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Sample records for computational design synthesis

  1. 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.

  2. 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.

  3. 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.

  4. Computer-Aided Sustainable Process Synthesis-Design and Analysis

    DEFF Research Database (Denmark)

    Kumar Tula, Anjan

    -groups is that, the performance of the entire process can be evaluated from the contributions of the individual process-groups towards the selected flowsheet property (for example, energy consumed). The developed flowsheet property models include energy consumption, carbon footprint, product recovery, product......Process synthesis involves the investigation of chemical reactions needed to produce the desired product, selection of the separation techniques needed for downstream processing, as well as taking decisions on sequencing the involved separation operations. For an effective, efficient and flexible...... focuses on the development and application of a computer-aided framework for sustainable synthesis-design and analysis of process flowsheets by generating feasible alternatives covering the entire search space and includes analysis tools for sustainability, LCA and economics. The synthesis method is based...

  5. Enabling Lean Design Through Computer Aided Synthesis: The Injection Moulding Cooling Case

    NARCIS (Netherlands)

    Jauregui Becker, Juan Manuel; Wits, Wessel Willems

    2015-01-01

    This paper explores the application of Computer Aided Synthesis (CAS) to support the implementation of Set-Based Concurrent Engineering (SBCE) and Just In Time Decision Making (JIT-DM), which are considered as two of the cornerstones of the Lean Design method. Computer Aided Synthesis refers to a

  6. Computer design synthesis of a below knee-Syme prosthesis

    Science.gov (United States)

    Elangovan, P. T.; Ghista, D. N.; Alwar, R. S.

    1979-01-01

    A detailed design synthesis analysis of the BK Syme prosthesis is provided, to determine the socket's cutout orientation size and shape, cutout fillet shape, socket wall thickness distribution and the reinforced fiber distribution in the socket wall, for a minimally stressed structurally safe lightweight prosthesis. For analysis purposes, the most adverse socket loading is obtained at the push-off stage of gait; this loading is idealized as an axial in-plane loading on the bottom edge of the circular cylindrical socket shell whose top edge is considered fixed. Finite element stress analysis of the socket shell (with uniform and graded wall thickness) are performed for various orientations of the cutout and for various types of corner fillets. A lateral cutout with a streamline fillet is recommended. The wall material (i.e., thickness) distribution is determined so as to minimize the stresses, while ensuring that the wall material's stress limits are not exceeded. For such a maximally stressed lightweight socket shell, the panels in the neighborhood of the cutout are checked to ensure that they do not buckle under their acquired stresses. A fiber-reinforced laminated composite socket shell is also analyzed in order to recommend optimum variables in orientations and densities of reinforcing fibers.

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

    Science.gov (United States)

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

    2018-05-01

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

  8. Hardware synthesis from DDL. [Digital Design Language for computer aided design and test of LSI

    Science.gov (United States)

    Shah, A. M.; Shiva, S. G.

    1981-01-01

    The details of the digital systems can be conveniently input into the design automation system by means of Hardware Description Languages (HDL). The Computer Aided Design and Test (CADAT) system at NASA MSFC is used for the LSI design. The Digital Design Language (DDL) has been selected as HDL for the CADAT System. DDL translator output can be used for the hardware implementation of the digital design. This paper addresses problems of selecting the standard cells from the CADAT standard cell library to realize the logic implied by the DDL description of the system.

  9. Procafd: Computer Aided Tool for Synthesis-Design & Analysis of Chemical Process Flowsheets

    DEFF Research Database (Denmark)

    Kumar Tula, Anjan; Eden, Mario R.; Gani, Rafiqul

    2015-01-01

    and emission to the surrounding and many more. In terms of approaches to solve the synthesis-design problem three major lines of attack have emerged: (a) the knowledge based approach [1] which relies on engineering knowledge & problem insights, (b) the optimization approach [2] which relies on the use...... of mathematical programming techniques, (c) hybrid approach which combine two or more approaches. D’Anterroches [3] proposed a group contribution based hybrid approach to solve the synthesis-design problem where, chemical process flowsheets could be synthesized in the same way as atoms or groups of atoms...... parameters for the operations of the high ranked flowsheets are established through reverse engineering approaches based on driving forces available for each operation. In the final stage, rigorous simulation is performed to validate the synthesis-design. Note that since the flowsheet is synthesized...

  10. Computer Aided Methodology for Simultaneous Synthesis, Design & Analysis of Chemical Products-Processes

    DEFF Research Database (Denmark)

    d'Anterroches, Loïc; Gani, Rafiqul

    2006-01-01

    A new combined methodology for computer aided molecular design and process flowsheet design is presented. The methodology is based on the group contribution approach for prediction of molecular properties and design of molecules. Using the same principles, process groups have been developed...... a wide range of problems. In this paper, only the computer aided flowsheet design related features are presented....... together with their corresponding flowsheet property models. To represent the process flowsheets in the same way as molecules, a unique but simple notation system has been developed. The methodology has been converted into a prototype software, which has been tested with several case studies covering...

  11. 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.

  12. Computer-aided Framework for Synthesis, Design and Retrofit of Wastewater Treatment Plants

    DEFF Research Database (Denmark)

    Bozkurt, Hande

    Water is used for several purposes in houses and industrial applications, which results in the generation of considerable amounts of wastewater. Wastewater should be handled appropriately which is required from legal, environmental as well as economic and societal perspectives. Wastewater treatment...... be formulated as a process synthesis challenge in the sense that a new taskcan be added to the existing treatment line or one or several existing processes can be changed as a result of the emerging needs. Existing plants need retrofitting due to a number of reasons such as: change in the wastewater flow...... plant (WWTP) design is a formidable challenge. One of the key steps involved is the process synthesis - defined as the selection of treatment processes as a combination of unit operations and processes to create the process flow diagram.As a consequence of the emerging technological developments...

  13. Inhibitors of HIV-protease from computational design. A history of theory and synthesis still to be fully appreciated.

    Science.gov (United States)

    Berti, Federico; Frecer, Vladimir; Miertus, Stanislav

    2014-01-01

    Despite the fact that HIV-Protease is an over 20 years old target, computational approaches to rational design of its inhibitors still have a great potential to stimulate the synthesis of new compounds and the discovery of new, potent derivatives, ever capable to overcome the problem of drug resistance. This review deals with successful examples of inhibitors identified by computational approaches, rather than by knowledge-based design. Such methodologies include the development of energy and scoring functions, docking protocols, statistical models, virtual combinatorial chemistry. Computations addressing drug resistance, and the development of related models as the substrate envelope hypothesis are also reviewed. In some cases, the identified structures required the development of synthetic approaches in order to obtain the desired target molecules; several examples are reported.

  14. 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-,...

  15. Potent New Small-Molecule Inhibitor of Botulinum Neurotoxin Serotype A Endopeptidase Developed by Synthesis-Based Computer-Aided Molecular Design

    Science.gov (United States)

    2009-11-01

    simulations; (4) synthesis and evaluation of the molecules from Step 2 or 3 (e.g., synthesizing and testing AHP). From synthetic chemistry point of view...2000) Synthesis of 6H-indolo [2,3-b][1,6]naphthyridines and related compounds as the 5-Aza analogues of ellipticine alkaloids . J Org Chem 65: 7977–7983...Potent New Small-Molecule Inhibitor of Botulinum Neurotoxin Serotype A Endopeptidase Developed by Synthesis -Based Computer-Aided Molecular Design

  16. Design Methodology - Design Synthesis

    DEFF Research Database (Denmark)

    Andreasen, Mogens Myrup

    2003-01-01

    Design Methodology is part of our practice and our knowledge about designing, and it has been strongly supported by the establishing and work of a design research community. The aim of this article is to broaden the reader¿s view of designing and Design Methodology. This is done by sketching...... the development of Design Methodology through time and sketching some important approaches and methods. The development is mainly forced by changing industrial condition, by the growth of IT support for designing, but also by the growth of insight into designing created by design researchers.......ABSTRACT Design Methodology shall be seen as our understanding of how to design; it is an early (emerging late 60ies) and original articulation of teachable and learnable methodics. The insight is based upon two sources: the nature of the designed artefacts and the nature of human designing. Today...

  17. A Computational Mechatronics Approach for the Analysis, Synthesis and Design of a Simple Active Biped Robot: Theory and Experiments

    Directory of Open Access Journals (Sweden)

    L.-I. Lugo-Villeda

    2006-01-01

    Full Text Available Biped walking is a quite complex process that has been mastered only by human beings. Transferring this skill to a robot requires implementing advanced techniques in every aspect. To this end, a computational mechatronics platform was integrated to run the scheme for the analysis, synthesis and design to achieve planar biped walking. The result is an advanced computational tool that integrates advanced modeling and control as well as path planning techniques along with hardware-in-the-loop for perhaps the simplest biped robot. An experimental underactuated three-degree-of-freedom (two active and one passive active biped robot yields encouraging results; that is, achieving biped walking with this simple device requires adding a telescopic support leg. Considering a more complete dynamic model to take into account frictional and contact forces.

  18. Designing with computational intelligence

    CERN Document Server

    Lopes, Heitor; Mourelle, Luiza

    2017-01-01

    This book discusses a number of real-world applications of computational intelligence approaches. Using various examples, it demonstrates that computational intelligence has become a consolidated methodology for automatically creating new competitive solutions to complex real-world problems. It also presents a concise and efficient synthesis of different systems using computationally intelligent techniques.

  19. Design, synthesis, characterization and computational docking studies of novel sulfonamide derivatives.

    Science.gov (United States)

    Saleem, Hira; Maryam, Arooma; Bokhari, Saleem Ahmed; Ashiq, Ayesha; Rauf, Sadaf Abdul; Khalid, Rana Rehan; Qureshi, Fahim Ashraf; Siddiqi, Abdul Rauf

    2018-01-01

    This study reports three novel sulfonamide derivatives 4-Chloro-N-[(4-methylphenyl) sulphonyl]-N-propyl benzamide ( 1A ), N-(2-hydroxyphenyl)-4-methyl benzene sulfonamide ( 1B ) and 4-methyl-N-(2-nitrophenyl) benzene sulfonamide ( 1C ). The compounds were synthesised from starting material 4-methylbenzenesulfonyl chloride and their structure was studied through 1 H-NMR and 13 C-NMR spectra. Computational docking was performed to estimate their binding energy against bacterial p -amino benzoic acid (PABA) receptor, the dihydropteroate synthase (DHPS). The derivatives were tested in vitro for their antimicrobial activity against Gram+ and Gram- bacteria including E. coli, B. subtilis, B. licheniformis and B. linen. 1A was found active only against B. linen ; 1B was effective against E. coli, B. subtilis and B. linen whereas 1C showed activity against E. coli, B. licheniformis and B. linen . 1C showed maximum activity with minimum inhibitory concentration (MIC) of 50, 100 and 150 µg/mL against E. coli, B. licheniformis and B. linen respectively. 1C exhibited maximum affinity to DHPS with binding free energy of -8.1 kcal/mol. It enriched in the top 0.5 % of a library of 7663 compounds, ranked in order of their binding affinity against DHPS. 1C was followed by 1B which showed a moderate to low level MIC of 100, 250 and 150 µg/mL against E. coli, B. subtilis and B. linen respectively, whereas 1A showed a moderate level MIC of 100 µg/mL but only against B. linen . These derivatives may thus serve as potential anti-bacterial alternatives against resistant pathogens.

  20. Computer-Aided Synthesis and Design of Monolithic Microwave GaAs MESFET Amplifiers.

    Science.gov (United States)

    1983-08-01

    increased by iDPC until the limiting value for realizability is encountered (at about 0.023 in this example). (Note that the DPC axis in Figure 2.6(b...warranted on how best to use it in designing circuits. ------- ---- 26 Rou Mf) 50.0 40.0 30.0 ii I I I I I I IDPC 0.0002 0.0006 0.001 0.004 0.008...ORDER GS =6 INPUT 0.401 MIL=O0 NETWORK iDPC z 3.0 6W: 8.25 -9.50 8.944 0.091 (b) -.jRIP a0.092 dB 4TH ORDER 0.034 0.504 GS :6 INPUT MIL:0 NETWORK 0-BW

  1. Computer Music Synthesis and Composition

    Science.gov (United States)

    Ayers, Lydia

    What is computer music composition? Composers are using the computer for everything from MIDI instruments communicating with computer sequencers, pitch trackers analyzing the sounds of acoustic instruments and converting them to pitch information, live performers with recorded music, performers with interactive computer programs, computer music produced by dancers using sensors, automatic music composition with the computer programs composing the music, composing with sounds or parts of sounds rather than notes, how to structure the use of time, composing with timbres, or the colors of sounds, and timbre morphing, such as a gong morphing to a voice, composing with textures and texture morphing, such as fluttertonguing morphing to pitch, granular synthesis, trills and convolution.

  2. Computer-assisted design and synthesis of a highly selective smart adsorbent for extraction of clonazepam from human serum.

    Science.gov (United States)

    Aqababa, Heydar; Tabandeh, Mehrdad; Tabatabaei, Meisam; Hasheminejad, Meisam; Emadi, Masoomeh

    2013-01-01

    A computational approach was applied to screen functional monomers and polymerization solvents for rational design of molecular imprinted polymers (MIPs) as smart adsorbents for solid-phase extraction of clonazepam (CLO) form human serum. The comparison of the computed binding energies of the complexes formed between the template and functional monomers was conducted. The primary computational results were corrected by taking into calculation both the basis set superposition error (BSSE) and the effect of the polymerization solvent using the counterpoise (CP) correction and the polarizable continuum model, respectively. Based on the theoretical calculations, trifluoromethyl acrylic acid (TFMAA) and acrylonitrile (ACN) were found as the best and the worst functional monomers, correspondingly. To test the accuracy of the computational results, three MIPs were synthesized by different functional monomers and their Langmuir-Freundlich (LF) isotherms were studied. The experimental results obtained confirmed the computational results and indicated that the MIP synthesized using TFMAA had the highest affinity for CLO in human serum despite the presence of a vast spectrum of ions. Copyright © 2012 Elsevier B.V. All rights reserved.

  3. 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...

  4. 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...

  5. 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.

  6. 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....

  7. 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

  8. Potent new small-molecule inhibitor of botulinum neurotoxin serotype A endopeptidase developed by synthesis-based computer-aided molecular design.

    Directory of Open Access Journals (Sweden)

    Yuan-Ping Pang

    2009-11-01

    Full Text Available Botulinum neurotoxin serotype A (BoNTA causes a life-threatening neuroparalytic disease known as botulism. Current treatment for post exposure of BoNTA uses antibodies that are effective in neutralizing the extracellular toxin to prevent further intoxication but generally cannot rescue already intoxicated neurons. Effective small-molecule inhibitors of BoNTA endopeptidase (BoNTAe are desirable because such inhibitors potentially can neutralize the intracellular BoNTA and offer complementary treatment for botulism. Previously we reported a serotype-selective, small-molecule BoNTAe inhibitor with a K(i (app value of 3.8+/-0.8 microM. This inhibitor was developed by lead identification using virtual screening followed by computer-aided optimization of a lead with an IC(50 value of 100 microM. However, it was difficult to further improve the lead from micromolar to even high nanomolar potency due to the unusually large enzyme-substrate interface of BoNTAe. The enzyme-substrate interface area of 4,840 A(2 for BoNTAe is about four times larger than the typical protein-protein interface area of 750-1,500 A(2. Inhibitors must carry several functional groups to block the unusually large interface of BoNTAe, and syntheses of such inhibitors are therefore time-consuming and expensive. Herein we report the development of a serotype-selective, small-molecule, and competitive inhibitor of BoNTAe with a K(i value of 760+/-170 nM using synthesis-based computer-aided molecular design (SBCAMD. This new approach accounts the practicality and efficiency of inhibitor synthesis in addition to binding affinity and selectivity. We also report a three-dimensional model of BoNTAe in complex with the new inhibitor and the dynamics of the complex predicted by multiple molecular dynamics simulations, and discuss further structural optimization to achieve better in vivo efficacy in neutralizing BoNTA than those of our early micromolar leads. This work provides new insight

  9. 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

  10. Computational Support for Creative Design

    KAUST Repository

    Liu, Han

    2015-12-09

    Supporting user designs of 3D contents remains a challenge in geometric modeling. Various modeling tools have been developed in recent years to facilitate architectural designs and artistic creations. However, these tools require both modeling skills and raw creativity. Instead of creating models from scratch, one of the most popular choices is to extract intrinsic patterns from exemplar inputs (e.g., shape collections and sketches), to produce creative models while preserving the patterns. The mod- eling process contains two main stages, analysis and synthesis. The analysis of input models is usually performed at component level, especially for man-made objects that can be decomposed into several semantic parts, for example, the seat and handles of a bicycle. The synthesis stage recombines parts of shapes to generate new models that usually have topological or geometric variations. In this thesis, we propose three design tools aimed at easing the modeling process. We focus on man-made objects and scenes such as buildings and furniture, as the functionality of such shapes can be analyzed at the component level. A relation graph, which is commonly used in shape analysis, can then be built to represent the input shapes. In our work, the graph nodes denote the elements of a model (i.e., rooms, shape parts, and strokes respectively), while the edges capture the intrinsic relations between connected elements. With the use of graph representations, we extract and present controllable components to users for supporting their designs. The emphasis of our work is on three aspects. Firstly, we propose a framework for supporting interior layout design, which allows users to manipulate the produced floor plans, i.e., changing the scales of rooms and their positions as well. When the user modifies the topology of a layout, the corresponding layout graph is updated and the room geometries are optimized under certain constraints, e.g., user specified scales, the adjacency of

  11. 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.

  12. 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.

  13. 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. ...

  14. Computational materials design

    International Nuclear Information System (INIS)

    Snyder, R.L.

    1999-01-01

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

  15. Computer aided fault tree synthesis

    International Nuclear Information System (INIS)

    Poucet, A.

    1983-01-01

    Nuclear as well as non-nuclear organisations are showing during the past few years a growing interest in the field of reliability analysis. This urges for the development of powerful, state of the art methods and computer codes for performing such analysis on complex systems. In this report an interactive, computer aided approach is discussed, based on the well known fault tree technique. The time consuming and difficut task of manually constructing a system model (one or more fault trees) is replaced by an efficient interactive procedure in which the flexibility and the learning process inherent to the manual approach are combined with the accuracy in the modelling and the speed of the fully automatical approach. The method presented is based upon the use of a library containing component models. The possibility of setting up a standard library of models of general use and the link with a data collection system are discussed. The method has been implemented in the CAFTS-SALP software package which is described shortly in the report

  16. Designing computer programs

    CERN Document Server

    Haigh, Jim

    1994-01-01

    This is a book for students at every level who are learning to program for the first time - and for the considerable number who learned how to program but were never taught to structure their programs. The author presents a simple set of guidelines that show the programmer how to design in a manageable structure from the outset. The method is suitable for most languages, and is based on the widely used 'JSP' method, to which the student may easily progress if it is needed at a later stage.Most language specific texts contain very little if any information on design, whilst books on des

  17. Design, Synthesis, and Applications of Carbon Nanohoops

    Science.gov (United States)

    2016-05-23

    rings via one electron reduction reactions was feasible. Therefore, the synthesis and spectroscopic investigations of these ring systems by reducing...Release; Distribution Unlimited UU UU UU UU 23-05-2016 15-Feb-2012 14-Feb-2016 Final Report: Design, Synthesis , and Applications of Carbon Nanohoops The...Office P.O. Box 12211 Research Triangle Park, NC 27709-2211 Caron Nanohoops, paracyclophanes, carbon nanotubes, organic synthesis REPORT

  18. Analog Electronic Filters Theory, Design and Synthesis

    CERN Document Server

    Dimopoulos, Hercules G

    2012-01-01

    Filters are essential subsystems in a huge variety of electronic systems. Filter applications are innumerable; they are used for noise reduction, demodulation, signal detection, multiplexing, sampling, sound and speech processing, transmission line equalization and image processing, to name just a few. In practice, no electronic system can exist without filters. They can be found in everything from power supplies to mobile phones and hard disk drives and from loudspeakers and MP3 players to home cinema systems and broadband Internet connections. This textbook introduces basic concepts and methods and the associated mathematical and computational tools employed in electronic filter theory, synthesis and design.  This book can be used as an integral part of undergraduate courses on analog electronic filters. Includes numerous, solved examples, applied examples and exercises for each chapter. Includes detailed coverage of active and passive filters in an independent but correlated manner. Emphasizes real filter...

  19. Method for innovative synthesis-design of chemical process flowsheets

    DEFF Research Database (Denmark)

    Kumar Tula, Anjan; Gani, Rafiqul

    Chemical process synthesis-design involve the identification of the processing route to reach a desired product from a specified set of raw materials, design of the operations involved in the processing route, the calculations of utility requirements, the calculations of waste and emission...... to the surrounding and many more. Different methods (knowledge-based [1], mathematical programming [2], hybrid, etc.) have been proposed and are also currently employed to solve these synthesis-design problems. D’ Anterroches [3] proposed a group contribution based approach to solve the synthesis-design problem...... of chemical processes, where, chemical process flowsheets could be synthesized in the same way as atoms or groups of atoms are synthesized to form molecules in computer aided molecular design (CAMD) techniques [4]. That, from a library of building blocks (functional process-groups) and a set of rules to join...

  20. 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.

  1. 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...

  2. 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.

  3. 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.

  4. 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)

  5. 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

  6. Design synthesis and shape generation

    DEFF Research Database (Denmark)

    McKay, Alison; Chase, Scott Curland; Garner, Steven

    2009-01-01

    If we are to capitalise on the potential that a design approach might bring to innovation in business and society, we need to build a better understanding of the evolving skill-sets that designers will need and the contexts within which design might operate. This demands more discourse between...... of future design activity as part of Phase 2 of the UK's research council supported Designing for the 21st Century Research Initiative. Each of these contributions describes the origins of the project, the research team and their project aims, the research methods used and the new knowledge...... those involved in cutting edge practice, the researchers who help to uncover principles, codify knowledge and create theories and the educators who are nurturing future design talent. This book promotes such a discourse by reporting on the work of twenty research teams who explored different facets...

  7. Shape Synthesis in Mechanical Design

    OpenAIRE

    C. P. Teng; S. Bai; J. Angeles

    2007-01-01

    The shaping of structural elements in the area of mechanical design is a recurrent problem. The mechanical designer, as a rule, chooses what is believed to be the “simplest” shapes, such as the geometric primitives: lines, circles and, occasionally, conics. The use of higher-order curves is usually not even considered, not to speak of other curves than polynomials. However, the simplest geometric shapes are not necessarily the most suitable when the designed element must withstand loads that ...

  8. Shape Synthesis in Mechanical Design

    Directory of Open Access Journals (Sweden)

    C. P. Teng

    2007-01-01

    Full Text Available The shaping of structural elements in the area of mechanical design is a recurrent problem. The mechanical designer, as a rule, chooses what is believed to be the “simplest” shapes, such as the geometric primitives: lines, circles and, occasionally, conics. The use of higher-order curves is usually not even considered, not to speak of other curves than polynomials. However, the simplest geometric shapes are not necessarily the most suitable when the designed element must withstand loads that can lead to failure-prone stress concentrations. Indeed, as mechanical designers have known for a while, stress concentrations occur, first and foremost, by virtue of either dramatic changes in curvature or extremely high values thereof. As an alternative, we propose here the use of smooth curves that can be simply generated using standard concepts such as non-parametric cubic splines. These curves can be readily used to produce either extruded surfaces or surfaces of revolution. 

  9. Group Contribution Based Process Flowsheet Synthesis, Design and Modelling

    DEFF Research Database (Denmark)

    d'Anterroches, Loïc; Gani, Rafiqul

    2004-01-01

    This paper presents a process-group-contribution Method to model. simulate and synthesize a flowsheet. The process-group based representation of a flowsheet together with a process "property" model are presented. The process-group based synthesis method is developed on the basis of the computer...... aided molecular design methods and gives the ability to screen numerous process alternatives without the need to use the rigorous process simulation models. The process "property" model calculates the design targets for the generated flowsheet alternatives while a reverse modelling method (also...... developed) determines the design variables matching the target. A simple illustrative example highlighting the main features of the methodology is also presented....

