phenomenon that affects randomly the performance of the circuit on balanced/differential transmission lines which are typically characterized through the above mentioned approaches. Crosstalk between traces is also of concern due to propagated signals that have tight rise and fall times or due to high density of the boards. Criteria should be considered to achieve maximum performance of the designed system requiring critical electronic properties.

Designing Scientific Software for Heterogeneous Computing

DEFF Research Database (Denmark)

Glimberg, Stefan Lemvig

, algorithms and data structures must be designed to utilize the underlying parallel architecture. The architectural changes in hardware design within the last decade, from single to multi and many-core architectures, require software developers to identify and properly implement methods that both exploit...... makes parallel software design applicable, but also a challenge for scientific software developers at all levels. We have developed a generic C++ library for fast prototyping of large-scale PDEs solvers based on flexible-order finite difference approximations on structured regular grids. The library...... is designed with a high abstraction interface to improve developer productivity. The library is based on modern template-based design concepts as described in Glimberg, Engsig-Karup, Nielsen & Dammann (2013). The library utilizes heterogeneous CPU/GPU environments in order to maximize computational throughput...

Design and analysis of lid closure bolts for packages used to transport radioactive materials

International Nuclear Information System (INIS)

Raske, D.T.; Stojimirovic, A.

1995-01-01

The design criterion recommended by the U.S. Department of Energy for Category I radioactive packaging is found in Section III, Division 1, of the ASME Boiler and Pressure Vessel Code. This criterion provides material specifications and allowable stress limits for bolts used to secure lids of containment vessels. This paper describes the design requirements for Category I containment vessel lid closure bolts, and provides an example of a bolting stress analysis. The lid-closure bolting stress analysis compares calculations based on handbook formulas with an analysis performed with a finite-element computer code. The results show that the simple handbook calculations can be sufficiently accurate to evaluate the bolt stresses that occur in rotationally rigid lid flanges designed for metal-to-metal contact

A database to enable discovery and design of piezoelectric materials

Science.gov (United States)

de Jong, Maarten; Chen, Wei; Geerlings, Henry; Asta, Mark; Persson, Kristin Aslaug

2015-01-01

Piezoelectric materials are used in numerous applications requiring a coupling between electrical fields and mechanical strain. Despite the technological importance of this class of materials, for only a small fraction of all inorganic compounds which display compatible crystallographic symmetry, has piezoelectricity been characterized experimentally or computationally. In this work we employ first-principles calculations based on density functional perturbation theory to compute the piezoelectric tensors for nearly a thousand compounds, thereby increasing the available data for this property by more than an order of magnitude. The results are compared to select experimental data to establish the accuracy of the calculated properties. The details of the calculations are also presented, along with a description of the format of the database developed to make these computational results publicly available. In addition, the ways in which the database can be accessed and applied in materials development efforts are described. PMID:26451252

A database to enable discovery and design of piezoelectric materials.

Science.gov (United States)

de Jong, Maarten; Chen, Wei; Geerlings, Henry; Asta, Mark; Persson, Kristin Aslaug

2015-01-01

Piezoelectric materials are used in numerous applications requiring a coupling between electrical fields and mechanical strain. Despite the technological importance of this class of materials, for only a small fraction of all inorganic compounds which display compatible crystallographic symmetry, has piezoelectricity been characterized experimentally or computationally. In this work we employ first-principles calculations based on density functional perturbation theory to compute the piezoelectric tensors for nearly a thousand compounds, thereby increasing the available data for this property by more than an order of magnitude. The results are compared to select experimental data to establish the accuracy of the calculated properties. The details of the calculations are also presented, along with a description of the format of the database developed to make these computational results publicly available. In addition, the ways in which the database can be accessed and applied in materials development efforts are described.