  10. Understanding and designing computer networks

    CERN Document Server

    King, Graham

    1995-01-01

    Understanding and Designing Computer Networks considers the ubiquitous nature of data networks, with particular reference to internetworking and the efficient management of all aspects of networked integrated data systems. In addition it looks at the next phase of networking developments; efficiency and security are covered in the sections dealing with data compression and data encryption; and future examples of network operations, such as network parallelism, are introduced.A comprehensive case study is used throughout the text to apply and illustrate new techniques and concepts as th

  11. Synthesis and Design of Processing Networks

    DEFF Research Database (Denmark)

    Quaglia, Alberto; Sarup, Bent; Sin, Gürkan

    2012-01-01

    In this contribution, we propose an integrated business and engineering framework for synthesis and design of processing networks under uncertainty. In our framework, an adapted formulation of the transhipment problem is integrated with a superstructure, leading to a Stochastic Mixed Integer Non...... under market and technical uncertainty....

  12. Computational method and system for modeling, analyzing, and optimizing DNA amplification and synthesis

    Science.gov (United States)

    Vandersall, Jennifer A.; Gardner, Shea N.; Clague, David S.

    2010-05-04

    A computational method and computer-based system of modeling DNA synthesis for the design and interpretation of PCR amplification, parallel DNA synthesis, and microarray chip analysis. The method and system include modules that address the bioinformatics, kinetics, and thermodynamics of DNA amplification and synthesis. Specifically, the steps of DNA selection, as well as the kinetics and thermodynamics of DNA hybridization and extensions, are addressed, which enable the optimization of the processing and the prediction of the products as a function of DNA sequence, mixing protocol, time, temperature and concentration of species.

  13. Machine Learning in Computer-Aided Synthesis Planning.

    Science.gov (United States)

    Coley, Connor W; Green, William H; Jensen, Klavs F

    2018-05-15

    Computer-aided synthesis planning (CASP) is focused on the goal of accelerating the process by which chemists decide how to synthesize small molecule compounds. The ideal CASP program would take a molecular structure as input and output a sorted list of detailed reaction schemes that each connect that target to purchasable starting materials via a series of chemically feasible reaction steps. Early work in this field relied on expert-crafted reaction rules and heuristics to describe possible retrosynthetic disconnections and selectivity rules but suffered from incompleteness, infeasible suggestions, and human bias. With the relatively recent availability of large reaction corpora (such as the United States Patent and Trademark Office (USPTO), Reaxys, and SciFinder databases), consisting of millions of tabulated reaction examples, it is now possible to construct and validate purely data-driven approaches to synthesis planning. As a result, synthesis planning has been opened to machine learning techniques, and the field is advancing rapidly. In this Account, we focus on two critical aspects of CASP and recent machine learning approaches to both challenges. First, we discuss the problem of retrosynthetic planning, which requires a recommender system to propose synthetic disconnections starting from a target molecule. We describe how the search strategy, necessary to overcome the exponential growth of the search space with increasing number of reaction steps, can be assisted through a learned synthetic complexity metric. We also describe how the recursive expansion can be performed by a straightforward nearest neighbor model that makes clever use of reaction data to generate high quality retrosynthetic disconnections. Second, we discuss the problem of anticipating the products of chemical reactions, which can be used to validate proposed reactions in a computer-generated synthesis plan (i.e., reduce false positives) to increase the likelihood of experimental success

  14. Cooperative catalysis designing efficient catalysts for synthesis

    CERN Document Server

    Peters, René

    2015-01-01

    Written by experts in the field, this is a much-needed overview of the rapidly emerging field of cooperative catalysis. The authors focus on the design and development of novel high-performance catalysts for applications in organic synthesis (particularly asymmetric synthesis), covering a broad range of topics, from the latest progress in Lewis acid / Br?nsted base catalysis to e.g. metal-assisted organocatalysis, cooperative metal/enzyme catalysis, and cooperative catalysis in polymerization reactions and on solid surfaces. The chapters are classified according to the type of cooperating acti

  15. 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…

  16. 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

  17. Web 2.0 in Computer-Assisted Language Learning: A Research Synthesis and Implications for Instructional Design and Educational Practice

    Science.gov (United States)

    Parmaxi, Antigoni; Zaphiris, Panayiotis

    2017-01-01

    This study explores the research development pertaining to the use of Web 2.0 technologies in the field of Computer-Assisted Language Learning (CALL). Published research manuscripts related to the use of Web 2.0 tools in CALL have been explored, and the following research foci have been determined: (1) Web 2.0 tools that dominate second/foreign…

  18. 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)

  19. Computational Design Tools for Integrated Design

    DEFF Research Database (Denmark)

    Holst, Malene Kirstine; Kirkegaard, Poul Henning

    2010-01-01

    In an architectural conceptual sketching process, where an architect is working with the initial ideas for a design, the process is characterized by three phases: sketching, evaluation and modification. Basically the architect needs to address three areas in the conceptual sketching phase......: aesthetical, functional and technical requirements. The aim of the present paper is to address the problem of a vague or not existing link between digital conceptual design tools used by architects and designers and engineering analysis and simulation tools. Based on an analysis of the architectural design...... process different digital design methods are related to tasks in an integrated design process....

  20. 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

  1. Design of Nanomaterial Synthesis by Aerosol Processes

    Science.gov (United States)

    Buesser, Beat; Pratsinis, Sotiris E.

    2013-01-01

    Aerosol synthesis of materials is a vibrant field of particle technology and chemical reaction engineering. Examples include the manufacture of carbon blacks, fumed SiO2, pigmentary TiO2, ZnO vulcanizing catalysts, filamentary Ni, and optical fibers, materials that impact transportation, construction, pharmaceuticals, energy, and communications. Parallel to this, development of novel, scalable aerosol processes has enabled synthesis of new functional nanomaterials (e.g., catalysts, biomaterials, electroceramics) and devices (e.g., gas sensors). This review provides an access point for engineers to the multiscale design of aerosol reactors for the synthesis of nanomaterials using continuum, mesoscale, molecular dynamics, and quantum mechanics models spanning 10 and 15 orders of magnitude in length and time, respectively. Key design features are the rapid chemistry; the high particle concentrations but low volume fractions; the attainment of a self-preserving particle size distribution by coagulation; the ratio of the characteristic times of coagulation and sintering, which controls the extent of particle aggregation; and the narrowing of the aggregate primary particle size distribution by sintering. PMID:22468598

  2. 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

  3. 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...

  4. Design preferences and cognitive styles: experimentation by automated website synthesis.

    Science.gov (United States)

    Leung, Siu-Wai; Lee, John; Johnson, Chris; Robertson, David

    2012-06-29

    This article aims to demonstrate computational synthesis of Web-based experiments in undertaking experimentation on relationships among the participants' design preference, rationale, and cognitive test performance. The exemplified experiments were computationally synthesised, including the websites as materials, experiment protocols as methods, and cognitive tests as protocol modules. This work also exemplifies the use of a website synthesiser as an essential instrument enabling the participants to explore different possible designs, which were generated on the fly, before selection of preferred designs. The participants were given interactive tree and table generators so that they could explore some different ways of presenting causality information in tables and trees as the visualisation formats. The participants gave their preference ratings for the available designs, as well as their rationale (criteria) for their design decisions. The participants were also asked to take four cognitive tests, which focus on the aspects of visualisation and analogy-making. The relationships among preference ratings, rationale, and the results of cognitive tests were analysed by conservative non-parametric statistics including Wilcoxon test, Krustal-Wallis test, and Kendall correlation. In the test, 41 of the total 64 participants preferred graphical (tree-form) to tabular presentation. Despite the popular preference for graphical presentation, the given tabular presentation was generally rated to be easier than graphical presentation to interpret, especially by those who were scored lower in the visualization and analogy-making tests. This piece of evidence helps generate a hypothesis that design preferences are related to specific cognitive abilities. Without the use of computational synthesis, the experiment setup and scientific results would be impractical to obtain.

  5. Computer-aided design and synthesis of magnetic molecularly imprinted polymers with high selectivity for the removal of phenol from water.

    Science.gov (United States)

    Yang, Wenming; Liu, Lukuan; Ni, Xiaoni; Zhou, Wei; Huang, Weihong; Liu, Hong; Xu, Wanzhen

    2016-02-01

    A molecular simulation method was introduced to compute the phenol-monomer pre-assembled system of a molecularly imprinted polymer. The interaction type and intensity between phenol and monomer were evaluated by combining binding energy and charge transfer with complex conformation. The simulation results indicate that interaction energies are simultaneously affected by the type of monomer and the ratio between phenol and monomers. At the same time, we considered that by increasing the amount of functional monomer is not always better for preparing molecularly imprinter polymers. In this study, three kinds of novel magnetic phenol-imprinted polymers with favorable specific adsorption effects were prepared by the surface imprinting technique combined with atom transfer radical polymerization. Various measures were selected to characterize the structure and morphology to obtain the optimal polymer. The characterization results show that the optimal polymer has suitable features for further adsorption process. A series of static adsorption experiments were conducted to analyze its adsorption performance, which follows the Elovich model from the kinetic analysis and the Sips equation from the isothermal analysis. To further verify the reliability and accuracy of the simulation results, the effects of different monomers on the adsorption selectivity were also determined. They display higher selectivity towards phenol than 4-nitrophenol.The results from the simulation of the pre-assembled complexes are in reasonable agreement with those from the experiment. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. Computation-Assisted Molecularly Imprinted Polymer Synthesis for Extraction of Naltrexone from Urine Using Experimental Design and Determination by UPLC-DAD.

    Science.gov (United States)

    Rahmani, Mahdiyeh Ebrahimi; Ansari, Mehdi; Nateghi, Mohammadreza; Kazemipour, Maryam

    2017-05-01

    To design a molecularly imprinted polymer (MIP) for naltrexone, calculations were performed using Gaussian 03 software, and the interaction energy (ΔE) of template-monomer complexes was estimated using the density functional theory method with the B3LYP function and 6-311G (d) basis set. The effect of different solvents in the polymerization process was studied using the polarizable continuum model. It was shown that five molecules of methacrylic acid gave the largest ΔE with tetrahydrofuran as the polymerization solvent. Effective factors of the removal efficiency of naltrexone by the MIP were selected using a central composite design, and thereafter, the optimization of significant factors was performed by response surface methodology. The results predicted through these models showed good agreement with experimental values. The adsorption amount, selectivity distribution coefficient, and selectivity coefficient were found to be 11.60 mg/g, 35.31, and 2.27, respectively. Experiments of naltrexone adsorption onto the MIP were in accordance with the first-order and Langmuir-Freundlich adsorption models. By applying the data to the Scatchard equation, the KD and Qmax were determined as 526.31 mg/L and 19.47 mg/g, respectively.

  7. Computer Aided Flowsheet Design using Group Contribution Methods

    DEFF Research Database (Denmark)

    Bommareddy, Susilpa; Eden, Mario R.; Gani, Rafiqul

    2011-01-01

    In this paper, a systematic group contribution based framework is presented for synthesis of process flowsheets from a given set of input and output specifications. Analogous to the group contribution methods developed for molecular design, the framework employs process groups to represent...... information of each flowsheet to minimize the computational load and information storage. The design variables for the selected flowsheet(s) are identified through a reverse simulation approach and are used as initial estimates for rigorous simulation to verify the feasibility and performance of the design....

  8. 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

  9. 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

  10. 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.

  11. 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.

  12. 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...

  13. 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

  14. Design, synthesis and computational validation of novel ...

    Indian Academy of Sciences (India)

    Molecular structure of some well-studied PPAR dual agonists. activities, prediction of binding ... under suction, washed with cold water, and which upon recrystallization from ...... (PDB code 1FM9) by the 'build molecule' mod- ule of Sybyl7.3.16 ...

  15. 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.

  16. 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.)

  17. Design and synthesis of plasmonic magnetic nanoparticles

    International Nuclear Information System (INIS)

    Lim, Jit Kang; Tilton, Robert D.; Eggeman, Alexander; Majetich, Sara A.

    2007-01-01

    Core-shell nanoparticles containing both iron oxide and gold are proposed for bioseparation applications. The surface plasmon resonance of gold makes it possible to track the positions of individual particles, even when they are smaller than the optical diffraction limit. The synthesis of water-dispersible iron oxide-gold nanoparticles is described. Absorption spectra show the plasmon peaks for Au shells on silica particles, suggesting that thin shells may be sufficient to impart a strong surface plasmon resonance to iron oxide-gold nanoparticles. Dark field optical microscopy illustrates the feasibility of single-particle detection. Calculations of magnetophoretic and drag forces for particles of different sizes reveal design requirements for effective separation of these small particles

  18. Synthesis and design of optimal biorefinery

    DEFF Research Database (Denmark)

    Cheali, Peam

    analysed to enable risk-aware decision making. Theapplication of the developed analysis and decision support toolbox is highlightedthrough relevant biorefinery case studies: bioethanol, biogasoline or biodiesel production; algal biorefinery; and bioethanol-upgrading concepts are presented. This development...... environment. These challenges motivate thedevelopment of sustainable technologies for processing renewable feedstock for the production of fuels, chemicals and materials in what is commonly known as a biorefinery. The biorefinery concept is a term to describe one or more processes whichproduce various...... products from bio-based feedstock. Since there are several bio-basedfeedstock sources, this has motivated development of different conversion concepts producing various desired products. This results in a number of challenges for the synthesis and design of the optimal biorefinery concept at the early...

  19. 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.

  20. Computational design of safer nanomaterials

    NARCIS (Netherlands)

    Burello, E.

    2015-01-01

    Nanomaterials are expected to find applications in numerous consumer products, posing the challenge to guarantee their safety and environmental sustainability before they can be transferred from research labs to end-consumer products. One emerging solution, called safe design, relies on the

  1. Computational Design for Sport Building

    NARCIS (Netherlands)

    Turrin, M.; Yang, D.; D'Aquilio, A.; Šileryte, R.; Sun, Y

    2016-01-01

    The design of sport buildings has great impact on top-sport as well as on recreational sport-activities. It implies challenging tasks in meeting the performance-requirements. This includes the control of factors like daylight/lighting, air flow, thermal conditions, just to name a few. Such factors

  2. 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

  3. Design, Synthesis, and Antibacterial Activities of Novel Heterocyclic Arylsulphonamide Derivatives.

    Science.gov (United States)

    Singh, Anuradha; Srivastava, Ritika; Singh, Ramendra K

    2017-02-13

    Design, synthesis, and antibacterial activities of a series of arylsulphonamide derivatives as probable peptide deformylase (PDF) inhibitors have been discussed. Compounds have been designed following Lipinski's rule and after docking into the active site of PDF protein (PDB code: 1G2A) synthesized later on. Furthermore, to assess their antibacterial activity, screening of the compound was done in vitro conditions against Gram-positive and Gram-negative bacterial strains. In silico, studies revealed these compounds as potential antibacterial agents and this fact was also supported by their prominent scoring functions. Antibacterial results indicated that these molecules possessed a significant activity against Staphylococcus aureus, Bacillus cereus, Pseudomonas aeruginosa, and Escherichia coli with MIC values ranging from 0.06 to 0.29 μM. TOPKAT results showed that high LD 50 values and the compounds were assumed non-carcinogenic when various animal models were studied computationally.

  4. 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.

  5. 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)

  6. Synthesis of Efficient Structures for Concurrent Computation.

    Science.gov (United States)

    1983-10-01

    formal presentation of these techniques, called virtualisation and aggregation, can be found n [King-83$. 113.2 Census Functions Trees perform broadcast... Functions .. .. .. .. ... .... ... ... .... ... ... ....... 6 4 User-Assisted Aggregation .. .. .. .. ... ... ... .... ... .. .......... 6 5 Parallel...6. Simple Parallel Structure for Broadcasting .. .. .. .. .. . ... .. . .. . .... 4 Figure 7. Internal Structure of a Prefix Computation Network

  7. 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.

  8. 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

  9. Cloud Computing Techniques for Space Mission Design

    Science.gov (United States)

    Arrieta, Juan; Senent, Juan

    2014-01-01

    The overarching objective of space mission design is to tackle complex problems producing better results, and faster. In developing the methods and tools to fulfill this objective, the user interacts with the different layers of a computing system.

  10. 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

  11. 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.

  12. 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

  13. 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

  14. 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

  15. 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.)

  16. 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.

  17. 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

  18. 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

  19. 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...

  20. 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.

  1. 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

  2. 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.

  3. 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

  4. 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.

  5. Reversible logic synthesis methodologies with application to quantum computing

    CERN Document Server

    Taha, Saleem Mohammed Ridha

    2016-01-01

    This book opens the door to a new interesting and ambitious world of reversible and quantum computing research. It presents the state of the art required to travel around that world safely. Top world universities, companies and government institutions  are in a race of developing new methodologies, algorithms and circuits on reversible logic, quantum logic, reversible and quantum computing and nano-technologies. In this book, twelve reversible logic synthesis methodologies are presented for the first time in a single literature with some new proposals. Also, the sequential reversible logic circuitries are discussed for the first time in a book. Reversible logic plays an important role in quantum computing. Any progress in the domain of reversible logic can be directly applied to quantum logic. One of the goals of this book is to show the application of reversible logic in quantum computing. A new implementation of wavelet and multiwavelet transforms using quantum computing is performed for this purpose. Rese...

  6. 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...

  7. 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.

  8. Computer synthesis of bird songs and calls

    Science.gov (United States)

    Kahrs, Mark; Avanzini, Federico

    2002-05-01

    We describe the computer simulation of a one-mass source together with a simple transmission line model for a psittacine bird. The syrinx is modeled as a lumped mass subject to elastic restoring forces and internal dissipation. Nonlinear interaction with the airflow follows the Ishizaka and Flanagan glottal model. This is also used to model complete closure of the syrinx: during closure an additional restoring force is added and dissipation is increased. During the whole closed phase the syringeal flow is zero, and consequently its spectrum is broadened and higher partials are generated. The vocal tract transmission lines are implemented with fractional delay lines and the transmission lines are assumed lossless. The beak is implemented as two complementary fifth order Butterworth filters. The pole trajectory for the filters approximates the nonlinear path of the beak cutoff as discussed by Fletcher. [M.K. was supported by the Fulbright Foundation as well as Tekes. F.A. was funded by the Sound Source Modeling Project. Both authors were supported in part by the Academy of Finland.

  9. The synthesis method for design of electron flow sources

    Science.gov (United States)

    Alexahin, Yu I.; Molodozhenzev, A. Yu

    1997-01-01

    The synthesis method to design a relativistic magnetically - focused beam source is described in this paper. It allows to find a shape of electrodes necessary to produce laminar space charge flows. Electron guns with shielded cathodes designed with this method were analyzed using the EGUN code. The obtained results have shown the coincidence of the synthesis and analysis calculations [1]. This method of electron gun calculation may be applied for immersed electron flows - of interest for the EBIS electron gun design.

  10. 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.

  11. 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...

  12. 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.

  13. 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.

  14. 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.

  15. 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…

  16. 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....

  17. Designed synthesis of tunable amorphous carbon nanotubes (a ...

    Indian Academy of Sciences (India)

    Administrator

    Page 1. Electronic Supplementary Material. Graphical abstract. Designed synthesis of tunable amorphous carbon nanotubes (a-CNTs) by a novel route and their oxidation resistance properties by Longlong. Xu et al (pp 1397–1402).

  18. 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.

  19. A computer-aided software-tool for sustainable process synthesis-intensification

    DEFF Research Database (Denmark)

    Kumar Tula, Anjan; Babi, Deenesh K.; Bottlaender, Jack

    2017-01-01

    and determine within the design space, the more sustainable processes. In this paper, an integrated computer-aided software-tool that searches the design space for hybrid/intensified more sustainable process options is presented. Embedded within the software architecture are process synthesis...... operations as well as reported hybrid/intensified unit operations is large and can be difficult to manually navigate in order to determine the best process flowsheet for the production of a desired chemical product. Therefore, it is beneficial to utilize computer-aided methods and tools to enumerate, analyze...... constraints while also matching the design targets, they are therefore more sustainable than the base case. The application of the software-tool to the production of biodiesel is presented, highlighting the main features of the computer-aided, multi-stage, multi-scale methods that are able to determine more...

  20. 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

  1. Slab cooling system design using computer simulation

    NARCIS (Netherlands)

    Lain, M.; Zmrhal, V.; Drkal, F.; Hensen, J.L.M.

    2007-01-01

    For a new technical library building in Prague computer simulations were carried out to help design of slab cooling system and optimize capacity of chillers. In the paper is presented concept of new technical library HVAC system, the model of the building, results of the energy simulations for

  2. Computationally designed libraries for rapid enzyme stabilization

    NARCIS (Netherlands)

    Wijma, Hein J.; Floor, Robert J.; Jekel, Peter A.; Baker, David; Marrink, Siewert J.; Janssen, Dick B.

    The ability to engineer enzymes and other proteins to any desired stability would have wide-ranging applications. Here, we demonstrate that computational design of a library with chemically diverse stabilizing mutations allows the engineering of drastically stabilized and fully functional variants

  3. Ethics in computer software design and development

    Science.gov (United States)

    Alan J. Thomson; Daniel L. Schmoldt

    2001-01-01

    Over the past 20 years, computer software has become integral and commonplace for operational and management tasks throughout agricultural and natural resource disciplines. During this software infusion, however, little thought has been afforded human impacts, both good and bad. This paper examines current ethical issues of software system design and development in...

  4. Social things : design research on social computing

    NARCIS (Netherlands)

    Hu, J.; Luen, P.; Rau, P.

    2016-01-01

    In the era of social networking and computing, things and people are more and more interconnected, giving rise to not only new opportunities but also new challenges in designing new products that are networked, and services that are adaptive to their human users and context aware in their physical

  5. 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…

  6. Design and computation of modern engineering materials

    CERN Document Server

    Altenbach, Holm

    2014-01-01

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

  7. Finite element design for the HPHT synthesis of diamond

    Science.gov (United States)

    Li, Rui; Ding, Mingming; Shi, Tongfei

    2018-06-01

    The finite element method is used to simulate the steady-state temperature field in diamond synthesis cell. The 2D and 3D models of the China-type cubic press with large deformation of the synthesis cell was established successfully, which has been verified by situ measurements of synthesis cell. The assembly design, component design and process design for the HPHT synthesis of diamond based on the finite element simulation were presented one by one. The temperature field in a high-pressure synthetic cavity for diamond production is optimized by adjusting the cavity assembly. A series of analysis about the influence of the pressure media parameters on the temperature field are examined through adjusting the model parameters. Furthermore, the formation mechanism of wasteland was studied in detail. It indicates that the wasteland is inevitably exists in the synthesis sample, the distribution of growth region of the diamond with hex-octahedral is move to the center of the synthesis sample from near the heater as the power increasing, and the growth conditions of high quality diamond is locating at the center of the synthesis sample. These works can offer suggestion and advice to the development and optimization of a diamond production process.

  8. Geometric modeling for computer aided design

    Science.gov (United States)

    Schwing, James L.; Olariu, Stephen

    1995-01-01

    The primary goal of this grant has been the design and implementation of software to be used in the conceptual design of aerospace vehicles particularly focused on the elements of geometric design, graphical user interfaces, and the interaction of the multitude of software typically used in this engineering environment. This has resulted in the development of several analysis packages and design studies. These include two major software systems currently used in the conceptual level design of aerospace vehicles. These tools are SMART, the Solid Modeling Aerospace Research Tool, and EASIE, the Environment for Software Integration and Execution. Additional software tools were designed and implemented to address the needs of the engineer working in the conceptual design environment. SMART provides conceptual designers with a rapid prototyping capability and several engineering analysis capabilities. In addition, SMART has a carefully engineered user interface that makes it easy to learn and use. Finally, a number of specialty characteristics have been built into SMART which allow it to be used efficiently as a front end geometry processor for other analysis packages. EASIE provides a set of interactive utilities that simplify the task of building and executing computer aided design systems consisting of diverse, stand-alone, analysis codes. Resulting in a streamlining of the exchange of data between programs reducing errors and improving the efficiency. EASIE provides both a methodology and a collection of software tools to ease the task of coordinating engineering design and analysis codes.

  9. Computer codes for designing proton linear accelerators

    International Nuclear Information System (INIS)

    Kato, Takao

    1992-01-01

    Computer codes for designing proton linear accelerators are discussed from the viewpoint of not only designing but also construction and operation of the linac. The codes are divided into three categories according to their purposes: 1) design code, 2) generation and simulation code, and 3) electric and magnetic fields calculation code. The role of each category is discussed on the basis of experience at KEK (the design of the 40-MeV proton linac and its construction and operation, and the design of the 1-GeV proton linac). We introduce our recent work relevant to three-dimensional calculation and supercomputer calculation: 1) tuning of MAFIA (three-dimensional electric and magnetic fields calculation code) for supercomputer, 2) examples of three-dimensional calculation of accelerating structures by MAFIA, 3) development of a beam transport code including space charge effects. (author)

  10. 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...

  11. Towards the computational design of solid catalysts

    DEFF Research Database (Denmark)

    Nørskov, Jens Kehlet; Bligaard, Thomas; Rossmeisl, Jan

    2009-01-01

    Over the past decade the theoretical description of surface reactions has undergone a radical development. Advances in density functional theory mean it is now possible to describe catalytic reactions at surfaces with the detail and accuracy required for computational results to compare favourably...... with experiments. Theoretical methods can be used to describe surface chemical reactions in detail and to understand variations in catalytic activity from one catalyst to another. Here, we review the first steps towards using computational methods to design new catalysts. Examples include screening for catalysts...

  12. 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

  13. 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.

  14. Rendering Systems Visible for Design: Synthesis Maps as Constructivist Design Narratives

    Directory of Open Access Journals (Sweden)

    Peter Jones

    Full Text Available Synthesis maps integrate research evidence, system expertise, and design proposals into visual narratives. These narratives support communication and decision-making among stakeholders. Synthesis maps evolved from earlier visualization tools in systemics and design. They help stakeholders to understand design options for complex sociotechnical systems. Other visual approaches map complexity for effective collaboration across perspectives and knowledge domains. These help stakeholder groups to work in higher-order design contexts for sociotechnical or human-ecological systems. This article describes a constructivist pedagogy for collaborative learning in small teams of mixed-discipline designers. Synthesis mapping enables these teams to learn systems methods for design research in complex problem domains. Synthesis maps integrate knowledge from research cycles and iterative sensemaking to define a coherent design narrative. While synthesis maps may include formal system modeling techniques, they do not require them. Synthesis maps tangibly render research observations and design choices. As a hybrid system design method, synthesis maps are a contribution to the design genre of visual systems thinking.

  15. Reliable computer systems design and evaluatuion

    CERN Document Server

    Siewiorek, Daniel

    2014-01-01

    Enhance your hardware/software reliabilityEnhancement of system reliability has been a major concern of computer users and designers ¦ and this major revision of the 1982 classic meets users' continuing need for practical information on this pressing topic. Included are case studies of reliablesystems from manufacturers such as Tandem, Stratus, IBM, and Digital, as well as coverage of special systems such as the Galileo Orbiter fault protection system and AT&T telephone switching processors.

  16. Soft Computing Methods in Design of Superalloys

    Science.gov (United States)

    Cios, K. J.; Berke, L.; Vary, A.; Sharma, S.

    1996-01-01

    Soft computing techniques of neural networks and genetic algorithms are used in the design of superalloys. The cyclic oxidation attack parameter K(sub a), generated from tests at NASA Lewis Research Center, is modelled as a function of the superalloy chemistry and test temperature using a neural network. This model is then used in conjunction with a genetic algorithm to obtain an optimized superalloy composition resulting in low K(sub a) values.

  17. Simulation, design and proof-of-concept of a two-stage continuous hydrothermal flow synthesis reactor for synthesis of functionalized nano-sized inorganic composite materials

    DEFF Research Database (Denmark)

    Zielke, Philipp; Xu, Yu; Simonsen, Søren Bredmose

    2016-01-01

    Computational fluid dynamics simulations were employed to evaluate several mixer geometries for a novel two-stage continuous hydrothermal flow synthesis reactor. The addition of a second stage holds the promise of allowing the synthesis of functionalized nano-materials as for example core-shell...... or decorated particles. Based on the simulation results, a reactor system employing a confined jet mixer in the first and a counter-flow mixer in the second stage was designed and built. The two-stage functionality and synthesis capacity is shown on the example of single- and two-stage syntheses of pure...... and mixed-phase NiO and YSZ particles....

  18. Analysis and synthesis of digital circuits for a computer of specific purposes

    International Nuclear Information System (INIS)

    Marchand Rosales, E.E.

    1975-01-01

    The circuits described in this paper are part of a computer system designed for the automation of plasma diagnostics using electrostatic probes. The automated system is designed to give: (a) The density of the plasma (state variable) every ten microseconds in binary digits; (b) Probe data, stored for subsequent diagnostics; (c) A graphic and digital display of results; (d) Presentation of numerical diagnostics results in floating point format and in the decimal system for convenience of interpretation. The project is aimed, furthermore, at the development of techniques for the design, construction and adjustment of digital circuits, and at the training of personnel who will apply these techniques in digital instrumentation. A block diagram of the system is discussed in general terms. Methods for analysis and synthesis of the sequential circuits applied to the circuit for aligning and normalizing the floating point format, the format circuit and the operational sequence circuit are also described. Recommendations are made and precautions suggested which it is thought advisable to follow at the stages of design, construction and adjustment of the digital circuits, and these apply also to the equipment and techniques (wire wrapping) used for building the circuits. The adjustment of the digital circuits proved to be satisfactory and a definition panel was thus obtained for the decimal point alignment circuit. It is concluded that the method of synthesis need not always be applied; the cases in which the method is recommended are mentioned, as are those in which the non-formal method of synthesis can be used. (author)

  19. New Method and Software for Computer-Aided Flowsheet Design and Analysis

    DEFF Research Database (Denmark)

    K.Tula, Anjan; Gani, Rafiqul; Eden, Mario R.

    2017-01-01

    in the same way as atoms or groups of atoms are synthesized to form molecules in computer aided molecular design (CAMD) techniques. Another important aspect of this method is the integration of economic, sustainability and LCA analyses in the early stages of process synthesis to identify process hotspots...

  20. Computer-Aided Design of Antimicrobial Peptides

    DEFF Research Database (Denmark)

    Fjell, Christopher D.; Hancock, Robert E.W.; Jenssen, Håvard

    2010-01-01

    in antimicrobial activity. Consequently, the majority of peptides put into clinical trials have failed at some point, underlining the importance of a thorough peptide optimization. An important tool in peptide design and optimization is quantitative structure-activity relationship (QSAR) analysis, correlating...... chemical parameters with biological activities of the peptide, using statistical methods. In this review we will discuss two different in silico strategies of computer-aided antibacterial peptide design, a linear correlation model build as an extension of traditional principal component analysis (PCA......) and a non-linear artificial neural network model. Studies on structurally diverse peptides, have concluded that the PCA derived model are able to guide the antibacterial peptide design in a meaningful way, however requiring rather a high homology between the peptides in the test-set and the in silico...

  1. Computational Tools and Algorithms for Designing Customized Synthetic Genes

    Directory of Open Access Journals (Sweden)

    Nathan eGould

    2014-10-01

    Full Text Available Advances in DNA synthesis have enabled the construction of artificial genes, gene circuits, and genomes of bacterial scale. Freedom in de-novo design of synthetic constructs provides significant power in studying the impact of mutations in sequence features, and verifying hypotheses on the functional information that is encoded in nucleic and amino acids. To aid this goal, a large number of software tools of variable sophistication have been implemented, enabling the design of synthetic genes for sequence optimization based on rationally defined properties. The first generation of tools dealt predominantly with singular objectives such as codon usage optimization and unique restriction site incorporation. Recent years have seen the emergence of sequence design tools that aim to evolve sequences toward combinations of objectives. The design of optimal protein coding sequences adhering to multiple objectives is computationally hard, and most tools rely on heuristics to sample the vast sequence design space. In this review we study some of the algorithmic issues behind gene optimization and the approaches that different tools have adopted to redesign genes and optimize desired coding features. We utilize test cases to demonstrate the efficiency of each approach, as well as identify their strengths and limitations.

  2. Computational Tools and Algorithms for Designing Customized Synthetic Genes

    Energy Technology Data Exchange (ETDEWEB)

    Gould, Nathan [Department of Computer Science, The College of New Jersey, Ewing, NJ (United States); Hendy, Oliver [Department of Biology, The College of New Jersey, Ewing, NJ (United States); Papamichail, Dimitris, E-mail: papamicd@tcnj.edu [Department of Computer Science, The College of New Jersey, Ewing, NJ (United States)

    2014-10-06

    Advances in DNA synthesis have enabled the construction of artificial genes, gene circuits, and genomes of bacterial scale. Freedom in de novo design of synthetic constructs provides significant power in studying the impact of mutations in sequence features, and verifying hypotheses on the functional information that is encoded in nucleic and amino acids. To aid this goal, a large number of software tools of variable sophistication have been implemented, enabling the design of synthetic genes for sequence optimization based on rationally defined properties. The first generation of tools dealt predominantly with singular objectives such as codon usage optimization and unique restriction site incorporation. Recent years have seen the emergence of sequence design tools that aim to evolve sequences toward combinations of objectives. The design of optimal protein-coding sequences adhering to multiple objectives is computationally hard, and most tools rely on heuristics to sample the vast sequence design space. In this review, we study some of the algorithmic issues behind gene optimization and the approaches that different tools have adopted to redesign genes and optimize desired coding features. We utilize test cases to demonstrate the efficiency of each approach, as well as identify their strengths and limitations.

  3. Computational Tools and Algorithms for Designing Customized Synthetic Genes

    International Nuclear Information System (INIS)

    Gould, Nathan; Hendy, Oliver; Papamichail, Dimitris

    2014-01-01

    Advances in DNA synthesis have enabled the construction of artificial genes, gene circuits, and genomes of bacterial scale. Freedom in de novo design of synthetic constructs provides significant power in studying the impact of mutations in sequence features, and verifying hypotheses on the functional information that is encoded in nucleic and amino acids. To aid this goal, a large number of software tools of variable sophistication have been implemented, enabling the design of synthetic genes for sequence optimization based on rationally defined properties. The first generation of tools dealt predominantly with singular objectives such as codon usage optimization and unique restriction site incorporation. Recent years have seen the emergence of sequence design tools that aim to evolve sequences toward combinations of objectives. The design of optimal protein-coding sequences adhering to multiple objectives is computationally hard, and most tools rely on heuristics to sample the vast sequence design space. In this review, we study some of the algorithmic issues behind gene optimization and the approaches that different tools have adopted to redesign genes and optimize desired coding features. We utilize test cases to demonstrate the efficiency of each approach, as well as identify their strengths and limitations.

  4. Synthesis-Based Software Architecture Design

    NARCIS (Netherlands)

    Tekinerdogan, B.; Aksit, Mehmet; Aksit, Mehmet

    2001-01-01

    During the last decade several architecture design approaches have been introduced. These approaches however have to cope with several obstacles and software architecture design remains a difficult problem. To cope with these obstacles this chapter introduces a novel architecture design approach.

  5. Computational Design of Animated Mechanical Characters

    Science.gov (United States)

    Coros, Stelian; Thomaszewski, Bernhard; DRZ Team Team

    2014-03-01

    A factor key to the appeal of modern CG movies and video-games is that the virtual worlds they portray place no bounds on what can be imagined. Rapid manufacturing devices hold the promise of bringing this type of freedom to our own world, by enabling the fabrication of physical objects whose appearance, deformation behaviors and motions can be precisely specified. In order to unleash the full potential of this technology however, computational design methods that create digital content suitable for fabrication need to be developed. In recent work, we presented a computational design system that allows casual users to create animated mechanical characters. Given an articulated character as input, the user designs the animated character by sketching motion curves indicating how they should move. For each motion curve, our framework creates an optimized mechanism that reproduces it as closely as possible. The resulting mechanisms are attached to the character and then connected to each other using gear trains, which are created in a semi-automated fashion. The mechanical assemblies generated with our system can be driven with a single input driver, such as a hand-operated crank or an electric motor, and they can be fabricated using rapid prototyping devices.

  6. Computational Materials Program for Alloy Design

    Science.gov (United States)

    Bozzolo, Guillermo

    2005-01-01

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

  7. Comprehensive computational design of ordered peptide macrocycles

    Science.gov (United States)

    Hosseinzadeh, Parisa; Bhardwaj, Gaurav; Mulligan, Vikram Khipple; Shortridge, Matthew D.; Craven, Timothy W.; Pardo-Avila, Fátima; Rettie, Stephen A.; Kim, David E.; Silva, Daniel-Adriano; Ibrahim, Yehia M.; Webb, Ian K.; Cort, John R.; Adkins, Joshua N.; Varani, Gabriele; Baker, David

    2018-01-01

    Mixed-chirality peptide macrocycles such as cyclosporine are among the most potent therapeutics identified to date, but there is currently no way to systematically search the structural space spanned by such compounds. Natural proteins do not provide a useful guide: Peptide macrocycles lack regular secondary structures and hydrophobic cores, and can contain local structures not accessible with L-amino acids. Here, we enumerate the stable structures that can be adopted by macrocyclic peptides composed of L- and D-amino acids by near-exhaustive backbone sampling followed by sequence design and energy landscape calculations. We identify more than 200 designs predicted to fold into single stable structures, many times more than the number of currently available unbound peptide macrocycle structures. Nuclear magnetic resonance structures of 9 of 12 designed 7- to 10-residue macrocycles, and three 11- to 14-residue bicyclic designs, are close to the computational models. Our results provide a nearly complete coverage of the rich space of structures possible for short peptide macrocycles and vastly increase the available starting scaffolds for both rational drug design and library selection methods. PMID:29242347

  8. Computer-aided control system design

    International Nuclear Information System (INIS)

    Lebenhaft, J.R.

    1986-01-01

    Control systems are typically implemented using conventional PID controllers, which are then tuned manually during plant commissioning to compensate for interactions between feedback loops. As plants increase in size and complexity, such controllers can fail to provide adequate process regulations. Multivariable methods can be utilized to overcome these limitations. At the Chalk River Nuclear Laboratories, modern control systems are designed and analyzed with the aid of MVPACK, a system of computer programs that appears to the user like a high-level calculator. The software package solves complicated control problems, and provides useful insight into the dynamic response and stability of multivariable systems

  9. 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.

  10. SPACEBAR: Kinematic design by computer graphics

    Science.gov (United States)

    Ricci, R. J.

    1975-01-01

    The interactive graphics computer program SPACEBAR, conceived to reduce the time and complexity associated with the development of kinematic mechanisms on the design board, was described. This program allows the direct design and analysis of mechanisms right at the terminal screen. All input variables, including linkage geometry, stiffness, and applied loading conditions, can be fed into or changed at the terminal and may be displayed in three dimensions. All mechanism configurations can be cycled through their range of travel and viewed in their various geometric positions. Output data includes geometric positioning in orthogonal coordinates of each node point in the mechanism, velocity and acceleration of the node points, and internal loads and displacements of the node points and linkages. All analysis calculations take at most a few seconds to complete. Output data can be viewed at the scope and also printed at the discretion of the user.

  11. Computational network design from functional specifications

    KAUST Repository

    Peng, Chi Han

    2016-07-11

    Connectivity and layout of underlying networks largely determine agent behavior and usage in many environments. For example, transportation networks determine the flow of traffic in a neighborhood, whereas building floorplans determine the flow 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. Such specifications can be in the form of network density, travel time versus network length, traffic type, destination location, etc. We propose an integer programming-based approach that guarantees that the resultant networks are valid by fulfilling all the specified hard constraints and that they score favorably in terms of the objective function. We evaluate our algorithm in two different design settings, street layout and floorplans to demonstrate that diverse networks can emerge purely from high-level functional specifications.

  12. Computer design of a compact cyclotron

    International Nuclear Information System (INIS)

    Bing Wang; Huanfeng Hao; Qinggao Yao; Jinquan Zhang; Mingtao Song; Vorozhtsov, S.B.; Smirnov, V.L.; Hongwei Zhao

    2011-01-01

    Here we present results of the computer design of the structural elements of a compact cyclotron by the example of HITFiL cyclotron selected as the driving accelerator that is under construction at the Institute of Modern Physics (Lanzhou, China). In the article a complex approach to modeling of the compact cyclotron, including calculation of electromagnetic fields of the structural elements and beam dynamics calculations, is described. The existing design data on the axial injection, magnetic, acceleration and extraction systems of the cyclotron are used as a starting point in the simulation. Some of the upgrades of the cyclotron structural elements were proposed, which led to substantial improvement of the beam quality and transmission

  13. Computer architecture fundamentals and principles of computer design

    CERN Document Server

    Dumas II, Joseph D

    2005-01-01

    Introduction to Computer ArchitectureWhat is Computer Architecture?Architecture vs. ImplementationBrief History of Computer SystemsThe First GenerationThe Second GenerationThe Third GenerationThe Fourth GenerationModern Computers - The Fifth GenerationTypes of Computer SystemsSingle Processor SystemsParallel Processing SystemsSpecial ArchitecturesQuality of Computer SystemsGenerality and ApplicabilityEase of UseExpandabilityCompatibilityReliabilitySuccess and Failure of Computer Architectures and ImplementationsQuality and the Perception of QualityCost IssuesArchitectural Openness, Market Timi

  14. Computing tools for implementing standards for single-case designs.

    Science.gov (United States)

    Chen, Li-Ting; Peng, Chao-Ying Joanne; Chen, Ming-E

    2015-11-01

    In the single-case design (SCD) literature, five sets of standards have been formulated and distinguished: design standards, assessment standards, analysis standards, reporting standards, and research synthesis standards. This article reviews computing tools that can assist researchers and practitioners in meeting the analysis standards recommended by the What Works Clearinghouse: Procedures and Standards Handbook-the WWC standards. These tools consist of specialized web-based calculators or downloadable software for SCD data, and algorithms or programs written in Excel, SAS procedures, SPSS commands/Macros, or the R programming language. We aligned these tools with the WWC standards and evaluated them for accuracy and treatment of missing data, using two published data sets. All tools were tested to be accurate. When missing data were present, most tools either gave an error message or conducted analysis based on the available data. Only one program used a single imputation method. This article concludes with suggestions for an inclusive computing tool or environment, additional research on the treatment of missing data, and reasonable and flexible interpretations of the WWC standards. © The Author(s) 2015.

  15. Cloud Computing for Mission Design and Operations

    Science.gov (United States)

    Arrieta, Juan; Attiyah, Amy; Beswick, Robert; Gerasimantos, Dimitrios

    2012-01-01

    The space mission design and operations community already recognizes the value of cloud computing and virtualization. However, natural and valid concerns, like security, privacy, up-time, and vendor lock-in, have prevented a more widespread and expedited adoption into official workflows. In the interest of alleviating these concerns, we propose a series of guidelines for internally deploying a resource-oriented hub of data and algorithms. These guidelines provide a roadmap for implementing an architecture inspired in the cloud computing model: associative, elastic, semantical, interconnected, and adaptive. The architecture can be summarized as exposing data and algorithms as resource-oriented Web services, coordinated via messaging, and running on virtual machines; it is simple, and based on widely adopted standards, protocols, and tools. The architecture may help reduce common sources of complexity intrinsic to data-driven, collaborative interactions and, most importantly, it may provide the means for teams and agencies to evaluate the cloud computing model in their specific context, with minimal infrastructure changes, and before committing to a specific cloud services provider.

  16. Teaching Process Design through Integrated Process Synthesis

    Science.gov (United States)

    Metzger, Matthew J.; Glasser, Benjamin J.; Patel, Bilal; Hildebrandt, Diane; Glasser, David

    2012-01-01

    The design course is an integral part of chemical engineering education. A novel approach to the design course was recently introduced at the University of the Witwatersrand, Johannesburg, South Africa. The course aimed to introduce students to systematic tools and techniques for setting and evaluating performance targets for processes, as well as…

  17. Computational Fluid Dynamics in Ventilation Design

    DEFF Research Database (Denmark)

    Nielsen, Peter V.

    2008-01-01

    This paper is based on the new REHVA Guidebook Computational Fluid  Dynamics in Ventilation Design (Nielsen et al. 2007) written by Peter V. Nielsen, Francis(Nielsen 2007) written by Peter V. Nielsen, Francis Allard, Hazim B. Awbi, Lars Davidson and Alois Schälin. The guidebook is made for people....... The guidebook introduces rules for good quality prediction work, and it is the purpose of the guidebook to improve the technical level of CFD work in ventilation.......This paper is based on the new REHVA Guidebook Computational Fluid  Dynamics in Ventilation Design (Nielsen et al. 2007) written by Peter V. Nielsen, Francis(Nielsen 2007) written by Peter V. Nielsen, Francis Allard, Hazim B. Awbi, Lars Davidson and Alois Schälin. The guidebook is made for people...... who need to use and discuss results based on CFD predictions, and it gives insight into the subject for those who are not used to work with CFD. The guidebook is also written for people working with CFD who have to be more aware of how this numerical method is applied in the area of ventilation...

  18. Computer aided materials design; Keisanki zairyo sekkei

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1997-03-01

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

  19. Comprehensive computational design of ordered peptide macrocycles

    Energy Technology Data Exchange (ETDEWEB)

    Hosseinzadeh, Parisa; Bhardwaj, Gaurav; Mulligan, Vikram K.; Shortridge, Matthew D.; Craven, Timothy W.; Pardo-Avila, Fatima; Rettie, Stephan A.; Kim, David E.; Silva, Daniel A.; Ibrahim, Yehia M.; Webb, Ian K.; Cort, John R.; Adkins, Joshua N.; Varani, Gabriele; Baker, David

    2017-12-14

    Mixed chirality peptide macrocycles such as cyclosporine are among the most potent therapeutics identified to-date, but there is currently no way to systematically search through the structural space spanned by such compounds for new drug candidates. Natural proteins do not provide a useful guide: peptide macrocycles lack regular secondary structures and hydrophobic cores and have different backbone torsional constraints. Hence the development of new peptide macrocycles has been approached by modifying natural products or using library selection methods; the former is limited by the small number of known structures, and the latter by the limited size and diversity accessible through library-based methods. To overcome these limitations, here we enumerate the stable structures that can be adopted by macrocyclic peptides composed of L and D amino acids. We identify more than 200 designs predicted to fold into single stable structures, many times more than the number of currently available unbound peptide macrocycle structures. We synthesize and characterize by NMR twelve 7-10 residue macrocycles, 9 of which have structures very close to the design models in solution. NMR structures of three 11-14 residue bicyclic designs are also very close to the computational models. Our results provide a nearly complete coverage of the rich space of structures possible for short peptide based macrocycles unparalleled for other molecular systems, and vastly increase the available starting scaffolds for both rational drug design and library selection methods.

  20. Ecological Interface Design for Computer Network Defense.

    Science.gov (United States)

    Bennett, Kevin B; Bryant, Adam; Sushereba, Christen

    2018-05-01

    A prototype ecological interface for computer network defense (CND) was developed. Concerns about CND run high. Although there is a vast literature on CND, there is some indication that this research is not being translated into operational contexts. Part of the reason may be that CND has historically been treated as a strictly technical problem, rather than as a socio-technical problem. The cognitive systems engineering (CSE)/ecological interface design (EID) framework was used in the analysis and design of the prototype interface. A brief overview of CSE/EID is provided. EID principles of design (i.e., direct perception, direct manipulation and visual momentum) are described and illustrated through concrete examples from the ecological interface. Key features of the ecological interface include (a) a wide variety of alternative visual displays, (b) controls that allow easy, dynamic reconfiguration of these displays, (c) visual highlighting of functionally related information across displays, (d) control mechanisms to selectively filter massive data sets, and (e) the capability for easy expansion. Cyber attacks from a well-known data set are illustrated through screen shots. CND support needs to be developed with a triadic focus (i.e., humans interacting with technology to accomplish work) if it is to be effective. Iterative design and formal evaluation is also required. The discipline of human factors has a long tradition of success on both counts; it is time that HF became fully involved in CND. Direct application in supporting cyber analysts.

  1. Biomolecular System Design: Architecture, Synthesis, and Simulation

    OpenAIRE

    Chiang , Katherine

    2015-01-01

    The advancements in systems and synthetic biology have been broadening the range of realizable systems with increasing complexity both in vitro and in vivo. Systems for digital logic operations, signal processing, analog computation, program flow control, as well as those composed of different functions – for example an on-site diagnostic system based on multiple biomarker measurements and signal processing – have been realized successfully. However, the efforts to date tend to tackle each de...