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

Science.gov (United States)

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

2018-04-01

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

AI/OR computational model for integrating qualitative and quantitative design methods

Science.gov (United States)

Agogino, Alice M.; Bradley, Stephen R.; Cagan, Jonathan; Jain, Pramod; Michelena, Nestor

1990-01-01

A theoretical framework for integrating qualitative and numerical computational methods for optimally-directed design is described. The theory is presented as a computational model and features of implementations are summarized where appropriate. To demonstrate the versatility of the methodology we focus on four seemingly disparate aspects of the design process and their interaction: (1) conceptual design, (2) qualitative optimal design, (3) design innovation, and (4) numerical global optimization.

Integrating Cloud-Computing-Specific Model into Aircraft Design

Science.gov (United States)

Zhimin, Tian; Qi, Lin; Guangwen, Yang

Cloud Computing is becoming increasingly relevant, as it will enable companies involved in spreading this technology to open the door to Web 3.0. In the paper, the new categories of services introduced will slowly replace many types of computational resources currently used. In this perspective, grid computing, the basic element for the large scale supply of cloud services, will play a fundamental role in defining how those services will be provided. The paper tries to integrate cloud computing specific model into aircraft design. This work has acquired good results in sharing licenses of large scale and expensive software, such as CFD (Computational Fluid Dynamics), UG, CATIA, and so on.

Designing Ubiquitous Computing to Enhance Children's Learning in Museums

Science.gov (United States)

Hall, T.; Bannon, L.

2006-01-01

In recent years, novel paradigms of computing have emerged, which enable computational power to be embedded in artefacts and in environments in novel ways. These developments may create new possibilities for using computing to enhance learning. This paper presents the results of a design process that set out to explore interactive techniques,…

Computer aided architectural design : futures 2001

NARCIS (Netherlands)

Vries, de B.; Leeuwen, van J.P.; Achten, H.H.

2001-01-01

CAAD Futures is a bi-annual conference that aims to promote the advancement of computer-aided architectural design in the service of those concerned with the quality of the built environment. The conferences are organized under the auspices of the CAAD Futures Foundation, which has its secretariat

Design tools for computer-generated display of information to operators

International Nuclear Information System (INIS)

O'Brien, J.F.; Cain, D.G.; Sun, B.K.H.

1985-01-01

More and more computers are being used to process and display information to operators who control nuclear power plants. Implementation of computer-generated displays in power plant control rooms represents a considerable design challenge for industry designers. Over the last several years, the EPRI has conducted research aimed at providing industry designers tools to meet this new design challenge. These tools provide guidance in defining more 'intelligent' information for plant control and in developing effective displays to communicate this information to the operators. (orig./HP)

A Perspective on Computational Human Performance Models as Design Tools

Science.gov (United States)

Jones, Patricia M.

2010-01-01

The design of interactive systems, including levels of automation, displays, and controls, is usually based on design guidelines and iterative empirical prototyping. A complementary approach is to use computational human performance models to evaluate designs. An integrated strategy of model-based and empirical test and evaluation activities is particularly attractive as a methodology for verification and validation of human-rated systems for commercial space. This talk will review several computational human performance modeling approaches and their applicability to design of display and control requirements.

A CAD (Classroom Assessment Design) of a Computer Programming Course

Science.gov (United States)

Hawi, Nazir S.

2012-01-01

This paper presents a CAD (classroom assessment design) of an entry-level undergraduate computer programming course "Computer Programming I". CAD has been the product of a long experience in teaching computer programming courses including teaching "Computer Programming I" 22 times. Each semester, CAD is evaluated and modified…

Designing for deeper learning in a blended computer science course for middle school students

Science.gov (United States)