  2. Molecular design, synthesis and evaluation of chemical biology tools

    NARCIS (Netherlands)

    Hoogenboom, Jorin

    2017-01-01

    Chapter 1 provides a perspective of synthetic organic chemistry as a discipline involved in the design, synthesis and evaluation of complex molecules. The reader is introduced with a brief history of synthetic organic chemistry, all the while dealing with different aspects of

  3. PLD based design with VHDL RTL design, synthesis and implementation

    CERN Document Server

    Taraate, Vaibbhav

    2017-01-01

    This book covers basic fundamentals of logic design and advanced RTL design concepts using VHDL. The book is organized to describe both simple and complex RTL design scenarios using VHDL. It gives practical information on the issues in ASIC prototyping using FPGAs, design challenges and how to overcome practical issues and concerns. It describes how to write an efficient RTL code using VHDL and how to improve the design performance. The design guidelines by using VHDL are also explained with the practical examples in this book. The book also covers the ALTERA and XILINX FPGA architecture and the design flow for the PLDs. The contents of this book will be useful to students, researchers, and professionals working in hardware design and optimization. The book can also be used as a text for graduate and professional development courses.

  4. Property Based Process and Product Synthesis and Design

    DEFF Research Database (Denmark)

    Eden, Mario Richard

    2003-01-01

    in terms of the constitutive (synthesis/design) variables instead of the process variables, thus providing the synthesis/design targets. The second reverse problem (reverse property prediction) solves the constitutive equations to identify unit operations, operating conditions and/or products by matching......This thesis describes the development of a general framework for solving process and product design problems. Targeting the desired performance of the system in a systematic manner relieves the iterative nature of conventional design techniques. Furthermore, conventional component based methods...... are not capable of handling problems, where the process or product objectives are driven by functionalities or properties rather than chemical constituency. The framework is meant to complement existing composition based methods by being able to handle property driven problems. By investigating the different...

  5. Computer Based Training Authors' and Designers' training

    Directory of Open Access Journals (Sweden)

    Frédéric GODET

    2016-03-01

    Full Text Available This communication, through couple of studies driven since 10 years, tries to show how important is the training of authors in Computer Based Training (CBT. We submit here an approach to prepare designers mastering Interactive Multimedia modules in this domain. Which institutions are really dedicating their efforts in training authors and designers in this area of CBTs? Television devices and broadcast organisations offered since year 60s' a first support for Distance Learning. New media, New Information and Communication Technologies (NICT allowed several public and private organisations to start Distance Learning projects. As usual some of them met their training objectives, other of them failed. Did their really failed? Currently, nobody has the right answer. Today, we do not have enough efficient tools allowing us to evaluate trainees' acquisition in a short term view. Training evaluation needs more than 10 to 20 years of elapsed time to bring reliable measures. Nevertheless, given the high investments already done in this area, we cannot wait until the final results of the pedagogical evaluation. A lot of analyses showed relevant issues which can be used as directions for CBTs authors and designers training. Warning - Our studies and the derived conclusions are mainly based on projects driven in the field. We additionally bring our several years experience in the training of movie film authors in the design of interactive multimedia products. Some of our examples are extracting from vocational training projects where we were involved in all development phases from the analysis of needs to the evaluation of the acquisition within the trainee's / employee job's. Obviously, we cannot bring and exhaustive approach in this domain where a lot of parameters are involved as frame for the CBT interactive multimedia modules authors' and designers' training.

  6. Design and synthesis of reactive separation systems

    Energy Technology Data Exchange (ETDEWEB)

    Doherty, M.F.

    1992-01-01

    During the last decade there has been a rapid upturn in interest in reactive distillation. The chemical process industry recognizes the favorable economics of carrying out reaction simultaneously with distillation for certain classes of reacting systems, and many new processes have been built based on this technology. Interest is also increasing by academics and software vendors. Systematic design methods for reactive distillation systems have only recently begun to emerge. In this report we survey the available design techniques and point out the contributions made by our group at the University of Massachusetts.

  7. Computational Tools for RF Structure Design

    CERN Document Server

    Jensen, E

    2004-01-01

    The Finite Differences Method and the Finite Element Method are the two principally employed numerical methods in modern RF field simulation programs. The basic ideas behind these methods are explained, with regard to available simulation programs. We then go through a list of characteristic parameters of RF structures, explaining how they can be calculated using these tools. With the help of these parameters, we introduce the frequency-domain and the time-domain calculations, leading to impedances and wake-fields, respectively. Subsequently, we present some readily available computer programs, which are in use for RF structure design, stressing their distinctive features and limitations. One final example benchmarks the precision of different codes for calculating the eigenfrequency and Q of a simple cavity resonator.

  8. Optical design teaching by computing graphic methods

    Science.gov (United States)

    Vazquez-Molini, D.; Muñoz-Luna, J.; Fernandez-Balbuena, A. A.; Garcia-Botella, A.; Belloni, P.; Alda, J.

    2012-10-01

    One of the key challenges in the teaching of Optics is that students need to know not only the math of the optical design, but also, and more important, to grasp and understand the optics in a three-dimensional space. Having a clear image of the problem to solve is the first step in order to begin to solve that problem. Therefore to achieve that the students not only must know the equation of refraction law but they have also to understand how the main parameters of this law are interacting among them. This should be a major goal in the teaching course. Optical graphic methods are a valuable tool in this way since they have the advantage of visual information and the accuracy of a computer calculation.

  9. Computer-aided design for metabolic engineering.

    Science.gov (United States)

    Fernández-Castané, Alfred; Fehér, Tamás; Carbonell, Pablo; Pauthenier, Cyrille; Faulon, Jean-Loup

    2014-12-20

    The development and application of biotechnology-based strategies has had a great socio-economical impact and is likely to play a crucial role in the foundation of more sustainable and efficient industrial processes. Within biotechnology, metabolic engineering aims at the directed improvement of cellular properties, often with the goal of synthesizing a target chemical compound. The use of computer-aided design (CAD) tools, along with the continuously emerging advanced genetic engineering techniques have allowed metabolic engineering to broaden and streamline the process of heterologous compound-production. In this work, we review the CAD tools available for metabolic engineering with an emphasis, on retrosynthesis methodologies. Recent advances in genetic engineering strategies for pathway implementation and optimization are also reviewed as well as a range of bionalytical tools to validate in silico predictions. A case study applying retrosynthesis is presented as an experimental verification of the output from Retropath, the first complete automated computational pipeline applicable to metabolic engineering. Applying this CAD pipeline, together with genetic reassembly and optimization of culture conditions led to improved production of the plant flavonoid pinocembrin. Coupling CAD tools with advanced genetic engineering strategies and bioprocess optimization is crucial for enhanced product yields and will be of great value for the development of non-natural products through sustainable biotechnological processes. Copyright © 2014 Elsevier B.V. All rights reserved.

  10. Synthesis of computational structures for analog signal processing

    CERN Document Server

    Popa, Cosmin Radu

    2011-01-01

    Presents the most important classes of computational structures for analog signal processing, including differential or multiplier structures, squaring or square-rooting circuits, exponential or Euclidean distance structures and active resistor circuitsIntroduces the original concept of the multifunctional circuit, an active structure that is able to implement, starting from the same circuit core, a multitude of continuous mathematical functionsCovers mathematical analysis, design and implementation of a multitude of function generator structures

  11. Electronic circuit design with HEP computational tools

    International Nuclear Information System (INIS)

    Vaz, Mario

    1996-01-01

    CPSPICE is an electronic circuit statistical simulation program developed to run in a parallel environment under UNIX operating system and TCP/IP communications protocol, using CPS - Cooperative Processes Software , SPICE program and CERNLIB software package. It is part of a set of tools being develop, intended to help electronic engineers to design, model and simulate complex systems and circuits for High Energy Physics detectors, based on statistical methods, using the same software and methodology used by HEP physicists for data analysis. CPSPICE simulates electronic circuits by Monte Carlo method, through several different processes running simultaneously SPICE in UNIX parallel computers or workstation farms. Data transfer between CPS processes for a modified version of SPICE2G6 is done by RAM memory, but can also be done through hard disk files if no source files are available for the simulator, and for bigger simulation outputs files. Simulation results are written in a HBOOK file as a NTUPLE, to be examined by HBOOK in batch model or graphics, and analyzed by statistical procedures available. The HBOOK file be stored on hard disk for small amount of data, or into Exabyte tape file for large amount of data. HEP tools also helps circuit or component modeling, like MINUT program from CERNLIB, that implements Nelder and Mead Simplex and Gradient with or without derivatives algorithms, and can be used for design optimization.This paper presents CPSPICE program implementation. The scheme adopted is suitable to make parallel other electronic circuit simulators. (author)

  12. Aligator: A computational tool for optimizing total chemical synthesis of large proteins.

    Science.gov (United States)

    Jacobsen, Michael T; Erickson, Patrick W; Kay, Michael S

    2017-09-15

    The scope of chemical protein synthesis (CPS) continues to expand, driven primarily by advances in chemical ligation tools (e.g., reversible solubilizing groups and novel ligation chemistries). However, the design of an optimal synthesis route can be an arduous and fickle task due to the large number of theoretically possible, and in many cases problematic, synthetic strategies. In this perspective, we highlight recent CPS tool advances and then introduce a new and easy-to-use program, Aligator (Automated Ligator), for analyzing and designing the most efficient strategies for constructing large targets using CPS. As a model set, we selected the E. coli ribosomal proteins and associated factors for computational analysis. Aligator systematically scores and ranks all feasible synthetic strategies for a particular CPS target. The Aligator script methodically evaluates potential peptide segments for a target using a scoring function that includes solubility, ligation site quality, segment lengths, and number of ligations to provide a ranked list of potential synthetic strategies. We demonstrate the utility of Aligator by analyzing three recent CPS projects from our lab: TNFα (157 aa), GroES (97 aa), and DapA (312 aa). As the limits of CPS are extended, we expect that computational tools will play an increasingly important role in the efficient execution of ambitious CPS projects such as production of a mirror-image ribosome. Copyright © 2017 Elsevier Ltd. All rights reserved.

  13. Features of Computer-Based Decision Aids: Systematic Review, Thematic Synthesis, and Meta-Analyses.

    Science.gov (United States)

    Syrowatka, Ania; Krömker, Dörthe; Meguerditchian, Ari N; Tamblyn, Robyn

    2016-01-26

    others. Integration of content control improved quality of decision making (SMD 0.59 vs 0.23 for knowledge; SMD 0.39 vs 0.29 for decisional conflict). In contrast, tailoring reduced quality of decision making (SMD 0.40 vs 0.71 for knowledge; SMD 0.25 vs 0.52 for decisional conflict). Similarly, patient narratives also reduced quality of decision making (SMD 0.43 vs 0.65 for knowledge; SMD 0.17 vs 0.46 for decisional conflict). Results were varied for different types of explicit values clarification, feedback, and social support. Integration of media rich or interactive features into computer-based decision aids can improve quality of preference-sensitive decision making. However, this is an emerging field with limited evidence to guide use. The systematic review and thematic synthesis identified features that have been integrated into available computer-based decision aids, in an effort to facilitate reporting of these features and to promote integration of such features into decision aids. The meta-analyses and associated subgroup analyses provide preliminary evidence to support integration of specific features into future decision aids. Further research can focus on clarifying independent contributions of specific features through experimental designs and refining the designs of features to improve effectiveness.

  14. Features of Computer-Based Decision Aids: Systematic Review, Thematic Synthesis, and Meta-Analyses

    Science.gov (United States)

    Krömker, Dörthe; Meguerditchian, Ari N; Tamblyn, Robyn

    2016-01-01

    , some features performed better than others. Integration of content control improved quality of decision making (SMD 0.59 vs 0.23 for knowledge; SMD 0.39 vs 0.29 for decisional conflict). In contrast, tailoring reduced quality of decision making (SMD 0.40 vs 0.71 for knowledge; SMD 0.25 vs 0.52 for decisional conflict). Similarly, patient narratives also reduced quality of decision making (SMD 0.43 vs 0.65 for knowledge; SMD 0.17 vs 0.46 for decisional conflict). Results were varied for different types of explicit values clarification, feedback, and social support. Conclusions Integration of media rich or interactive features into computer-based decision aids can improve quality of preference-sensitive decision making. However, this is an emerging field with limited evidence to guide use. The systematic review and thematic synthesis identified features that have been integrated into available computer-based decision aids, in an effort to facilitate reporting of these features and to promote integration of such features into decision aids. The meta-analyses and associated subgroup analyses provide preliminary evidence to support integration of specific features into future decision aids. Further research can focus on clarifying independent contributions of specific features through experimental designs and refining the designs of features to improve effectiveness. PMID:26813512

  15. Design, synthesis, and characterization of biomimetic oligomers

    DEFF Research Database (Denmark)

    Laursen, Jonas Striegler

    a helical arrangement found by DFT calculations. The designed oligomer indeed proved the existence of a ß-peptoid helical conformation by X-ray. Further studies of these compounds indicated a structured display in solution. These helices thus definitively show that the ß-peptoids should be considered......Peptides and proteins made from the 20 canonical amino acids are responsible for many processes necessary for organisms to function. Beside their composition, proteins obtain their activity and unique selectivity through an ability to display functionalities accurately in the three......, for their ability to mimic the structural elements seen in proteins. Two prominent peptidomimetics are ß-peptides and a-peptoids (N-alkylglycines), which have been shown to fold into helical and sheet-like arrangements. To expand the chemical space available for mimicking protein structure their features have been...

  16. 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

  17. 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. 

  18. Design and Synthesis of Nonequilibrium Systems.

    Science.gov (United States)

    Cheng, Chuyang; McGonigal, Paul R; Stoddart, J Fraser; Astumian, R Dean

    2015-09-22

    The active transport of ions and molecules across cell membranes is essential to creating the concentration gradients that sustain life in all living organisms, be they bacteria, fungi, plants, animals or Homo sapiens. Nature uses active transport everywhere for everything. Molecular biologists have long been attracted to the study of active transport and continue to this day to investigate and elucidate the tertiary structures of the complex motor proteins that sustain it, while physicists, interested in nonequilibrium statistical mechanics, have developed theoretical models to describe the driven ratcheting motions that are crucial to its function. The increasingly detailed understanding that contemporary science has acquired relating to active transport, however, has yet to lead to the design and construction of artificial molecular motors capable of employing ratchet-driven motions that can also perform work against concentration gradients. Mechanically interlocked molecules (MIMs) in the form of pseudo- and semirotaxanes are showing some encouraging signs in meeting these goals. This review summarizes recent progress in making artificial molecular motors that can perform work by "pumping" tetracationic rings into high-energy states. The launching pad is a bistable [2]rotaxane whose dumbbell component contains two electron-donating recognition sites, one, a tetrathiafulvalene (TTF) unit, which interacts more strongly with the ring component, cyclobis(paraquat-p-phenylene) (CBPQT(4+)), containing two electron-accepting bipyridinium units, than does the other 1,5-dioxynaphthalene (DNP) unit. Switching can be induced electrochemically by oxidizing the TTF unit to a TTF(•+) radical cation, whereupon Coulombic repulsion takes care of moving the ring to the DNP unit. Reduction of the radical cation resets the switch. Molecular switches operate at, or close to, equilibrium. Any work done during one switching event is undone during the reset. Molecular motors, on the

  19. Instrument design optimization with computational methods

    Energy Technology Data Exchange (ETDEWEB)

    Moore, Michael H. [Old Dominion Univ., Norfolk, VA (United States)

    2017-08-01

    Using Finite Element Analysis to approximate the solution of differential equations, two different instruments in experimental Hall C at the Thomas Jefferson National Accelerator Facility are analyzed. The time dependence of density uctuations from the liquid hydrogen (LH2) target used in the Qweak experiment (2011-2012) are studied with Computational Fluid Dynamics (CFD) and the simulation results compared to data from the experiment. The 2.5 kW liquid hydrogen target was the highest power LH2 target in the world and the first to be designed with CFD at Jefferson Lab. The first complete magnetic field simulation of the Super High Momentum Spectrometer (SHMS) is presented with a focus on primary electron beam deflection downstream of the target. The SHMS consists of a superconducting horizontal bending magnet (HB) and three superconducting quadrupole magnets. The HB allows particles scattered at an angle of 5:5 deg to the beam line to be steered into the quadrupole magnets which make up the optics of the spectrometer. Without mitigation, remnant fields from the SHMS may steer the unscattered beam outside of the acceptable envelope on the beam dump and limit beam operations at small scattering angles. A solution is proposed using optimal placement of a minimal amount of shielding iron around the beam line.

  20. 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…

  1. An investigation into the organisation and structural design of multi-computer process-control systems

    International Nuclear Information System (INIS)

    Gertenbach, W.P.

    1981-12-01

    A multi-computer system for the collection of data and control of distributed processes has been developed. The structure and organisation of this system, a study of the general theory of systems and of modularity was used as a basis for an investigation into the organisation and structured design of multi-computer process-control systems. A multi-dimensional model of multi-computer process-control systems was developed. In this model a strict separation was made between organisational properties of multi-computer process-control systems and implementation dependant properties. The model was based on the principles of hierarchical analysis and modularity. Several notions of hierarchy were found necessary to describe fully the organisation of multi-computer systems. A new concept, that of interconnection abstraction was identified. This concept is an extrapolation of implementation techniques in the hardware implementation area to the software implementation area. A synthesis procedure which relies heavily on the above described analysis of multi-computer process-control systems is proposed. The above mentioned model, and a set of performance factors which depend on a set of identified design criteria, were used to constrain the set of possible solutions to the multi-computer process-control system synthesis-procedure

  2. The Sensitivity of Memory Consolidation and Reconsolidation to Inhibitors of Protein Synthesis and Kinases: Computational Analysis

    Science.gov (United States)

    Zhang, Yili; Smolen, Paul; Baxter, Douglas A.; Byrne, John H.

    2010-01-01

    Memory consolidation and reconsolidation require kinase activation and protein synthesis. Blocking either process during or shortly after training or recall disrupts memory stabilization, which suggests the existence of a critical time window during which these processes are necessary. Using a computational model of kinase synthesis and…

  3. 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...

  4. Synthesis and Design of a Sustainable CO2 Utilization Network

    DEFF Research Database (Denmark)

    Frauzem, Rebecca; Gani, Rafiqul

    In response to increasing regulations and concern about the impact of greenhouse gases on the environment, carbon dioxide (CO2) emissions are targeted for reduction. One method is the conversion of CO2 to useful compounds via chemical reactions. However, conversion is still in its infancy...... and requires work for implementation at an industrial level. One aspect of this is the development of a methodology for the formulation and optimization of sustainable conversion processes. This methodology follows three stages for the process synthesis, design and more sustainable design. Using...

  5. 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…

  6. HF filter design and computer simulation

    CERN Document Server

    Rhea, Randall W

    1994-01-01

    A book for engineers who design and build filters of all types, including lumped element, coaxial, helical, dielectric resonator, stripline and microstrip types. A thorough review of classic and modern filter design techniques, containing extensive practical design information of passband characteristics, topologies and transformations, component effects and matching. An excellent text for the design and construction of microstrip filters.

  7. Computer-Aided Model Based Analysis for Design and Operation of a Copolymerization Process

    DEFF Research Database (Denmark)

    Lopez-Arenas, Maria Teresa; Sales-Cruz, Alfonso Mauricio; Gani, Rafiqul

    2006-01-01

    . This will allow analysis of the process behaviour, contribute to a better understanding of the polymerization process, help to avoid unsafe conditions of operation, and to develop operational and optimizing control strategies. In this work, through a computer-aided modeling system ICAS-MoT, two first......The advances in computer science and computational algorithms for process modelling, process simulation, numerical methods and design/synthesis algorithms, makes it advantageous and helpful to employ computer-aided modelling systems and tools for integrated process analysis. This is illustrated......-principles models have been investigated with respect to design and operational issues for solution copolymerization reactors in general, and for the methyl methacrylate/vinyl acetate system in particular. The Model 1 is taken from literature and is commonly used for low conversion region, while the Model 2 has...

  8. Brain architecture: a design for natural computation.

    Science.gov (United States)

    Kaiser, Marcus

    2007-12-15

    Fifty years ago, John von Neumann compared the architecture of the brain with that of the computers he invented and which are still in use today. In those days, the organization of computers was based on concepts of brain organization. Here, we give an update on current results on the global organization of neural systems. For neural systems, we outline how the spatial and topological architecture of neuronal and cortical networks facilitates robustness against failures, fast processing and balanced network activation. Finally, we discuss mechanisms of self-organization for such architectures. After all, the organization of the brain might again inspire computer architecture.

  9. 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.

  10. 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.)

  11. Brain architecture: A design for natural computation

    OpenAIRE

    Kaiser, Marcus

    2008-01-01

    Fifty years ago, John von Neumann compared the architecture of the brain with that of computers that he invented and which is still in use today. In those days, the organisation of computers was based on concepts of brain organisation. Here, we give an update on current results on the global organisation of neural systems. For neural systems, we outline how the spatial and topological architecture of neuronal and cortical networks facilitates robustness against failures, fast processing, and ...

  12. Systematic network synthesis and design: Problem formulation, superstructure generation, data management and solution

    DEFF Research Database (Denmark)

    Quaglia, Alberto; Gargalo, Carina L.; Chairakwongsa, Siwanat

    2015-01-01

    when large problems are considered. In an earlier work, we proposed a computer-aided framework for synthesis and design of process networks. In this contribution, we expand the framework by including methods and tools developed to structure, automate and simplify the mathematical formulation......The developments obtained in recent years in the field of mathematical programming considerably reduced the computational time and resources needed to solve large and complex Mixed Integer Non Linear Programming (MINLP) problems. Nevertheless, the application of these methods in industrial practice...... is still limited by the complexity associated with the mathematical formulation of some problems. In particular, the tasks of design space definition and representation as superstructure, as well as the data collection, validation and handling may become too complex and cumbersome to execute, especially...

  13. Computers as Components Principles of Embedded Computing System Design

    CERN Document Server

    Wolf, Wayne

    2008-01-01

    This book was the first to bring essential knowledge on embedded systems technology and techniques under a single cover. This second edition has been updated to the state-of-the-art by reworking and expanding performance analysis with more examples and exercises, and coverage of electronic systems now focuses on the latest applications. Researchers, students, and savvy professionals schooled in hardware or software design, will value Wayne Wolf's integrated engineering design approach.The second edition gives a more comprehensive view of multiprocessors including VLIW and superscalar archite

  14. Modeling and computer simulation of ion beam synthesis of nanostructures

    Energy Technology Data Exchange (ETDEWEB)

    Strobel, M.

    1999-11-01

    The following topics were dealt with: ion beam synthesis of nanoclusters, kinetic three dimensional lattice Monte Carlo method, Ostwald ripening, redistribution of implanted impurities, buried layer formation, comparisation to experimental results.

  15. Computer Aided Synthesis of Innovative Processes: Renewable Adipic Acid Production

    DEFF Research Database (Denmark)

    Rosengarta, Alessandro; Bertran, Maria-Ona; Manenti, Flavio

    2017-01-01

    A promising biotechnological route for the production of adipic acid from renewables has been evaluated, applying a systematic methodology for process network synthesis and optimization. The method allows organizing in a structured database the available knowledge from different sources (prelimin...

  16. Design, Specification, and Synthesis of Aircraft Electric Power Systems Control Logic

    Science.gov (United States)

    Xu, Huan

    Cyber-physical systems integrate computation, networking, and physical processes. Substantial research challenges exist in the design and verification of such large-scale, distributed sensing, actuation, and control systems. Rapidly improving technology and recent advances in control theory, networked systems, and computer science give us the opportunity to drastically improve our approach to integrated flow of information and cooperative behavior. Current systems rely on text-based specifications and manual design. Using new technology advances, we can create easier, more efficient, and cheaper ways of developing these control systems. This thesis will focus on design considerations for system topologies, ways to formally and automatically specify requirements, and methods to synthesize reactive control protocols, all within the context of an aircraft electric power system as a representative application area. This thesis consists of three complementary parts: synthesis, specification, and design. The first section focuses on the synthesis of central and distributed reactive controllers for an aircraft elec- tric power system. This approach incorporates methodologies from computer science and control. The resulting controllers are correct by construction with respect to system requirements, which are formulated using the specification language of linear temporal logic (LTL). The second section addresses how to formally specify requirements and introduces a domain-specific language for electric power systems. A software tool automatically converts high-level requirements into LTL and synthesizes a controller. The final sections focus on design space exploration. A design methodology is proposed that uses mixed-integer linear programming to obtain candidate topologies, which are then used to synthesize controllers. The discrete-time control logic is then verified in real-time by two methods: hardware and simulation. Finally, the problem of partial observability and

  17. 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,…

  18. Computational Design of Clusters for Catalysis

    Science.gov (United States)

    Jimenez-Izal, Elisa; Alexandrova, Anastassia N.

    2018-04-01

    When small clusters are studied in chemical physics or physical chemistry, one perhaps thinks of the fundamental aspects of cluster electronic structure, or precision spectroscopy in ultracold molecular beams. However, small clusters are also of interest in catalysis, where the cold ground state or an isolated cluster may not even be the right starting point. Instead, the big question is: What happens to cluster-based catalysts under real conditions of catalysis, such as high temperature and coverage with reagents? Myriads of metastable cluster states become accessible, the entire system is dynamic, and catalysis may be driven by rare sites present only under those conditions. Activity, selectivity, and stability are highly dependent on size, composition, shape, support, and environment. To probe and master cluster catalysis, sophisticated tools are being developed for precision synthesis, operando measurements, and multiscale modeling. This review intends to tell the messy story of clusters in catalysis.

  19. 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.

  20. 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....

  1. 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…

  2. 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…

  3. 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.

  4. 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…

  5. How to design some computer WAN

    International Nuclear Information System (INIS)

    Zhang Chengjun; Huang Hongmei

    2001-01-01

    The author introduces a way of how to construct computer WAN, depending on the present condition of enterprise, under the social surrounding in which the technology of internet is rapidly spread and developed at present, and gives a detailed dispose of main network equipment

  6. How to design some computer WAN

    International Nuclear Information System (INIS)

    Zhang Chengjun; Huang Hongmei

    2000-01-01

    The authors introduce a way of how to construct computer WAN, depending on the present condition of enterprise, under the social surrounding in which the technology of internet is rapidly spread and developed at present. And gives the detailed dispose of main network equipment

  7. Constraining designs for synthesis and timing analysis a practical guide to synopsys design constraints (SDC)

    CERN Document Server

    Gangadharan, Sridhar

    2013-01-01

    This book serves as a hands-on guide to timing constraints in integrated circuit design.  Readers will learn to maximize performance of their IC designs, by specifying timing requirements correctly.  Coverage includes key aspects of the design flow impacted by timing constraints, including synthesis, static timing analysis and placement and routing.  Concepts needed for specifying timing requirements are explained in detail and then applied to specific stages in the design flow, all within the context of Synopsys Design Constraints (SDC), the industry-leading format for specifying constraints.  ·         Provides a hands-on guide to synthesis and timing analysis, using Synopsys Design Constraints (SDC), the industry-leading format for specifying constraints; ·         Includes key topics of interest to a synthesis, static timing analysis or  place and route engineer; ·         Explains which constraints command to use for ease of maintenance and reuse, given several options pos...

  8. Universal Design: Implications for Computing Education

    Science.gov (United States)

    Burgstahler, Sheryl

    2011-01-01

    Universal design (UD), a concept that grew from the field of architecture, has recently emerged as a paradigm for designing instructional methods, curriculum, and assessments that are welcoming and accessible to students with a wide range of characteristics, including those related to race, ethnicity, native language, gender, age, and disability.…

  9. On Architectural Acoustics Design using Computer Simulation

    DEFF Research Database (Denmark)

    Schmidt, Anne Marie Due; Kirkegaard, Poul Henning

    2004-01-01

    The acoustical quality of a given building, or space within the building, is highly dependent on the architectural design. Architectural acoustics design has in the past been based on simple design rules. However, with a growing complexity in the architectural acoustic and the emergence of potent...... room acoustic simulation programs it is now possible to subjectively analyze and evaluate acoustic properties prior to the actual construction of a facility. With the right tools applied, the acoustic design can become an integrated part of the architectural design process. The aim of the present paper...... this information is discussed. The conclusion of the paper is that the application of acoustical simulation programs is most beneficial in the last of three phases but that an application of the program to the two first phases would be preferable and possible with an improvement of the interface of the program....

  10. 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

  11. Computer-aided dispatching system design specification

    Energy Technology Data Exchange (ETDEWEB)

    Briggs, M.G.

    1997-12-16

    This document defines the performance requirements for a graphic display dispatching system to support Hanford Patrol Operations Center. This document reflects the as-built requirements for the system that was delivered by GTE Northwest, Inc. This system provided a commercial off-the-shelf computer-aided dispatching system and alarm monitoring system currently in operations at the Hanford Patrol Operations Center, Building 2721E. This system also provides alarm back-up capability for the Plutonium Finishing Plant (PFP).

  12. A Design Methodology for Computer Security Testing

    OpenAIRE

    Ramilli, Marco

    2013-01-01

    The field of "computer security" is often considered something in between Art and Science. This is partly due to the lack of widely agreed and standardized methodologies to evaluate the degree of the security of a system. This dissertation intends to contribute to this area by investigating the most common security testing strategies applied nowadays and by proposing an enhanced methodology that may be effectively applied to different threat scenarios with the same degree of effectiveness. ...

  13. Computer-Aided dispatching system design specification

    International Nuclear Information System (INIS)

    Briggs, M.G.

    1996-01-01

    This document defines the performance requirements for a graphic display dispatching system to support Hanford Patrol emergency response. This system is defined as a Commercial-Off the-Shelf computer dispatching system providing both text and graphical display information while interfacing with the diverse reporting system within the Hanford Facility. This system also provided expansion capabilities to integrate Hanford Fire and the Occurrence Notification Center and provides back-up capabilities for the Plutonium Processing Facility

  14. Computer-aided dispatching system design specification

    International Nuclear Information System (INIS)

    Briggs, M.G.

    1997-01-01

    This document defines the performance requirements for a graphic display dispatching system to support Hanford Patrol Operations Center. This document reflects the as-built requirements for the system that was delivered by GTE Northwest, Inc. This system provided a commercial off-the-shelf computer-aided dispatching system and alarm monitoring system currently in operations at the Hanford Patrol Operations Center, Building 2721E. This system also provides alarm back-up capability for the Plutonium Finishing Plant (PFP)

  15. Intelligent Agents for Design and Synthesis Environments: My Summary

    Science.gov (United States)

    Norvig, Peter

    1999-01-01

    This presentation gives a summary of intelligent agents for design synthesis environments. We'll start with the conclusions, and work backwards to justify them. First, an important assumption is that agents (whatever they are) are good for software engineering. This is especially true for software that operates in an uncertain, changing environment. The "real world" of physical artifacts is like that: uncertain in what we can measure, changing in that things are always breaking down, and we must interact with non-software entities. The second point is that software engineering techniques can contribute to good design. There may have been a time when we wanted to build simple artifacts containing little or no software. But modern aircraft and spacecraft are complex, and rely on a great deal of software. So better software engineering leads to better designed artifacts, especially when we are designing a series of related artifacts and can amortize the costs of software development. The third point is that agents are especially useful for design tasks, above and beyond their general usefulness for software engineering, and the usefulness of software engineering to design.

  16. On architectural acoustic design using computer simulation

    DEFF Research Database (Denmark)

    Schmidt, Anne Marie Due; Kirkegaard, Poul Henning

    2004-01-01

    properties prior to the actual construction of a building. With the right tools applied, acoustic design can become an integral part of the architectural design process. The aim of this paper is to investigate the field of application that an acoustic simulation programme can have during an architectural...... acoustic design process. The emphasis is put on the first three out of five phases in the working process of the architect and a case study is carried out in which each phase is represented by typical results ? as exemplified with reference to the design of Bagsværd Church by Jørn Utzon. The paper...... discusses the advantages and disadvantages of the programme in each phase compared to the works of architects not using acoustic simulation programmes. The conclusion of the paper is that the application of acoustic simulation programs is most beneficial in the last of three phases but an application...

  17. Design, synthesis and bioactivity evaluation of tribactam beta lactamase inhibitors.

    Science.gov (United States)

    Copar, Anton; Prevec, Tadeja; Anzic, Borut; Mesar, Tomaz; Selic, Lovro; Vilar, Mateja; Solmajer, Tom

    2002-03-25

    Known carbapenem compounds with inhibitory effect towards beta-lactamase enzymes are formed from bicyclical beta lactam structural scaffolds. On the basis of results from theoretical computational methods and molecular modelling we have designed and developed a synthetic route towards novel, biologically active tricyclic derivatives of carbapenems.

  18. Design and synthesis of DNA four-helix bundles

    Energy Technology Data Exchange (ETDEWEB)

    Rangnekar, Abhijit; Gothelf, Kurt V [Department of Chemistry, Centre for DNA Nanotechnology (CDNA) and Interdisciplinary Nanoscience Center (iNANO), Aarhus University, DK-8000 Aarhus C (Denmark); LaBean, Thomas H, E-mail: kvg@chem.au.dk, E-mail: thl@cs.duke.edu [Department of Chemistry, Duke University, Durham, NC 27708 (United States)

    2011-06-10

    The field of DNA nanotechnology has evolved significantly in the past decade. Researchers have succeeded in synthesizing tile-based structures and using them to form periodic lattices in one, two and three dimensions. Origami-based structures have also been used to create nanoscale structures in two and three dimensions. Design and construction of DNA bundles with fixed circumference has added a new dimension to the field. Here we report the design and synthesis of a DNA four-helix bundle. It was found to be extremely rigid and stable. When several such bundles were assembled using appropriate sticky-ends, they formed micrometre-long filaments. However, when creation of two-dimensional sheet-like arrays of the four-helix bundles was attempted, nanoscale rings were observed instead. The exact reason behind the nanoring formation is yet to be ascertained, but it provides an exciting prospect for making programmable circular nanostructures using DNA.

  19. Design and synthesis of DNA four-helix bundles

    International Nuclear Information System (INIS)

    Rangnekar, Abhijit; Gothelf, Kurt V; LaBean, Thomas H

    2011-01-01

    The field of DNA nanotechnology has evolved significantly in the past decade. Researchers have succeeded in synthesizing tile-based structures and using them to form periodic lattices in one, two and three dimensions. Origami-based structures have also been used to create nanoscale structures in two and three dimensions. Design and construction of DNA bundles with fixed circumference has added a new dimension to the field. Here we report the design and synthesis of a DNA four-helix bundle. It was found to be extremely rigid and stable. When several such bundles were assembled using appropriate sticky-ends, they formed micrometre-long filaments. However, when creation of two-dimensional sheet-like arrays of the four-helix bundles was attempted, nanoscale rings were observed instead. The exact reason behind the nanoring formation is yet to be ascertained, but it provides an exciting prospect for making programmable circular nanostructures using DNA.

  20. Synthesis and Design of Integrated Process and Water Networks

    DEFF Research Database (Denmark)

    Handani, Zainatul B.; Quaglia, Alberto; Gani, Rafiqul

    2015-01-01

    This work presents the development of a systematic framework for a simultaneous synthesis and design of process and water networks using the superstructure-based optimization approach. In this framework, a new superstructure combining both networks is developed by attempting to consider all...... possible options with respect to the topology of the process and water networks, leading to Mixed Integer Non Linear Programming (MINLP) problem. A solution strategy to solve the multi-network problem accounts explicitly the interactions between the networks by selecting suitable technologies in order...... to transform raw materials into products and produce clean water to be reused in the process at the early stage of design. Since the connection between the process network and the wastewater treatment network is not a straight forward connection, a new converter interval is introduced in order to convert...

  1. 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....

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

    Science.gov (United States)

    Berger, Robert F

    2018-02-09

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

  3. Combinatorial computational chemistry approach to the design of metal catalysts for deNOx

    International Nuclear Information System (INIS)

    Endou, Akira; Jung, Changho; Kusagaya, Tomonori; Kubo, Momoji; Selvam, Parasuraman; Miyamoto, Akira

    2004-01-01

    Combinatorial chemistry is an efficient technique for the synthesis and screening of a large number of compounds. Recently, we introduced the combinatorial approach to computational chemistry for catalyst design and proposed a new method called ''combinatorial computational chemistry''. In the present study, we have applied this combinatorial computational chemistry approach to the design of precious metal catalysts for deNO x . As the first step of the screening of the metal catalysts, we studied Rh, Pd, Ag, Ir, Pt, and Au clusters regarding the adsorption properties towards NO molecule. It was demonstrated that the energetically most stable adsorption state of NO on Ir model cluster, which was irrespective of both the shape and number of atoms including the model clusters

  4. Computational Design of Advanced Nuclear Fuels

    International Nuclear Information System (INIS)

    Savrasov, Sergey; Kotliar, Gabriel; Haule, Kristjan

    2014-01-01

    The objective of the project was to develop a method for theoretical understanding of nuclear fuel materials whose physical and thermophysical properties can be predicted from first principles using a novel dynamical mean field method for electronic structure calculations. We concentrated our study on uranium, plutonium, their oxides, nitrides, carbides, as well as some rare earth materials whose 4f eletrons provide a simplified framework for understanding complex behavior of the f electrons. We addressed the issues connected to the electronic structure, lattice instabilities, phonon and magnon dynamics as well as thermal conductivity. This allowed us to evaluate characteristics of advanced nuclear fuel systems using computer based simulations and avoid costly experiments.

  5. Computer-Aided dispatching system design specification

    Energy Technology Data Exchange (ETDEWEB)

    Briggs, M.G.

    1996-09-27

    This document defines the performance requirements for a graphic display dispatching system to support Hanford Patrol emergency response. This document outlines the negotiated requirements as agreed to by GTE Northwest during technical contract discussions. This system defines a commercial off-the-shelf computer dispatching system providing both test and graphic display information while interfacing with diverse alarm reporting system within the Hanford Site. This system provided expansion capability to integrate Hanford Fire and the Occurrence Notification Center. The system also provided back-up capability for the Plutonium Processing Facility (PFP).

  6. Synthesis, quantum chemical computations and x-ray ...

    African Journals Online (AJOL)

    Benyza N

    2017-05-01

    May 1, 2017 ... manganese (+II) co-ordination with pyridine-2,6-dicarboxamide oxime. We report here the synthesis, the single crystal X-ray structure of the complex and the Optimization of the structure using ... Absorption coefficient (mm. -1. ).

  7. 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.

  8. 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…

  9. 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…

  10. A Computational Lens on Design Research

    Science.gov (United States)

    Hoyles, Celia; Noss, Richard

    2015-01-01

    In this commentary, we briefly review the collective effort of design researchers to weave theory with empirical results, in order to gain a better understanding of the processes of learning. We seek to respond to this challenging agenda by centring on the evolution of one sub-field: namely that which involves investigations within a…

  11. Computation, architectural design and fabrication logic

    DEFF Research Database (Denmark)

    Larsen, Niels Martin

    2016-01-01

    Digital fabrication and digital form generation can change the way different professions interact in relation to the development and construction of architecture. The technologies can provide a more integrated design process and expand the architectural vocabulary. At Aarhus School of Architectur...

  12. 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)

  13. 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)

  14. 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

  15. 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.

  16. 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.

  17. Program computes single-point failures in critical system designs

    Science.gov (United States)

    Brown, W. R.

    1967-01-01

    Computer program analyzes the designs of critical systems that will either prove the design is free of single-point failures or detect each member of the population of single-point failures inherent in a system design. This program should find application in the checkout of redundant circuits and digital systems.

  18. 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.

  19. Computer models in the design of FXR

    International Nuclear Information System (INIS)

    Vogtlin, G.; Kuenning, R.

    1980-01-01

    Lawrence Livermore National Laboratory is developing a 15 to 20 MeV electron accelerator with a beam current goal of 4 kA. This accelerator will be used for flash radiography and has a requirement of high reliability. Components being developed include spark gaps, Marx generators, water Blumleins and oil insulation systems. A SCEPTRE model was developed that takes into consideration the non-linearity of the ferrite and the time dependency of the emission from a field emitter cathode. This model was used to predict an optimum charge time to obtain maximum magnetic flux change from the ferrite. This model and its application will be discussed. JASON was used extensively to determine optimum locations and shapes of supports and insulators. It was also used to determine stress within bubbles adjacent to walls in oil. Computer results will be shown and bubble breakdown will be related to bubble size

  20. 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

  1. Towards practical control design using neural computation

    Science.gov (United States)

    Troudet, Terry; Garg, Sanjay; Mattern, Duane; Merrill, Walter

    1991-01-01

    The objective is to develop neural network based control design techniques which address the issue of performance/control effort tradeoff. Additionally, the control design needs to address the important issue if achieving adequate performance in the presence of actuator nonlinearities such as position and rate limits. These issues are discussed using the example of aircraft flight control. Given a set of pilot input commands, a feedforward net is trained to control the vehicle within the constraints imposed by the actuators. This is achieved by minimizing an objective function which is the sum of the tracking errors, control input rates and control input deflections. A tradeoff between tracking performance and control smoothness is obtained by varying, adaptively, the weights of the objective function. The neurocontroller performance is evaluated in the presence of actuator dynamics using a simulation of the vehicle. Appropriate selection of the different weights in the objective function resulted in the good tracking of the pilot commands and smooth neurocontrol. An extension of the neurocontroller design approach is proposed to enhance its practicality.

  2. 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)

  3. A conceptual design of multidisciplinary-integrated C.F.D. simulation on parallel computers

    International Nuclear Information System (INIS)

    Onishi, Ryoichi; Ohta, Takashi; Kimura, Toshiya.

    1996-11-01

    A design of a parallel aeroelastic code for aircraft integrated simulations is conducted. The method for integrating aerodynamics and structural dynamics software on parallel computers is devised by using the Euler/Navier-Stokes equations coupled with wing-box finite element structures. A synthesis of modern aircraft requires the optimizations of aerodynamics, structures, controls, operabilities, or other design disciplines, and the R and D efforts to implement Multidisciplinary Design Optimization environments using high performance computers are made especially among the U.S. aerospace industries. This report describes a Multiple Program Multiple Data (MPMD) parallelization of aerodynamics and structural dynamics codes with a dynamic deformation grid. A three-dimensional computation of a flowfield with dynamic deformation caused by a structural deformation is performed, and a pressure data calculated is used for a computation of the structural deformation which is input again to a fluid dynamics code. This process is repeated exchanging the computed data of pressures and deformations between flowfield grids and structural elements. It enables to simulate the structure movements which take into account of the interaction of fluid and structure. The conceptual design for achieving the aforementioned various functions is reported. Also the future extensions to incorporate control systems, which enable to simulate a realistic aircraft configuration to be a major tool for Aircraft Integrated Simulation, are investigated. (author)

  4. ASDA - Advanced Suit Design Analyzer computer program

    Science.gov (United States)

    Bue, Grant C.; Conger, Bruce C.; Iovine, John V.; Chang, Chi-Min

    1992-01-01

    An ASDA model developed to evaluate the heat and mass transfer characteristics of advanced pressurized suit design concepts for low pressure or vacuum planetary applications is presented. The model is based on a generalized 3-layer suit that uses the Systems Integrated Numerical Differencing Analyzer '85 in conjunction with a 41-node FORTRAN routine. The latter simulates the transient heat transfer and respiratory processes of a human body in a suited environment. The user options for the suit encompass a liquid cooled garment, a removable jacket, a CO2/H2O permeable layer, and a phase change layer.

  5. 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.

  6. Computer aided system for parametric design of combination die

    Science.gov (United States)

    Naranje, Vishal G.; Hussein, H. M. A.; Kumar, S.

    2017-09-01

    In this paper, a computer aided system for parametric design of combination dies is presented. The system is developed using knowledge based system technique of artificial intelligence. The system is capable to design combination dies for production of sheet metal parts having punching and cupping operations. The system is coded in Visual Basic and interfaced with AutoCAD software. The low cost of the proposed system will help die designers of small and medium scale sheet metal industries for design of combination dies for similar type of products. The proposed system is capable to reduce design time and efforts of die designers for design of combination dies.

  7. Computer Aided Design Tools for Extreme Environment Electronics, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — This project aims to provide Computer Aided Design (CAD) tools for radiation-tolerant, wide-temperature-range digital, analog, mixed-signal, and radio-frequency...

  8. 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.

  9. Integration of case study approach, project design and computer ...

    African Journals Online (AJOL)

    Integration of case study approach, project design and computer modeling in managerial accounting education ... Journal of Fundamental and Applied Sciences ... in the Laboratory of Management Accounting and Controlling Systems at the ...

  10. Towards a framework for modular service design synthesis

    DEFF Research Database (Denmark)

    Løkkegaard, Martin; Mortensen, Niels Henrik; McAloone, Tim C.

    2016-01-01

    This paper seeks to improve the understanding of how service-based companies can benefit from developing and delivering service offerings from a standardised core of service modules, which are organised through a service architecture. Research within the field is relatively sparse, and there is s......This paper seeks to improve the understanding of how service-based companies can benefit from developing and delivering service offerings from a standardised core of service modules, which are organised through a service architecture. Research within the field is relatively sparse...... model for modular service design synthesis presented in this paper. The case study is based on internal documentation and a high level of interview data. Inductive research methods have been used for the analysis. The presented conceptual model defines three suggested dimensions (Market Segmentation...

  11. Optimization of MCM-48 synthesis using factorial design

    Energy Technology Data Exchange (ETDEWEB)

    Nascimento, A.R. do; Medeiros, R.L.B. de A.; Melo, M. A. de F.; Melo, D.M. de A. [Universitdade Federal do Rio Grande do Norte (UFRN), Natal (Brazil); Souza, M.J.B. de, E-mail: ale3ufs@yahoo.com.br [Universidade Federal de Sergipe (UFS), Sao Cristovao (Brazil)

    2016-10-15

    MCM-48 mesoporous materials were hydrothermally synthesized according to the 2{sup 2} factorial design by varying the crystallization time and temperature of the synthesis gel, and characterized by means of X-ray diffraction analysis and adsorption of N{sub 2} . In the crystallization temperature and time conditions used, specific areas between 924 to 1102 m{sup 2}.g{sup -1}, pore volumes between 0.015 to 0.087 cm{sup 3}.g{sup -1} and pore diameters between 3.2 to 4.0 nm were obtained. It was observed that for the syntheses performed at high temperature, the crystallization time should be reduced so that the material structure is formed. (author)

  12. Design and applications of Computed Industrial Tomographic Imaging System (CITIS)

    Energy Technology Data Exchange (ETDEWEB)

    Ramakrishna, G S; Kumar, Umesh; Datta, S S [Bhabha Atomic Research Centre, Bombay (India). Isotope Div.

    1994-12-31

    This paper highlights the design and development of a prototype Computed Tomographic (CT) imaging system and its software for image reconstruction, simulation and display. It also describes results obtained with several test specimens including Dhruva reactor uranium fuel assembly and possibility of using neutrons as well as high energy x-rays in computed tomography. 5 refs., 4 figs.

  13. 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…

  14. 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.

  15. User Participation and Participatory Design: Topics in Computing Education.

    Science.gov (United States)

    Kautz, Karlheinz

    1996-01-01

    Discusses user participation and participatory design in the context of formal education for computing professionals. Topics include the current curriculum debate; mathematical- and engineering-based education; traditional system-development training; and an example of a course program that includes computers and society, and prototyping. (53…

  16. Computational tools for cyclotron design, commissioning, and operation

    International Nuclear Information System (INIS)

    Kost, C.J.

    1989-05-01

    Many support systems are required in the design, commissioning, and normal operation of a modern cyclotron. Presented is an overview of the computing environment developed during these various stages at TRIUMF. The current computing environment is also discussed, with emphasis on how one can provide an integrated system which is user-friendly

  17. Computer codes used in particle accelerator design: First edition

    International Nuclear Information System (INIS)

    1987-01-01

    This paper contains a listing of more than 150 programs that have been used in the design and analysis of accelerators. Given on each citation are person to contact, classification of the computer code, publications describing the code, computer and language runned on, and a short description of the code. Codes are indexed by subject, person to contact, and code acronym

  18. 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.