Grover, Shuchi; Pea, Roy; Cooper, Stephen

2015-04-01

The focus of this research was to create and test an introductory computer science course for middle school. Titled "Foundations for Advancing Computational Thinking" (FACT), the course aims to prepare and motivate middle school learners for future engagement with algorithmic problem solving. FACT was also piloted as a seven-week course on Stanford's OpenEdX MOOC platform for blended in-class learning. Unique aspects of FACT include balanced pedagogical designs that address the cognitive, interpersonal, and intrapersonal aspects of "deeper learning"; a focus on pedagogical strategies for mediating and assessing for transfer from block-based to text-based programming; curricular materials for remedying misperceptions of computing; and "systems of assessments" (including formative and summative quizzes and tests, directed as well as open-ended programming assignments, and a transfer test) to get a comprehensive picture of students' deeper computational learning. Empirical investigations, accomplished over two iterations of a design-based research effort with students (aged 11-14 years) in a public school, sought to examine student understanding of algorithmic constructs, and how well students transferred this learning from Scratch to text-based languages. Changes in student perceptions of computing as a discipline were measured. Results and mixed-method analyses revealed that students in both studies (1) achieved substantial learning gains in algorithmic thinking skills, (2) were able to transfer their learning from Scratch to a text-based programming context, and (3) achieved significant growth toward a more mature understanding of computing as a discipline. Factor analyses of prior computing experience, multivariate regression analyses, and qualitative analyses of student projects and artifact-based interviews were conducted to better understand the factors affecting learning outcomes. Prior computing experiences (as measured by a pretest) and math ability were

The computer program system for structural design of nuclear power plants

International Nuclear Information System (INIS)

Aihara, S.; Atsumi, K.; Sasagawa, K.; Satoh, S.

1979-01-01

In recent days, the design method of the Nuclear Power Plant has become more complex than in the past. The Finite Element Method (FEM) applied for analysis of Nuclear Power Plants, especially requires more computer use. The recent computers have made remarkable progress, so that in design work manpower and time necessary for analysis have been reduced considerably. However, instead the arrangement of outputs have increased tremendously. Therefore, a computer program system was developed for performing all of the processes, from data making to output arrangement, and rebar evaluations. This report introduces the computer program system pertaining to the design flow of the Reactor Building. (orig.)

Nonlinear machine learning in soft materials engineering and design

Science.gov (United States)

Ferguson, Andrew

The inherently many-body nature of molecular folding and colloidal self-assembly makes it challenging to identify the underlying collective mechanisms and pathways governing system behavior, and has hindered rational design of soft materials with desired structure and function. Fundamentally, there exists a predictive gulf between the architecture and chemistry of individual molecules or colloids and the collective many-body thermodynamics and kinetics. Integrating machine learning techniques with statistical thermodynamics provides a means to bridge this divide and identify emergent folding pathways and self-assembly mechanisms from computer simulations or experimental particle tracking data. We will survey a few of our applications of this framework that illustrate the value of nonlinear machine learning in understanding and engineering soft materials: the non-equilibrium self-assembly of Janus colloids into pinwheels, clusters, and archipelagos; engineering reconfigurable ''digital colloids'' as a novel high-density information storage substrate; probing hierarchically self-assembling onjugated asphaltenes in crude oil; and determining macromolecular folding funnels from measurements of single experimental observables. We close with an outlook on the future of machine learning in soft materials engineering, and share some personal perspectives on working at this disciplinary intersection. We acknowledge support for this work from a National Science Foundation CAREER Award (Grant No. DMR-1350008) and the Donors of the American Chemical Society Petroleum Research Fund (ACS PRF #54240-DNI6).

Regulatory RNA design through evolutionary computation and strand displacement.

Science.gov (United States)

Rostain, William; Landrain, Thomas E; Rodrigo, Guillermo; Jaramillo, Alfonso

2015-01-01

The discovery and study of a vast number of regulatory RNAs in all kingdoms of life over the past decades has allowed the design of new synthetic RNAs that can regulate gene expression in vivo. Riboregulators, in particular, have been used to activate or repress gene expression. However, to accelerate and scale up the design process, synthetic biologists require computer-assisted design tools, without which riboregulator engineering will remain a case-by-case design process requiring expert attention. Recently, the design of RNA circuits by evolutionary computation and adapting strand displacement techniques from nanotechnology has proven to be suited to the automated generation of DNA sequences implementing regulatory RNA systems in bacteria. Herein, we present our method to carry out such evolutionary design and how to use it to create various types of riboregulators, allowing the systematic de novo design of genetic control systems in synthetic biology.