  19. 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.

  20. 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.

  1. 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...

  2. Design synthesis and biological evaluation of 2-methylphenyl semicarbazone derivatives

    Directory of Open Access Journals (Sweden)

    Manmohan Singhal

    2011-03-01

    Full Text Available We have used pharmacophore hybridization technique of drug design and designed a pharmacophore model 2-methylphenylsemicarbazone which is having hydrogen acceptor site, hydrogen donor site, lipophilic site etc using ligandscout-2.02 software. A series of 2-methylphenyl-semicarbazone was synthesized and evaluated for their antipyretic activity using boiled cow milk induced pyrexia in rabbits. Compound 11 was the most active compound. The possible metabolites of some selected synthesized chalconesemicarbazones were predicted by computational method using Pallas version-3.1 ADME-Tox prediction software. The major pathway of metabolism was found to be p-hydroxylation and amide hydrolysis.

  3. Software design for resilient computer systems

    CERN Document Server

    Schagaev, Igor

    2016-01-01

    This book addresses the question of how system software should be designed to account for faults, and which fault tolerance features it should provide for highest reliability. The authors first show how the system software interacts with the hardware to tolerate faults. They analyze and further develop the theory of fault tolerance to understand the different ways to increase the reliability of a system, with special attention on the role of system software in this process. They further develop the general algorithm of fault tolerance (GAFT) with its three main processes: hardware checking, preparation for recovery, and the recovery procedure. For each of the three processes, they analyze the requirements and properties theoretically and give possible implementation scenarios and system software support required. Based on the theoretical results, the authors derive an Oberon-based programming language with direct support of the three processes of GAFT. In the last part of this book, they introduce a simulator...

  4. Application of a computer-aided framework for the design of CO2 capture and utilization processes

    DEFF Research Database (Denmark)

    Frauzem, Rebecca; Woodley, John; Gani, Rafiqul

    2017-01-01

    Carbon dioxide capture and utilization is a vital element of carbon dioxide emission reduction to address global warming. An integrated, computer-aided framework has been developed to achieve this. This framework adopts a three-stage approach to sustainable process synthesis-design: (i) process...... synthesis, (ii) process design and (iii) innovative design. In the first stage, reaction path synthesis is used to determine the reactions and products that are considered in processing route selection and/or generation. Various scenarios are then considered for the superstructure optimization. The selected...... steps. Then, the superstructure optimization is performed on a network containing 13 likely products giving 30 feasible processing routes, considering different scenarios and objectives. Stages 2 and 3 have been applied to the optimal solution of the first scenario, which selects the production...

  5. Computational design of in vivo biomarkers

    International Nuclear Information System (INIS)

    Somogyi, Bálint; Gali, Adam

    2014-01-01

    Fluorescent semiconductor nanocrystals (or quantum dots) are very promising agents for bioimaging applications because their optical properties are superior compared to those of conventional organic dyes. However, not all the properties of these quantum dots suit the stringent criteria of in vivo applications, i.e. their employment in living organisms that might be of importance in therapy and medicine. In our review, we first summarize the properties of an ‘ideal’ biomarker needed for in vivo applications. Despite recent efforts, no such hand-made fluorescent quantum dot exists that may be considered as ‘ideal’ in this respect. We propose that ab initio atomistic simulations with predictive power can be used to design ‘ideal’ in vivo fluorescent semiconductor nanoparticles. We briefly review such ab initio methods that can be applied to calculate the electronic and optical properties of very small nanocrystals, with extra emphasis on density functional theory (DFT) and time-dependent DFT which are the most suitable approaches for the description of these systems. Finally, we present our recent results on this topic where we investigated the applicability of nanodiamonds and silicon carbide nanocrystals for in vivo bioimaging. (topical review)

  6. Computational Design of Biomimetic Phosphate Scavengers

    DEFF Research Database (Denmark)

    Gruber, Mathias Felix; Wood, Elizabeth Baker; Truelsen, Sigurd Friis

    2015-01-01

    Phosphorus has long been the target of much research, but in recent years the focus has shifted from being limited only to reducing its detrimental environmental impact, to also looking at how it is linked to the global food security. Therefore, the interest in finding novel techniques for phosph......Phosphorus has long been the target of much research, but in recent years the focus has shifted from being limited only to reducing its detrimental environmental impact, to also looking at how it is linked to the global food security. Therefore, the interest in finding novel techniques...... for phosphorus recovery, as well as improving existing techniques, has increased. In this study we apply a hybrid simulation approach of molecular dynamics and quantum mechanics to investigate the binding modes of phosphate anions by a small intrinsically disordered peptide. Our results confirm...... phosphate could be the starting point of new novel technological approaches toward phosphorus recovery, and they represent an excellent model system for investigating the nature and dynamics of functional de novo designed intrinsically disordered proteins....

  7. 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.

  8. Integration of rocket turbine design and analysis through computer graphics

    Science.gov (United States)

    Hsu, Wayne; Boynton, Jim

    1988-01-01

    An interactive approach with engineering computer graphics is used to integrate the design and analysis processes of a rocket engine turbine into a progressive and iterative design procedure. The processes are interconnected through pre- and postprocessors. The graphics are used to generate the blade profiles, their stacking, finite element generation, and analysis presentation through color graphics. Steps of the design process discussed include pitch-line design, axisymmetric hub-to-tip meridional design, and quasi-three-dimensional analysis. The viscous two- and three-dimensional analysis codes are executed after acceptable designs are achieved and estimates of initial losses are confirmed.

  9. Synthesis of Photochromic Oligophenylenimines: Optical and Computational Studies

    Directory of Open Access Journals (Sweden)

    Armando I. Martínez Pérez

    2015-03-01

    Full Text Available Phenyleneimine oligomers 4,4'-(((1E,1'E-(((1E,1'E-(1,4-phenylenebis-(azanylylidenebis(methanylylidenebis(2,5-bis(octyloxy-4,1-phenylenebis(methanylyl-idene-bis(azanylylidenedianiline (OIC1MS and 7,7'-(((1E,1'E-(((1E,1'E-((9H-fluorene-2,7-diylbis(azanylylidenebis(methanylylidenebis(2,5-bis(octyloxy-4,1phenylenebis- (methanylylidenebis(azanylylidenebis(9H-fluoren-2-amine (OIC2MS were prepared by means of conventional and mechanochemical synthesis and characterized by FT-IR, 1H- and 13C-NMR techniques. The optical properties of the compounds were studied in solution by using UV-visible spectroscopy, and the optical effects were analyzed as a function of solvent. The results show that OIC2MS exhibits interesting photochromic properties. Furthermore, the structural and electronic properties of the compounds were analyzed by TD-DFT. It was found that the mechanosynthesis is an efficient method for the synthesis of both tetraimines.

  10. 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.

  11. Computer-Assisted Design and Synthetic Applications of Chiral Enol Borinates: Novel, Highly Enantioselective Aldol Reagents

    Directory of Open Access Journals (Sweden)

    Gennari Cesare

    1998-01-01

    Full Text Available We have recently described the development of a quantitative transition state model for the prediction of stereoselectivity in the boron-mediated aldol reaction. This model provides qualitative insights into the factors contributing to the stereochemical outcome of a variety of reactions of synthetic importance. The force field model was used to assist the design and preparation of new chiral boron ligands derived from menthone. The chiral boron enolates were employed in various stereoselective processes, including the addition to chiral aldehydes and the reagent-controlled total synthesis of (3S,4S-statine. The chiral enolates derived from alpha-halo and alpha-oxysubstituted thioacetates were added to aldehydes and imines. Addition to imines leads to the enantioselective synthesis of chiral aziridines, a formal total synthesis of (+-thiamphenicol, and a new highly efficient synthesis of the paclitaxel (taxol® C-13 side-chain and taxol semisynthesis from baccatin III. The stereochemical outcome of the addition to imines was rationalised with the aid of computational studies. Enantioselective addition reactions of the chiral boron enolate derived from thioacetate have successfully been applied to solid phase bound aldehydes to give aldol products in comparable yields and enantioselectivities to the usual solution conditions.

  12. 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.

  13. Computer Game Design Classes: The Students' and Professionals' Perspectives

    Science.gov (United States)

    Swacha, Jakub; Skrzyszewski, Adam; Syslo, Wojciech A.

    2010-01-01

    There are multiple reasons that justify teaching computer game design. Its multi-aspectual nature creates opportunity to develop, at the same time, creativity, technical skills and ability to work in team. Thinking of game design classes, one needs direction on what to focus on so that the students could benefit the most. In this paper, we present…

  14. DEVELOPMENT OF COMPUTER AIDED DESIGN OF CHAIN COUPLING

    Directory of Open Access Journals (Sweden)

    Sergey Aleksandrovich Sergeev

    2015-12-01

    Full Text Available The present paper describes the development stages of computer-aided design of chain couplings. The first stage is the automation of traditional design techniques (intermediate automation. The second integrated automation with the development of automated equipment and production technology, including on the basis of flexible manufacturing systems (high level of automation.

  15. Computer-Aided Test Flow in Core-Based Design

    NARCIS (Netherlands)

    Zivkovic, V.; Tangelder, R.J.W.T.; Kerkhoff, Hans G.

    2000-01-01

    This paper copes with the test-pattern generation and fault coverage determination in the core based design. The basic core-test strategy that one has to apply in the core-based design is stated in this work. A Computer-Aided Test (CAT) flow is proposed resulting in accurate fault coverage of

  16. Issues in Text Design and Layout for Computer Based Communications.

    Science.gov (United States)

    Andresen, Lee W.

    1991-01-01

    Discussion of computer-based communications (CBC) focuses on issues involved with screen design and layout for electronic text, based on experiences with electronic messaging, conferencing, and publishing within the Australian Open Learning Information Network (AOLIN). Recommendations for research on design and layout for printed text are also…

  17. A solar powered wireless computer mouse: industrial design concepts

    NARCIS (Netherlands)

    Reich, N.H.; Veefkind, M.; van Sark, W.G.J.H.M.; Alsema, E.A.; Turkenburg, W.C.; Silvester, S.

    2009-01-01

    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

  18. Computer Aided Synthesis of a Four-Bar Mechanism For Soil Tilling ...

    African Journals Online (AJOL)

    points, circle points, lengths, and the coupler point of interest of the chosen mechanism were altered and the resulting coupler curve plotted. The process was repeated until a suitable coupler curve and acceptable dimensions and fixed points locations were obtained. Keywords: Computer synthesis, four-bar mechanism, ...

  19. 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

  20. 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

  1. 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.

  2. 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.

  3. Intelligent computer systems in engineering design principles and applications

    CERN Document Server

    Sunnersjo, Staffan

    2016-01-01

    This introductory book discusses how to plan and build useful, reliable, maintainable and cost efficient computer systems for automated engineering design. The book takes a user perspective and seeks to bridge the gap between texts on principles of computer science and the user manuals for commercial design automation software. The approach taken is top-down, following the path from definition of the design task and clarification of the relevant design knowledge to the development of an operational system well adapted for its purpose. This introductory text for the practicing engineer working in industry covers most vital aspects of planning such a system. Experiences from applications of automated design systems in practice are reviewed based on a large number of real, industrial cases. The principles behind the most popular methods in design automation are presented with sufficient rigour to give the user confidence in applying them on real industrial problems. This book is also suited for a half semester c...

  4. Optimal design of structures with multiple design variables per group and multiple loading conditions on the personal computer

    Science.gov (United States)

    Nguyen, D. T.; Rogers, J. L., Jr.

    1986-01-01

    A finite element based programming system for minimum weight design of a truss-type structure subjected to displacement, stress, and lower and upper bounds on design variables is presented. The programming system consists of a number of independent processors, each performing a specific task. These processors, however, are interfaced through a well-organized data base, thus making the tasks of modifying, updating, or expanding the programming system much easier in a friendly environment provided by many inexpensive personal computers. The proposed software can be viewed as an important step in achieving a 'dummy' finite element for optimization. The programming system has been implemented on both large and small computers (such as VAX, CYBER, IBM-PC, and APPLE) although the focus is on the latter. Examples are presented to demonstrate the capabilities of the code. The present programming system can be used stand-alone or as part of the multilevel decomposition procedure to obtain optimum design for very large scale structural systems. Furthermore, other related research areas such as developing optimization algorithms (or in the larger level: a structural synthesis program) for future trends in using parallel computers may also benefit from this study.

  5. An overview of interactive computer graphics and its application to computer-aided engineering and design

    International Nuclear Information System (INIS)

    Van Dam, A.

    1983-01-01

    The purpose of this brief birds-eye view of interactive graphics is to list the key ideas, and to show how one of the most important application areas, Computer Aided Engineering/Design takes advantage of it. (orig.)

  6. SHIPBUILDING PRODUCTION PROCESS DESIGN METHODOLOGY USING COMPUTER SIMULATION

    OpenAIRE

    Marko Hadjina; Nikša Fafandjel; Tin Matulja

    2015-01-01

    In this research a shipbuilding production process design methodology, using computer simulation, is suggested. It is expected from suggested methodology to give better and more efficient tool for complex shipbuilding production processes design procedure. Within the first part of this research existing practice for production process design in shipbuilding was discussed, its shortcomings and problem were emphasized. In continuing, discrete event simulation modelling method, as basis of sugge...

  7. 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…

  8. Development of integrated platform for computational material design

    Energy Technology Data Exchange (ETDEWEB)

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

    2003-07-01

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

  9. Development of integrated platform for computational material design

    International Nuclear Information System (INIS)

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

    2003-01-01

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

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

    Science.gov (United States)

    Rahman, Talat S.

    2009-02-01

    It would be fair to say that in the past few decades, theory and computer modeling have played a major role in elucidating the microscopic factors that dictate the properties of functional novel materials. Together with advances in experimental techniques, theoretical methods are becoming increasingly capable of predicting properties of materials at different length scales, thereby bringing in sight the long-sought goal of designing material properties according to need. Advances in computer technology and their availability at a reasonable cost around the world have made tit all the more urgent to disseminate what is now known about these modern computational techniques. In this special issue on computational methodologies for materials by design we have tried to solicit articles from authors whose works collectively represent the microcosm of developments in the area. This turned out to be a difficult task for a variety of reasons, not the least of which is space limitation in this special issue. Nevertheless, we gathered twenty articles that represent some of the important directions in which theory and modeling are proceeding in the general effort to capture the ability to produce materials by design. The majority of papers presented here focus on technique developments that are expected to uncover further the fundamental processes responsible for material properties, and for their growth modes and morphological evolutions. As for material properties, some of the articles here address the challenges that continue to emerge from attempts at accurate descriptions of magnetic properties, of electronically excited states, and of sparse matter, all of which demand new looks at density functional theory (DFT). I should hasten to add that much of the success in accurate computational modeling of materials emanates from the remarkable predictive power of DFT, without which we would not be able to place the subject on firm theoretical grounds. As we know and will also

  11. Collaborative virtual reality environments for computational science and design

    International Nuclear Information System (INIS)

    Papka, M. E.

    1998-01-01

    The authors are developing a networked, multi-user, virtual-reality-based collaborative environment coupled to one or more petaFLOPs computers, enabling the interactive simulation of 10 9 atom systems. The purpose of this work is to explore the requirements for this coupling. Through the design, development, and testing of such systems, they hope to gain knowledge that allows computational scientists to discover and analyze their results more quickly and in a more intuitive manner

  12. Architectural design for a topological cluster state quantum computer

    International Nuclear Information System (INIS)

    Devitt, Simon J; Munro, William J; Nemoto, Kae; Fowler, Austin G; Stephens, Ashley M; Greentree, Andrew D; Hollenberg, Lloyd C L

    2009-01-01

    The development of a large scale quantum computer is a highly sought after goal of fundamental research and consequently a highly non-trivial problem. Scalability in quantum information processing is not just a problem of qubit manufacturing and control but it crucially depends on the ability to adapt advanced techniques in quantum information theory, such as error correction, to the experimental restrictions of assembling qubit arrays into the millions. In this paper, we introduce a feasible architectural design for large scale quantum computation in optical systems. We combine the recent developments in topological cluster state computation with the photonic module, a simple chip-based device that can be used as a fundamental building block for a large-scale computer. The integration of the topological cluster model with this comparatively simple operational element addresses many significant issues in scalable computing and leads to a promising modular architecture with complete integration of active error correction, exhibiting high fault-tolerant thresholds.

  13. Design and applications of Computed Industrial Tomographic Imaging System (CITIS)

    International Nuclear Information System (INIS)

    Ramakrishna, G.S.; Umesh Kumar; Datta, S.S.; Rao, S.M.

    1996-01-01

    Computed tomographic imaging is an advanced technique for nondestructive testing (NDT) and examination. For the first time in India a computed aided tomography system has been indigenously developed in BARC for testing industrial components and was successfully demonstrated. The system in addition to Computed Tomography (CT) can also perform Digital Radiography (DR) to serve as a powerful tool for NDT applications. It has wider applications in the fields of nuclear, space and allied fields. The authors have developed a computed industrial tomographic imaging system with Cesium 137 gamma radiation source for nondestructive examination of engineering and industrial specimens. This presentation highlights the design and development of a prototype system and its software for image reconstruction, simulation and display. The paper also describes results obtained with several tests specimens, current development and possibility of using neutrons as well as high energy x-rays in computed tomography. (author)

  14. Direct Synthesis of Microwave Waveforms for Quantum Computing

    Science.gov (United States)

    Raftery, James; Vrajitoarea, Andrei; Zhang, Gengyan; Leng, Zhaoqi; Srinivasan, Srikanth; Houck, Andrew

    Current state of the art quantum computing experiments in the microwave regime use control pulses generated by modulating microwave tones with baseband signals generated by an arbitrary waveform generator (AWG). Recent advances in digital analog conversion technology have made it possible to directly synthesize arbitrary microwave pulses with sampling rates of 65 gigasamples per second (GSa/s) or higher. These new ultra-wide bandwidth AWG's could dramatically simplify the classical control chain for quantum computing experiments, presenting potential cost savings and reducing the number of components that need to be carefully calibrated. Here we use a Keysight M8195A AWG to study the viability of such a simplified scheme, demonstrating randomized benchmarking of a superconducting qubit with high fidelity.

  15. Synthesis method for using in the design of an electron gun for gyrotion

    International Nuclear Information System (INIS)

    Silva, C.A.B.

    1987-09-01

    In this work a synthesis method is applied to the design of an electron gun for a 94GHz gyrotron. Using the synthesis method, it is found the shape of the electrodes compatible with the laminar flow which minimizes the action of space change on the electron velocity dispersion. A sistematic procedure is presented to fuid the parameters of the synthesis method which, in turn, are closely related to the characteristics of the aptoclechonic system. (author) [pt

  16. Accident sequence analysis of human-computer interface design

    International Nuclear Information System (INIS)

    Fan, C.-F.; Chen, W.-H.

    2000-01-01

    It is important to predict potential accident sequences of human-computer interaction in a safety-critical computing system so that vulnerable points can be disclosed and removed. We address this issue by proposing a Multi-Context human-computer interaction Model along with its analysis techniques, an Augmented Fault Tree Analysis, and a Concurrent Event Tree Analysis. The proposed augmented fault tree can identify the potential weak points in software design that may induce unintended software functions or erroneous human procedures. The concurrent event tree can enumerate possible accident sequences due to these weak points

  17. The Architectural Designs of a Nanoscale Computing Model

    Directory of Open Access Journals (Sweden)

    Mary M. Eshaghian-Wilner

    2004-08-01

    Full Text Available A generic nanoscale computing model is presented in this paper. The model consists of a collection of fully interconnected nanoscale computing modules, where each module is a cube of cells made out of quantum dots, spins, or molecules. The cells dynamically switch between two states by quantum interactions among their neighbors in all three dimensions. This paper includes a brief introduction to the field of nanotechnology from a computing point of view and presents a set of preliminary architectural designs for fabricating the nanoscale model studied.

  18. Application of computer assisted combinatorial chemistry in antivirial, antimalarial and anticancer agents design

    Science.gov (United States)

    Burello, E.; Bologa, C.; Frecer, V.; Miertus, S.

    Combinatorial chemistry and technologies have been developed to a stage where synthetic schemes are available for generation of a large variety of organic molecules. The innovative concept of combinatorial design assumes that screening of a large and diverse library of compounds will increase the probability of finding an active analogue among the compounds tested. Since the rate at which libraries are screened for activity currently constitutes a limitation to the use of combinatorial technologies, it is important to be selective about the number of compounds to be synthesized. Early experience with combinatorial chemistry indicated that chemical diversity alone did not result in a significant increase in the number of generated lead compounds. Emphasis has therefore been increasingly put on the use of computer assisted combinatorial chemical techniques. Computational methods are valuable in the design of virtual libraries of molecular models. Selection strategies based on computed physicochemical properties of the models or of a target compound are introduced to reduce the time and costs of library synthesis and screening. In addition, computational structure-based library focusing methods can be used to perform in silico screening of the activity of compounds against a target receptor by docking the ligands into the receptor model. Three case studies are discussed dealing with the design of targeted combinatorial libraries of inhibitors of HIV-1 protease, P. falciparum plasmepsin and human urokinase as potential antivirial, antimalarial and anticancer drugs. These illustrate library focusing strategies.

  19. Design and synthesis of biotin analogues reversibly binding with streptavidin.

    Science.gov (United States)

    Yamamoto, Tomohiro; Aoki, Kiyoshi; Sugiyama, Akira; Doi, Hirofumi; Kodama, Tatsuhiko; Shimizu, Yohei; Kanai, Motomu

    2015-04-01

    Two new biotin analogues, biotin carbonate 5 and biotin carbamate 6, have been synthesized. These molecules were designed to reversibly bind with streptavidin by replacing the hydrogen-bond donor NH group(s) of biotin's cyclic urea moiety with oxygen. Biotin carbonate 5 was synthesized from L-arabinose (7), which furnishes the desired stereochemistry at the 3,4-cis-dihydroxy groups, in 11% overall yield (over 10 steps). Synthesis of biotin carbamate 6 was accomplished from L-cysteine-derived chiral aldehyde 33 in 11% overall yield (over 7 steps). Surface plasmon resonance analysis of water-soluble biotin carbonate analogue 46 and biotin carbamate analogue 47 revealed that KD values of these compounds for binding to streptavidin were 6.7×10(-6)  M and 1.7×10(-10)  M, respectively. These values were remarkably greater than that of biotin (KD =10(-15)  M), and thus indicate the importance of the nitrogen atoms for the strong binding between biotin and streptavidin. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  20. High-End Computing Challenges in Aerospace Design and Engineering

    Science.gov (United States)

    Bailey, F. Ronald

    2004-01-01

    High-End Computing (HEC) has had significant impact on aerospace design and engineering and is poised to make even more in the future. In this paper we describe four aerospace design and engineering challenges: Digital Flight, Launch Simulation, Rocket Fuel System and Digital Astronaut. The paper discusses modeling capabilities needed for each challenge and presents projections of future near and far-term HEC computing requirements. NASA's HEC Project Columbia is described and programming strategies presented that are necessary to achieve high real performance.

  1. Computational Design of Batteries from Materials to Systems

    Energy Technology Data Exchange (ETDEWEB)

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

    2017-09-01

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

  2. Multi-Criteria Layout Synthesis of MEMS Devices Using Memetic Computing

    DEFF Research Database (Denmark)

    Tutum, Cem Celal; Fan, Zhun

    2011-01-01

    This paper introduces a multi-objective optimization approach for layout synthesis of MEMS components. A case study of layout synthesis of a comb-driven micro-resonator shows that the approach proposed in this paper can lead to design results accommodating two design objectives, i.e. simultaneous...... sorting genetic algorithm (NSGA-II), has been applied to find multiple trade-off solutions followed by a gradient-based local search, i.e. sequential quadratic programming (SQP), to improve the convergence of the obtained Pareto-optimal front. In order to reduce the number of function evaluations...

  3. 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...

  4. 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.

  5. 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...

  6. 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.

  7. Design an optimal controller for nuclear reactor using a digital computer

    International Nuclear Information System (INIS)

    Saleh, F.M.A.

    1986-01-01

    An attempt is carried out to design an optimal controller, for a model nuclear reactor at one hand, and a model nuclear power plant at another hand using a digital computer. The design philosophy adopted was to specify the system dynamics in terms of a desired system transfer function, and realizing the design synthesis through state-variable feedback technique, thus ensuring both stability and optimization in the state space sense. The control design was also tested by carrying out digital simulation transient response runs (step, ramp, impulse, etc.) and agreement between the predicted desirable response and actual response of the overall design was achieved. Furthermore the performance of the controller is verified against a reference non-linear model for purposes of assessing the accuracy of the linearized approximation model. The results show that state-variable feedback policy can rank as an effective optimal technique for designing control algorithm for an on-line computer of a nuclear power plant. 41 figs. 43 refs

  8. Computer aided hydraulic design of axial flow pump impeller

    International Nuclear Information System (INIS)

    Sreedhar, B.K.; Rao, A.S.L.K.; Kumaraswamy, S.

    1994-01-01

    Pumps are the heart of any power plant and hence their design requires great attention. Computers with their potential for rapid computation can be successfully employed in the design and manufacture of these machines. The paper discusses a program developed for the hydraulic design of axial flow pump impeller. The program, written in FORTRAN 77, is interactive and performs the functions of design calculation, drafting and generation of numerical data for blade manufacture. The drafting function, which makes use of the software ACAD, is carried out automatically by means of suitable interface programs. In addition data for blade manufacture is also generated in either the x-y-z or r-θ-z system. (author). 4 refs., 3 figs

  9. 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.

  10. Design of convergent pierce electron gun of accelerator for radiation sterilization by the method of synthesis

    International Nuclear Information System (INIS)

    Kong Xiaoxiao; Li Quanfeng

    2003-01-01

    A synthesis technique for the preliminary design of convergent Pierce electron guns is introduced briefly which has a series of advantages over the traditional methods. A thermal cathode electron gun used in the accelerator for radiation sterilization with the synthesis method is redesigned, and the validity of this method is proved. Based on the preliminary design parameters given by the synthesis method, a simulating calculation program, EGUN, was used in the numerical figure design of the focusing electrode and the anode. The final results can meet the engineering requirement as the current being 1A, the normalized emittance being less than 4 mm·mrad, and the final current density showing uniformity

  11. 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.

  12. Synthesis of new Schiff bases as materials for the design of ...

    African Journals Online (AJOL)

    Synthesis of new Schiff bases as materials for the design of photovoltaics cells. ... We describe the synthesis of new organic Schiff bases chromophores 5 containing a rhodanine-3- acetic as electron accepteur moiety. Imines 3 were obtained by a condensation reaction from a lead molecule, the aminothiazolinethione 1 with ...

  13. Integration of thermodynamic insights and MINLP optimisation for the synthesis, design and analysis of process flowsheets

    DEFF Research Database (Denmark)

    Hostrup, Martin; Gani, Rafiqul; Kravanja, Zdravko

    1999-01-01

    This paper presents an integrated approach to the solution of process synthesis, design and analysis problems. Integration is achieved by combining two different techniques, synthesis based on thermodynamic insights and structural optimization together with a simulation engine and a properties pr...

  14. Computer-Aided Test Flow in Core-Based Design

    OpenAIRE

    Zivkovic, V.; Tangelder, R.J.W.T.; Kerkhoff, Hans G.

    2000-01-01

    This paper copes with the test-pattern generation and fault coverage determination in the core based design. The basic core-test strategy that one has to apply in the core-based design is stated in this work. A Computer-Aided Test (CAT) flow is proposed resulting in accurate fault coverage of embedded cores. The CAT now is applied to a few cores within the Philips Core Test Pilot IC project

  15. 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.

  16. Finite-Element Model-Based Design Synthesis of Axial Flux PMBLDC Motors

    DEFF Research Database (Denmark)

    Fasil, Muhammed; Mijatovic, Nenad; Jensen, Bogi Bech

    2016-01-01

    of a unique solution. The designer can later select a design, based on comparing parameters of the designs, which are critical to the application that the motor will be used. The presented approach makes it easier to define constraints for a design synthesis problem. A detailed description of the setting up...

  17. Numerical methods design, analysis, and computer implementation of algorithms

    CERN Document Server

    Greenbaum, Anne

    2012-01-01

    Numerical Methods provides a clear and concise exploration of standard numerical analysis topics, as well as nontraditional ones, including mathematical modeling, Monte Carlo methods, Markov chains, and fractals. Filled with appealing examples that will motivate students, the textbook considers modern application areas, such as information retrieval and animation, and classical topics from physics and engineering. Exercises use MATLAB and promote understanding of computational results. The book gives instructors the flexibility to emphasize different aspects--design, analysis, or computer implementation--of numerical algorithms, depending on the background and interests of students. Designed for upper-division undergraduates in mathematics or computer science classes, the textbook assumes that students have prior knowledge of linear algebra and calculus, although these topics are reviewed in the text. Short discussions of the history of numerical methods are interspersed throughout the chapters. The book a...

  18. Design for scalability in 3D computer graphics architectures

    DEFF Research Database (Denmark)

    Holten-Lund, Hans Erik

    2002-01-01

    This thesis describes useful methods and techniques for designing scalable hybrid parallel rendering architectures for 3D computer graphics. Various techniques for utilizing parallelism in a pipelines system are analyzed. During the Ph.D study a prototype 3D graphics architecture named Hybris has...

  19. Computer methods in designing tourist equipment for people with disabilities

    Science.gov (United States)

    Zuzda, Jolanta GraŻyna; Borkowski, Piotr; Popławska, Justyna; Latosiewicz, Robert; Moska, Eleonora

    2017-11-01

    Modern technologies enable disabled people to enjoy physical activity every day. Many new structures are matched individually and created for people who fancy active tourism, giving them wider opportunities for active pastime. The process of creating this type of devices in every stage, from initial design through assessment to validation, is assisted by various types of computer support software.

  20. On Computational Fluid Dynamics Tools in Architectural Design

    DEFF Research Database (Denmark)

    Kirkegaard, Poul Henning; Hougaard, Mads; Stærdahl, Jesper Winther

    engineering computational fluid dynamics (CFD) simulation program ANSYS CFX and a CFD based representative program RealFlow are investigated. These two programs represent two types of CFD based tools available for use during phases of an architectural design process. However, as outlined in two case studies...

  1. SIAM Conference on Geometric Design and Computing. Final Technical Report

    Energy Technology Data Exchange (ETDEWEB)

    None

    2002-03-11

    The SIAM Conference on Geometric Design and Computing attracted 164 domestic and international researchers, from academia, industry, and government. It provided a stimulating forum in which to learn about the latest developments, to discuss exciting new research directions, and to forge stronger ties between theory and applications. Final Report

  2. 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)…

  3. Computational approaches in the design of synthetic receptors - A review.

    Science.gov (United States)

    Cowen, Todd; Karim, Kal; Piletsky, Sergey

    2016-09-14

    The rational design of molecularly imprinted polymers (MIPs) has been a major contributor to their reputation as "plastic antibodies" - high affinity robust synthetic receptors which can be optimally designed, and produced for a much reduced cost than their biological equivalents. Computational design has become a routine procedure in the production of MIPs, and has led to major advances in functional monomer screening, selection of cross-linker and solvent, optimisation of monomer(s)-template ratio and selectivity analysis. In this review the various computational methods will be discussed with reference to all the published relevant literature since the end of 2013, with each article described by the target molecule, the computational approach applied (whether molecular mechanics/molecular dynamics, semi-empirical quantum mechanics, ab initio quantum mechanics (Hartree-Fock, Møller-Plesset, etc.) or DFT) and the purpose for which they were used. Detailed analysis is given to novel techniques including analysis of polymer binding sites, the use of novel screening programs and simulations of MIP polymerisation reaction. The further advances in molecular modelling and computational design of synthetic receptors in particular will have serious impact on the future of nanotechnology and biotechnology, permitting the further translation of MIPs into the realms of analytics and medical technology. Copyright © 2016 Elsevier B.V. All rights reserved.

  4. Designing Pervasive Computing Technology - In a Nomadic Work Perspective

    DEFF Research Database (Denmark)

    Kristensen, Jannie Friis

    2002-01-01

    In my thesis work I am investigating how the design of pervasive/ubiquitous computing technology, relate to the flexible and individual work practice of nomadic workers. Through empirical studies and with an experimental systems development approach, the work is focused on: a) Supporting...

  5. The ZAP Project: Designing Interactive Computer Tools for Learning Psychology

    Science.gov (United States)

    Hulshof, Casper; Eysink, Tessa; de Jong, Ton

    2006-01-01

    In the ZAP project, a set of interactive computer programs called "ZAPs" was developed. The programs were designed in such a way that first-year students experience psychological phenomena in a vivid and self-explanatory way. Students can either take the role of participant in a psychological experiment, they can experience phenomena themselves,…

  6. GRAPHIC, time-sharing magnet design computer programs at Argonne

    International Nuclear Information System (INIS)

    Lari, R.J.

    1974-01-01

    This paper describes three magnet design computer programs in use at the Zero Gradient Synchrotron of Argonne National Laboratory. These programs are used in the time sharing mode in conjunction with a Tektronix model 4012 graphic display terminal. The first program in called TRIM, the second MAGNET, and the third GFUN. (U.S.)

  7. Computer-Aided Test Flow in Core-Based Design

    NARCIS (Netherlands)

    Zivkovic, V.; Tangelder, R.J.W.T.; Kerkhoff, Hans G.

    2000-01-01

    This paper copes with the efficient test-pattern generation in a core-based design. A consistent Computer-Aided Test (CAT) flow is proposed based on the required core-test strategy. It generates a test-pattern set for the embedded cores with high fault coverage and low DfT area overhead. The CAT

  8. Designing English for Specific Purposes Course for Computer Science Students

    Science.gov (United States)

    Irshad, Isra; Anwar, Behzad

    2018-01-01

    The aim of this study was to design English for Academic Purposes (EAP) course for University students enrolled in the Computer Science Department. For this purpose, academic English language needs of the students were analyzed by using a 5 point Likert scale questionnaire. Additionally, interviews were also conducted with four faculty members of…

  9. Conceptual design of pipe whip restraints using interactive computer analysis

    International Nuclear Information System (INIS)

    Rigamonti, G.; Dainora, J.

    1975-01-01

    Protection against pipe break effects necessitates a complex interaction between failure mode analysis, piping layout, and structural design. Many iterations are required to finalize structural designs and equipment arrangements. The magnitude of the pipe break loads transmitted by the pipe whip restraints to structural embedments precludes the application of conservative design margins. A simplified analytical formulation of the nonlinear dynamic problems associated with pipe whip has been developed and applied using interactive computer analysis techniques. In the dynamic analysis, the restraint and the associated portion of the piping system, are modeled using the finite element lumped mass approach to properly reflect the dynamic characteristics of the piping/restraint system. The analysis is performed as a series of piecewise linear increments. Each of these linear increments is terminated by either formation of plastic conditions or closing/opening of gaps. The stiffness matrix is modified to reflect the changed stiffness characteristics of the system and re-started using the previous boundary conditions. The formation of yield hinges are related to the plastic moment of the section and unloading paths are automatically considered. The conceptual design of the piping/restraint system is performed using interactive computer analysis. The application of the simplified analytical approach with interactive computer analysis results in an order of magnitude reduction in engineering time and computer cost. (Auth.)

  10. Computer Forensics for Graduate Accountants: A Motivational Curriculum Design Approach

    Directory of Open Access Journals (Sweden)

    Grover Kearns

    2010-06-01

    Full Text Available Computer forensics involves the investigation of digital sources to acquire evidence that can be used in a court of law. It can also be used to identify and respond to threats to hosts and systems. Accountants use computer forensics to investigate computer crime or misuse, theft of trade secrets, theft of or destruction of intellectual property, and fraud. Education of accountants to use forensic tools is a goal of the AICPA (American Institute of Certified Public Accountants. Accounting students, however, may not view information technology as vital to their career paths and need motivation to acquire forensic knowledge and skills. This paper presents a curriculum design methodology for teaching graduate accounting students computer forensics. The methodology is tested using perceptions of the students about the success of the methodology and their acquisition of forensics knowledge and skills. An important component of the pedagogical approach is the use of an annotated list of over 50 forensic web-based tools.

  11. Design requirements for ubiquitous computing environments for healthcare professionals.

    Science.gov (United States)

    Bång, Magnus; Larsson, Anders; Eriksson, Henrik

    2004-01-01

    Ubiquitous computing environments can support clinical administrative routines in new ways. The aim of such computing approaches is to enhance routine physical work, thus it is important to identify specific design requirements. We studied healthcare professionals in an emergency room and developed the computer-augmented environment NOSTOS to support teamwork in that setting. NOSTOS uses digital pens and paper-based media as the primary input interface for data capture and as a means of controlling the system. NOSTOS also includes a digital desk, walk-up displays, and sensor technology that allow the system to track documents and activities in the workplace. We propose a set of requirements and discuss the value of tangible user interfaces for healthcare personnel. Our results suggest that the key requirements are flexibility in terms of system usage and seamless integration between digital and physical components. We also discuss how ubiquitous computing approaches like NOSTOS can be beneficial in the medical workplace.

  12. Design of magnetic coordination complexes for quantum computing.

    Science.gov (United States)

    Aromí, Guillem; Aguilà, David; Gamez, Patrick; Luis, Fernando; Roubeau, Olivier

    2012-01-21

    A very exciting prospect in coordination chemistry is to manipulate spins within magnetic complexes for the realization of quantum logic operations. An introduction to the requirements for a paramagnetic molecule to act as a 2-qubit quantum gate is provided in this tutorial review. We propose synthetic methods aimed at accessing such type of functional molecules, based on ligand design and inorganic synthesis. Two strategies are presented: (i) the first consists in targeting molecules containing a pair of well-defined and weakly coupled paramagnetic metal aggregates, each acting as a carrier of one potential qubit, (ii) the second is the design of dinuclear complexes of anisotropic metal ions, exhibiting dissimilar environments and feeble magnetic coupling. The first systems obtained from this synthetic program are presented here and their properties are discussed.

  13. Design and synthesis of multidentate ligands via metal promoted C ...

    Indian Academy of Sciences (India)

    Unknown

    and can be controlled by the proper selection of the mediator complex. The two ... are important as these provide facile synthesis of many novel molecules that are ..... and the Council of Scientific and Industrial Research, New Delhi is gratefully.

  14. Synthetic tetracycline-inducible regulatory networks: computer-aided design of dynamic phenotypes

    Directory of Open Access Journals (Sweden)

    Kaznessis Yiannis N

    2007-01-01

    Full Text Available Abstract Background Tightly regulated gene networks, precisely controlling the expression of protein molecules, have received considerable interest by the biomedical community due to their promising applications. Among the most well studied inducible transcription systems are the tetracycline regulatory expression systems based on the tetracycline resistance operon of Escherichia coli, Tet-Off (tTA and Tet-On (rtTA. Despite their initial success and improved designs, limitations still persist, such as low inducer sensitivity. Instead of looking at these networks statically, and simply changing or mutating the promoter and operator regions with trial and error, a systematic investigation of the dynamic behavior of the network can result in rational design of regulatory gene expression systems. Sophisticated algorithms can accurately capture the dynamical behavior of gene networks. With computer aided design, we aim to improve the synthesis of regulatory networks and propose new designs that enable tighter control of expression. Results In this paper we engineer novel networks by recombining existing genes or part of genes. We synthesize four novel regulatory networks based on the Tet-Off and Tet-On systems. We model all the known individual biomolecular interactions involved in transcription, translation, regulation and induction. With multiple time-scale stochastic-discrete and stochastic-continuous models we accurately capture the transient and steady state dynamics of these networks. Important biomolecular interactions are identified and the strength of the interactions engineered to satisfy design criteria. A set of clear design rules is developed and appropriate mutants of regulatory proteins and operator sites are proposed. Conclusion The complexity of biomolecular interactions is accurately captured through computer simulations. Computer simulations allow us to look into the molecular level, portray the dynamic behavior of gene regulatory

  15. 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...

  16. Integrating aerodynamic surface modeling for computational fluid dynamics with computer aided structural analysis, design, and manufacturing

    Science.gov (United States)

    Thorp, Scott A.

    1992-01-01

    This presentation will discuss the development of a NASA Geometry Exchange Specification for transferring aerodynamic surface geometry between LeRC systems and grid generation software used for computational fluid dynamics research. The proposed specification is based on a subset of the Initial Graphics Exchange Specification (IGES). The presentation will include discussion of how the NASA-IGES standard will accommodate improved computer aided design inspection methods and reverse engineering techniques currently being developed. The presentation is in viewgraph format.

  17. Technology computer aided design simulation for VLSI MOSFET

    CERN Document Server

    Sarkar, Chandan Kumar

    2013-01-01

    Responding to recent developments and a growing VLSI circuit manufacturing market, Technology Computer Aided Design: Simulation for VLSI MOSFET examines advanced MOSFET processes and devices through TCAD numerical simulations. The book provides a balanced summary of TCAD and MOSFET basic concepts, equations, physics, and new technologies related to TCAD and MOSFET. A firm grasp of these concepts allows for the design of better models, thus streamlining the design process, saving time and money. This book places emphasis on the importance of modeling and simulations of VLSI MOS transistors and

  18. Establishment of computer code system for nuclear reactor design - analysis

    International Nuclear Information System (INIS)

    Subki, I.R.; Santoso, B.; Syaukat, A.; Lee, S.M.

    1996-01-01

    Establishment of computer code system for nuclear reactor design analysis is given in this paper. This establishment is an effort to provide the capability in running various codes from nuclear data to reactor design and promote the capability for nuclear reactor design analysis particularly from neutronics and safety points. This establishment is also an effort to enhance the coordination of nuclear codes application and development existing in various research centre in Indonesia. Very prospective results have been obtained with the help of IAEA technical assistance. (author). 6 refs, 1 fig., 1 tab

  19. Synthesis, Preliminary Bioevaluation and Computational Analysis of Caffeic Acid Analogues

    Directory of Open Access Journals (Sweden)

    Zhiqian Liu

    2014-05-01

    Full Text Available A series of caffeic acid amides were designed, synthesized and evaluated for anti-inflammatory activity. Most of them exhibited promising anti-inflammatory activity against nitric oxide (NO generation in murine macrophage RAW264.7 cells. A 3D pharmacophore model was created based on the biological results for further structural optimization. Moreover, predication of the potential targets was also carried out by the PharmMapper server. These amide analogues represent a promising class of anti-inflammatory scaffold for further exploration and target identification.

  20. 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.

  1. 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 TaZr2.75O8 and confirmed it’s hot corrosion performance.

  2. Final Report on XStack: Software Synthesis for High Productivity ExaScale Computing

    Energy Technology Data Exchange (ETDEWEB)

    Solar-Lezama, Armando [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Computer Science and Artificial Intelligence Lab.

    2016-07-12

    The goal of the project was to develop a programming model that would significantly improve productivity in the high-performance computing domain by bringing together three components: a) Automated equivalence checking, b) Sketch-based program synthesis, and c) Autotuning. The report provides an executive summary of the research accomplished through this project. At the end of the report is appended a paper that describes in more detail the key technical accomplishments from this project, and which was published in SC 2014.

  3. Fischer-Tropsch Synthesis on Multicomponent Catalysts: What Can We Learn from Computer Simulations?

    OpenAIRE

    Fajin, Jose L. C.; Cordeiro, M. Natalia D. S.; Gomes, Jose R. B.

    2015-01-01

    In this concise review paper, we will address recent studies based on the generalized-gradient approximation (GGA) of the density functional theory (DFT) and on the periodic slab approach devoted to the understanding of the Fischer-Tropsch synthesis process on transition metal catalysts. As it will be seen, this computational combination arises as a very adequate strategy for the study of the reaction mechanisms on transition metal surfaces under well-controlled conditions and allows separati...

  4. Low Power Design with High-Level Power Estimation and Power-Aware Synthesis

    CERN Document Server

    Ahuja, Sumit; Shukla, Sandeep Kumar

    2012-01-01

    Low-power ASIC/FPGA based designs are important due to the need for extended battery life, reduced form factor, and lower packaging and cooling costs for electronic devices. These products require fast turnaround time because of the increasing demand for handheld electronic devices such as cell-phones, PDAs and high performance machines for data centers. To achieve short time to market, design flows must facilitate a much shortened time-to-product requirement. High-level modeling, architectural exploration and direct synthesis of design from high level description enable this design process. This book presents novel research techniques, algorithms,methodologies and experimental results for high level power estimation and power aware high-level synthesis. Readers will learn to apply such techniques to enable design flows resulting in shorter time to market and successful low power ASIC/FPGA design. Integrates power estimation and reduction for high level synthesis, with low-power, high-level design; Shows spec...

  5. [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.

  6. An integrated knowledge-based framework for synthesis and design of enterprise-wide processing networks

    DEFF Research Database (Denmark)

    Sin, Gürkan

    material, product portfolio and process technology selection for a given market scenario, their sustainability metrics and risk of investment under market uncertainties enabling risk-aware decision making. The framework is highlighted with successful applications for soybean oil processing (food technology......, the synthesis and design of processing networks is a complex and multidisciplinary problem, which involves many strategic and tactical decisions at business (considering financial criteria, market competition, supply chain network, etc) and engineering levels (considering synthesis, design and optimization...

  7. Computer-guided total synthesis of natural products: Recent examples and future perspectives

    Energy Technology Data Exchange (ETDEWEB)

    Della-Felice, Franco; Pilli, Ronaldo A. [Universidade Estadual de Campinas (UNICAMP), SP (Brazil). Instituto de Química; Sarotti, Ariel M., E-mail: pilli@iqm.unicamp.br, E-mail: sarotti@iquir-conicet.gov.ar [Instituto de Química, Universidad Nacional de Rosario-CONICET (Argentina)

    2018-05-01

    Quantum chemical calculations of nuclear magnetic resonance (NMR) shifts and coupling constants have been extensively employed in recent years mainly to facilitate structural elucidation of organic molecules. When the results of such calculations are used to determine the most likely structure of a natural product in advance, guiding the subsequent synthetic work, the term 'computer-guided synthesis' could be coined. This review article describes the most relevant examples from recent literature, highlighting the scope and limitations of this merged computational/experimental approach as well. (author)

  8. Features of the Synthesis of Performance Security Information in Computer Systems

    Directory of Open Access Journals (Sweden)

    V. K. Dzhogan

    2011-12-01

    Full Text Available Synthesis of a scorecard is a gradual process of composition, since the set of elements that reflect the original, systematized their condition, and, through a series of intermediates, linking them in a single bound to the structure ends with one element that reflects the purpose of the system. The hierarchical structure of the system performance of information security in computer systems is a structure with regard to “one to many”. The article reflects the extent of information security tools capabilities influence at the security of information resources of computer systems (from indirect — Class 1, to direct — Class 4.

  9. Computer-guided total synthesis of natural products: Recent examples and future perspectives

    International Nuclear Information System (INIS)

    Della-Felice, Franco; Pilli, Ronaldo A.

    2018-01-01

    Quantum chemical calculations of nuclear magnetic resonance (NMR) shifts and coupling constants have been extensively employed in recent years mainly to facilitate structural elucidation of organic molecules. When the results of such calculations are used to determine the most likely structure of a natural product in advance, guiding the subsequent synthetic work, the term 'computer-guided synthesis' could be coined. This review article describes the most relevant examples from recent literature, highlighting the scope and limitations of this merged computational/experimental approach as well. (author)

  10. Computer aided design of nickel-base superalloys

    International Nuclear Information System (INIS)

    Lawrence, P.J.

    1988-01-01

    This paper describes a computer aided design process for Ni-base superalloys developed and employed at ASEA Brown Boveri. The technique involves a series of modules each of which predicts a particular property of a hypothetical new composition. In the first stage of the development of this design techniques modules were produced to predict phase stability, using PHACOMP, and high temperature creep strength and hot corrosion resistance, using multiple linear regression equations derived from the data in the literature. Alloys designed using these technique are also discussed and, in particular, shortcomings of the design process are highlighted. This information was then used to produce a revamped design methodology involving extra modules, including prediction of an alloy's gamma-prime content. (orig.)

  11. Reducing constraints on quantum computer design by encoded selective recoupling

    International Nuclear Information System (INIS)

    Lidar, D.A.; Wu, L.-A.

    2002-01-01

    The requirement of performing both single-qubit and two-qubit operations in the implementation of universal quantum logic often leads to very demanding constraints on quantum computer design. We show here how to eliminate the need for single-qubit operations in a large subset of quantum computer proposals: those governed by isotropic and XXZ , XY -type anisotropic exchange interactions. Our method employs an encoding of one logical qubit into two physical qubits, while logic operations are performed using an analogue of the NMR selective recoupling method

  12. Reactor protection system design using micro-computers

    International Nuclear Information System (INIS)

    Fairbrother, D.B.

    1976-01-01

    Reactor protection systems for nuclear power plants have traditionally been built using analog hardware. This hardware works quite well for single parameter trip functions; however, optimum protection against DNBR and KW/ft limits requires more complex trip functions than can easily be handled with analog hardware. For this reason, Babcock and Wilcox has introduced a Reactor Protection System, called the RPS-II, that utilizes a micro-computer to handle the more complex trip functions. The paper describes the design of the RPS-II and the operation of the micro-computer within the Reactor Protection System

  13. Reactor protection system design using micro-computers

    International Nuclear Information System (INIS)

    Fairbrother, D.B.

    1977-01-01

    Reactor Protection Systems for Nuclear Power Plants have traditionally been built using analog hardware. This hardware works quite well for single parameter trip functions; however, optimum protection against DNBR and KW/ft limits requires more complex trip functions than can easily be handled with analog hardware. For this reason, Babcock and Wilcox has introduced a Reactor Protection System, called the RPS-II, that utilizes a micro-computer to handle the more complex trip functions. This paper describes the design of the RPS-II and the operation of the micro-computer within the Reactor Protection System

  14. An Interactive Computer-Based Circulation System: Design and Development

    Directory of Open Access Journals (Sweden)

    James S. Aagaard

    1972-03-01

    Full Text Available An on-line computer-based circulation control system has been installed at the Northwestern University library. Features of the system include self-service book charge, remote terminal inquiry and update, and automatic production of notices for call-ins and books available. Fine notices are also prepared daily and overdue notices weekly. Important considerations in the design of the system were to minimize costs of operation and to include technical services functions eventually. The system operates on a relatively small computer in a multiprogrammed mode.

  15. Remarkable Computing - the Challenge of Designing for the Home

    DEFF Research Database (Denmark)

    Petersen, Marianne Graves

    2004-01-01

    The vision of ubiquitous computing is floating into the domain of the household, despite arguments that lessons from design of workplace artefacts cannot be blindly transferred into the domain of the household. This paper discusses why the ideal of unremarkable or ubiquitous computing is too narrow...... with respect to the household. It points out how understanding technology use, is a matter of looking into the process of use and on how the specific context of the home, in several ways, call for technology to be remarkable rather than unremarkable....

  16. "Intelligent" design of molecular materials: Understanding the concepts of design in supramolecular synthesis of network solids

    Science.gov (United States)

    Moulton, Brian D.

    This work endeavors to delineate modern paradigms for crystal engineering, i.e. the design and supramolecular synthesis of functional molecular materials. Paradigms predicated on an understanding of the geometry of polygons and polyhedra are developed. The primary focus is on structural determination by single crystal X-ray crystallography, structural interpretation using a suite of graphical visualization and molecular modeling software, and on the importance of proper graphical representation in the presentation and explanation of crystal structures. A detailed analysis of a selected series of crystal structures is presented. The reduction of these molecular networks to schematic representations that illustrate their fundamental connectivity facilitates the understanding of otherwise complex supramolecular solids. Circuit symbols and Schlafli notation are used to describe the network topologies, which enables networks of different composition and metrics to be easily compared. This reveals that molecular orientations in the crystals and networks are commensurate with networks that can be derived from spherical close packed lattices. The development of a logical design strategy for a new class of materials based on our understanding of the chemical composition and topology of these networks is described. The synthesis and crystal structure of a series of new materials generated by exploitation of this design strategy is presented, in addition to a detailed analysis of the topology of these materials and their relationship to a 'parent' structure. In summary, this dissertation demonstrates that molecular polygons can self-assemble at their vertexes to produce molecular architectures and crystal structures that are consistent with long established geometric dogma. The design strategy represents a potentially broad ranging approach to the design of nanoporous structures from a wide range of chemical components that are based on molecular shape rather than chemical

  17. Predictive modelling-based design and experiments for synthesis and spinning of bioinspired silk fibres

    Science.gov (United States)

    Gronau, Greta; Jacobsen, Matthew M.; Huang, Wenwen; Rizzo, Daniel J.; Li, David; Staii, Cristian; Pugno, Nicola M.; Wong, Joyce Y.; Kaplan, David L.; Buehler, Markus J.

    2016-01-01

    Scalable computational modelling tools are required to guide the rational design of complex hierarchical materials with predictable functions. Here, we utilize mesoscopic modelling, integrated with genetic block copolymer synthesis and bioinspired spinning process, to demonstrate de novo materials design that incorporates chemistry, processing and material characterization. We find that intermediate hydrophobic/hydrophilic block ratios observed in natural spider silks and longer chain lengths lead to outstanding silk fibre formation. This design by nature is based on the optimal combination of protein solubility, self-assembled aggregate size and polymer network topology. The original homogeneous network structure becomes heterogeneous after spinning, enhancing the anisotropic network connectivity along the shear flow direction. Extending beyond the classical polymer theory, with insights from the percolation network model, we illustrate the direct proportionality between network conductance and fibre Young's modulus. This integrated approach provides a general path towards de novo functional network materials with enhanced mechanical properties and beyond (optical, electrical or thermal) as we have experimentally verified. PMID:26017575

  18. Predictive modelling-based design and experiments for synthesis and spinning of bioinspired silk fibres.

    Science.gov (United States)

    Lin, Shangchao; Ryu, Seunghwa; Tokareva, Olena; Gronau, Greta; Jacobsen, Matthew M; Huang, Wenwen; Rizzo, Daniel J; Li, David; Staii, Cristian; Pugno, Nicola M; Wong, Joyce Y; Kaplan, David L; Buehler, Markus J

    2015-05-28

    Scalable computational modelling tools are required to guide the rational design of complex hierarchical materials with predictable functions. Here, we utilize mesoscopic modelling, integrated with genetic block copolymer synthesis and bioinspired spinning process, to demonstrate de novo materials design that incorporates chemistry, processing and material characterization. We find that intermediate hydrophobic/hydrophilic block ratios observed in natural spider silks and longer chain lengths lead to outstanding silk fibre formation. This design by nature is based on the optimal combination of protein solubility, self-assembled aggregate size and polymer network topology. The original homogeneous network structure becomes heterogeneous after spinning, enhancing the anisotropic network connectivity along the shear flow direction. Extending beyond the classical polymer theory, with insights from the percolation network model, we illustrate the direct proportionality between network conductance and fibre Young's modulus. This integrated approach provides a general path towards de novo functional network materials with enhanced mechanical properties and beyond (optical, electrical or thermal) as we have experimentally verified.

  19. Computational smart polymer design based on elastin protein mutability.

    Science.gov (United States)

    Tarakanova, Anna; Huang, Wenwen; Weiss, Anthony S; Kaplan, David L; Buehler, Markus J

    2017-05-01

    Soluble elastin-like peptides (ELPs) can be engineered into a range of physical forms, from hydrogels and scaffolds to fibers and artificial tissues, finding numerous applications in medicine and engineering as "smart polymers". Elastin-like peptides are attractive candidates as a platform for novel biomaterial design because they exhibit a highly tunable response spectrum, with reversible phase transition capabilities. Here, we report the design of the first virtual library of elastin-like protein models using methods for enhanced sampling to study the effect of peptide chemistry, chain length, and salt concentration on the structural transitions of ELPs, exposing associated molecular mechanisms. We describe the behavior of the local molecular structure under increasing temperatures and the effect of peptide interactions with nearest hydration shell water molecules on peptide mobility and propensity to exhibit structural transitions. Shifts in the magnitude of structural transitions at the single-molecule scale are explained from the perspective of peptide-ion-water interactions in a library of four unique elastin-like peptide systems. Predictions of structural transitions are subsequently validated in experiment. This library is a valuable resource for recombinant protein design and synthesis as it elucidates mechanisms at the single-molecule level, paving a feedback path between simulation and experiment for smart material designs, with applications in biomedicine and diagnostic devices. Copyright © 2017. Published by Elsevier Ltd.

  20. 5th International Conference on Design Computing and Cognition

    CERN Document Server

    2014-01-01

    Design thinking, the label given to the acts of designing, has become a paradigmatic view that has transcended the discipline of design and is now widely used in business and elsewhere. As a consequence there is an increasing interest in design research. This is because of the realization that design is part of the wealth creation of a nation and needs to be better understood and taught. The continuing globalization of industry and trade has required nations to re-examine where their core contributions lie if not in production efficiency. Design is a precursor to manufacturing for physical objects and is the precursor to implementation for virtual objects. At the same time, the need for sustainable development requires the design of new products and processes, which feeds a movement towards design innovations and inventions. The papers in this volume are from the Fifth International Conference on Design Computing and Cognition (DCC’12) held at Texas A & M University, USA. They represent the state-of-th...

  1. Enhancing Human-Computer Interaction Design Education: Teaching Affordance Design for Emerging Mobile Devices

    Science.gov (United States)

    Faiola, Anthony; Matei, Sorin Adam

    2010-01-01

    The evolution of human-computer interaction design (HCID) over the last 20 years suggests that there is a growing need for educational scholars to consider new and more applicable theoretical models of interactive product design. The authors suggest that such paradigms would call for an approach that would equip HCID students with a better…

  2. Balancing Expression and Structure in Game Design: Developing Computational Participation Using Studio-Based Design Pedagogy

    Science.gov (United States)

    DeVane, Ben; Steward, Cody; Tran, Kelly M.

    2016-01-01

    This article reports on a project that used a game-creation tool to introduce middle-school students ages 10 to 13 to problem-solving strategies similar to those in computer science through the lens of studio-based design arts. Drawing on historic paradigms in design pedagogy and contemporary educational approaches in the digital arts to teach…

  3. Achieving More Sustainable Designs through a Process Synthesis-Intensification Framework

    DEFF Research Database (Denmark)

    Babi, Deenesh Kavi; Woodley, John; Gani, Rafiqul

    2014-01-01

    More sustainable process designs refer to design alternatives that correspond to lowervalues of a set of targeted performance criteria. In this paper, a multi-level frameworkfor process synthesis-intensification that leads to more sustainable process designs ispresented. At the highest level of a...

  4. Design experiment for Topo synthesis by using two process

    International Nuclear Information System (INIS)

    Meddour, L.; Loulou, M.; Megherbi, M.

    1997-02-01

    The main objectif of this work is the optimization of an organophosphorus compound synthesis. In this context, We have realized TO PO synthesis by means of two process: one based on POCL3, and the other on P CL3. To make in evidence the effects of three parameters (temperature, time and molar ratio from reactifs) it is necessary to carry eight experiences '23' factorial based on all the possible combinaisons of the minimum an d maximum values for the considerated parameters in their respectives variation ran ges

  5. Design and synthesis of mixed oxides nanoparticles for biofuel applications

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Senniang [Iowa State Univ., Ames, IA (United States)

    2010-05-15

    The work in this dissertation presents the synthesis of two mixed metal oxides for biofuel applications and NMR characterization of silica materials. In the chapter 2, high catalytic efficiency of calcium silicate is synthesized for transesterfication of soybean oil to biodisels. Chapter 3 describes the synthesis of a new Rh based catalyst on mesoporous manganese oxides. The new catalyst is found to have higher activity and selectivity towards ethanol. Chapter 4 demonstrates the applications of solid-state Si NMR in the silica materials.

  6. Computational methods in metabolic engineering for strain design.

    Science.gov (United States)

    Long, Matthew R; Ong, Wai Kit; Reed, Jennifer L

    2015-08-01

    Metabolic engineering uses genetic approaches to control microbial metabolism to produce desired compounds. Computational tools can identify new biological routes to chemicals and the changes needed in host metabolism to improve chemical production. Recent computational efforts have focused on exploring what compounds can be made biologically using native, heterologous, and/or enzymes with broad specificity. Additionally, computational methods have been developed to suggest different types of genetic modifications (e.g. gene deletion/addition or up/down regulation), as well as suggest strategies meeting different criteria (e.g. high yield, high productivity, or substrate co-utilization). Strategies to improve the runtime performances have also been developed, which allow for more complex metabolic engineering strategies to be identified. Future incorporation of kinetic considerations will further improve strain design algorithms. Copyright © 2015 Elsevier Ltd. All rights reserved.

  7. 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.

  8. 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.

  9. Soft computing in design and manufacturing of advanced materials

    Science.gov (United States)

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

    1993-01-01

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

  10. Computational Methods for Modeling Aptamers and Designing Riboswitches

    Directory of Open Access Journals (Sweden)

    Sha Gong

    2017-11-01

    Full Text Available Riboswitches, which are located within certain noncoding RNA region perform functions as genetic “switches”, regulating when and where genes are expressed in response to certain ligands. Understanding the numerous functions of riboswitches requires computation models to predict structures and structural changes of the aptamer domains. Although aptamers often form a complex structure, computational approaches, such as RNAComposer and Rosetta, have already been applied to model the tertiary (three-dimensional (3D structure for several aptamers. As structural changes in aptamers must be achieved within the certain time window for effective regulation, kinetics is another key point for understanding aptamer function in riboswitch-mediated gene regulation. The coarse-grained self-organized polymer (SOP model using Langevin dynamics simulation has been successfully developed to investigate folding kinetics of aptamers, while their co-transcriptional folding kinetics can be modeled by the helix-based computational method and BarMap approach. Based on the known aptamers, the web server Riboswitch Calculator and other theoretical methods provide a new tool to design synthetic riboswitches. This review will represent an overview of these computational methods for modeling structure and kinetics of riboswitch aptamers and for designing riboswitches.

  11. Semiconductor-inspired design principles for superconducting quantum computing.

    Science.gov (United States)

    Shim, Yun-Pil; Tahan, Charles

    2016-03-17

    Superconducting circuits offer tremendous design flexibility in the quantum regime culminating most recently in the demonstration of few qubit systems supposedly approaching the threshold for fault-tolerant quantum information processing. Competition in the solid-state comes from semiconductor qubits, where nature has bestowed some very useful properties which can be utilized for spin qubit-based quantum computing. Here we begin to explore how selective design principles deduced from spin-based systems could be used to advance superconducting qubit science. We take an initial step along this path proposing an encoded qubit approach realizable with state-of-the-art tunable Josephson junction qubits. Our results show that this design philosophy holds promise, enables microwave-free control, and offers a pathway to future qubit designs with new capabilities such as with higher fidelity or, perhaps, operation at higher temperature. The approach is also especially suited to qubits on the basis of variable super-semi junctions.

  12. Computer- Aided Design in Power Engineering Application of Software Tools

    CERN Document Server

    Stojkovic, Zlatan

    2012-01-01

    This textbooks demonstrates the application of software tools in solving a series of problems from the field of designing power system structures and systems. It contains four chapters: The first chapter leads the reader through all the phases necessary in the procedures of computer aided modeling and simulation. It guides through the complex problems presenting on the basis of eleven original examples. The second chapter presents  application of software tools in power system calculations of power systems equipment design. Several design example calculations are carried out using engineering standards like MATLAB, EMTP/ATP, Excel & Access, AutoCAD and Simulink. The third chapters focuses on the graphical documentation using a collection of software tools (AutoCAD, EPLAN, SIMARIS SIVACON, SIMARIS DESIGN) which enable the complete automation of the development of graphical documentation of a power systems. In the fourth chapter, the application of software tools in the project management in power systems ...

  13. Control Synthesis of Discrete-Time T-S Fuzzy Systems: Reducing the Conservatism Whilst Alleviating the Computational Burden.

    Science.gov (United States)

    Xie, Xiangpeng; Yue, Dong; Zhang, Huaguang; Peng, Chen

    2017-09-01

    The augmented multi-indexed matrix approach acts as a powerful tool in reducing the conservatism of control synthesis of discrete-time Takagi-Sugeno fuzzy systems. However, its computational burden is sometimes too heavy as a tradeoff. Nowadays, reducing the conservatism whilst alleviating the computational burden becomes an ideal but very challenging problem. This paper is toward finding an efficient way to achieve one of satisfactory answers. Different from the augmented multi-indexed matrix approach in the literature, we aim to design a more efficient slack variable approach under a general framework of homogenous matrix polynomials. Thanks to the introduction of a new extended representation for homogeneous matrix polynomials, related matrices with the same coefficient are collected together into one sole set and thus those redundant terms of the augmented multi-indexed matrix approach can be removed, i.e., the computational burden can be alleviated in this paper. More importantly, due to the fact that more useful information is involved into control design, the conservatism of the proposed approach as well is less than the counterpart of the augmented multi-indexed matrix approach. Finally, numerical experiments are given to show the effectiveness of the proposed approach.

  14. Computer organization and design the hardware/software interface

    CERN Document Server

    Patterson, David A

    2011-01-01

    This Fourth Revised Edition of Computer Organization and Design includes a complete set of updated and new exercises, along with improvements and changes suggested by instructors and students. Focusing on the revolutionary change taking place in industry today--the switch from uniprocessor to multicore microprocessors--this classic textbook has a modern and up-to-date focus on parallelism in all its forms. Examples highlighting multicore and GPU processor designs are supported with performance and benchmarking data. As with previous editions, a MIPS processor is the core used to pres

  15. Computer-aided design of new metal binders

    International Nuclear Information System (INIS)

    Varnek, A.; Fourches, D.; Klimchuk, O.; Marcou, G.; Kireeva, N.; Tsivadze, A.; Solov'ev, V.

    2008-01-01

    Chemoinformatics approaches open new opportunities for computer-aided design of new efficient metal binders. Here, we demonstrate performances of ISIDA and COMET software tools to predict stability constants (log K) of the metal ion/organic ligand complexes in solution and to design in silico new molecules possessing desirable properties. The predictive models for log K of lanthanides complexation in water have been developed. Some new uranyl binders based on monoamides and on phosphoryl-containing podands were suggested theoretically, then synthesized and tested experimentally. Reasonable agreement between experimental uranyl distribution coefficients and theoretically predicted values has been observed. (orig.)

  16. INFORMATION DISPLAY: CONSIDERATIONS FOR DESIGNING COMPUTER-BASED DISPLAY SYSTEMS

    International Nuclear Information System (INIS)

    O'HARA, J.M.; PIRUS, D.; BELTRATCCHI, L.

    2004-01-01

    This paper discussed the presentation of information in computer-based control rooms. Issues associated with the typical displays currently in use are discussed. It is concluded that these displays should be augmented with new displays designed to better meet the information needs of plant personnel and to minimize the need for interface management tasks (the activities personnel have to do to access and organize the information they need). Several approaches to information design are discussed, specifically addressing: (1) monitoring, detection, and situation assessment; (2) routine task performance; and (3) teamwork, crew coordination, collaborative work

  17. Computer based approach to fatigue analysis and design

    International Nuclear Information System (INIS)

    Comstock, T.R.; Bernard, T.; Nieb, J.

    1979-01-01

    An approach is presented which uses a mini-computer based system for data acquisition, analysis and graphic displays relative to fatigue life estimation and design. Procedures are developed for identifying an eliminating damaging events due to overall duty cycle, forced vibration and structural dynamic characteristics. Two case histories, weld failures in heavy vehicles and low cycle fan blade failures, are discussed to illustrate the overall approach. (orig.) 891 RW/orig. 892 RKD [de

  18. Spatial ability in computer-aided design courses

    OpenAIRE

    Torner Ribé, Jordi; Alpiste Penalba, Francesc; Brigos Hermida, Miguel Ángel

    2014-01-01

    Many studies have demonstrated that spatial ability is an important factor in the study of Industrial Engineering. Spatial ability is fundamentally important to the work of an engineer, as it is vital for project design. Among other elements, spatial ability correlates with factors such as good academic results and a natural ability to learn how to use I.T systems and computer programs. Furthermore, the new framework drawn up by the European Higher Education Area (EHEA) guides us as to the...

  19. Neural Network Design on the SRC-6 Reconfigurable Computer

    Science.gov (United States)

    2006-12-01

    fingerprint identification. In this field, automatic identification methods are used to save time, especially for the purpose of fingerprint matching in...grid widths and lengths and therefore was useful in producing an accurate canvas with which to create sample training images. The added benefit of...tools available free of charge and readily accessible on the computer, it was simple to design bitmap data files visually on a canvas and then

  20. Modeling electric fields in two dimensions using computer aided design

    International Nuclear Information System (INIS)

    Gilmore, D.W.; Giovanetti, D.

    1992-01-01

    The authors describe a method for analyzing static electric fields in two dimensions using AutoCAD. The algorithm is coded in LISP and is modeled after Coloumb's Law. The software platform allows for facile graphical manipulations of field renderings and supports a wide range of hardcopy-output and data-storage formats. More generally, this application is representative of the ability to analyze data that is the solution to known mathematical functions with computer aided design (CAD)

  1. CADRIGS--computer aided design reliability interactive graphics system

    International Nuclear Information System (INIS)

    Kwik, R.J.; Polizzi, L.M.; Sticco, S.; Gerrard, P.B.; Yeater, M.L.; Hockenbury, R.W.; Phillips, M.A.

    1982-01-01

    An integrated reliability analysis program combining graphic representation of fault trees, automated data base loadings and reference, and automated construction of reliability code input files was developed. The functional specifications for CADRIGS, the computer aided design reliability interactive graphics system, are presented. Previously developed fault tree segments used in auxiliary feedwater system safety analysis were constructed on CADRIGS and, when combined, yielded results identical to those resulting from manual input to the same reliability codes

  2. Three-dimensional computer aided design system for plant layout

    International Nuclear Information System (INIS)

    Yoshinaga, Toshiaki; Kiguchi, Takashi; Tokumasu, Shinji; Kumamoto, Kenjiro.

    1986-01-01

    The CAD system for three-dimensional plant layout planning, with which the layout of pipings, cable trays, air conditioning ducts and so on in nuclear power plants can be planned and designed effectively in a short period is reported. This system comprises the automatic routing system by storing the rich experience and know-how of designers in a computer as the knowledge, and deciding the layout automatically following the predetermined sequence by using these, the interactive layout system for reviewing the routing results from higher level and modifying to the optimum layout, the layout evaluation system for synthetically evaluating the layout from the viewpoint of the operability such as checkup and maintenance, and the data base system which enables these effective planning and design. In this report, the total constitution of this system and the technical features and effects of the individual subsystems are outlined. In this CAD system for three-dimensional plant layout planning, knowledge engineering, CAD/CAM, computer graphics and other latest technology were introduced, accordingly by applying this system to plant design, the design can be performed quickly, various case studies can be carried out at planning stage, and systematic and optimum layout planning becomes possible. (Kako, I.)

  3. The digital computer

    CERN Document Server

    Parton, K C

    2014-01-01

    The Digital Computer focuses on the principles, methodologies, and applications of the digital computer. The publication takes a look at the basic concepts involved in using a digital computer, simple autocode examples, and examples of working advanced design programs. Discussions focus on transformer design synthesis program, machine design analysis program, solution of standard quadratic equations, harmonic analysis, elementary wage calculation, and scientific calculations. The manuscript then examines commercial and automatic programming, how computers work, and the components of a computer

  4. Process Design for Size-Controlled Flame Spray Synthesis of Li4Ti5O12 and Electrochemical Performance

    Directory of Open Access Journals (Sweden)

    Waser Oliver

    2017-03-01

    Full Text Available Inexpensive synthesis of electroceramic materials is required for efficient energy storage. Here the design of a scalable process, flame spray pyrolysis (FSP, for synthesis of size-controlled nanomaterials is investigated focusing on understanding the role of air entrainment (AE during their aerosol synthesis with emphasis on battery materials. The AE into the enclosed FSP reactor is analysed quantitatively by computational fluid dynamics (CFD and calculated temperatures are verified by Fourier transform infrared spectroscopy (FTIR. Various Li4Ti5O12 (LTO particle compositions are made and characterized by N2 adsorption, electron microscopy and X-ray diffraction while the electrochemical performance of LTO is tested at various charging rates. Increasing AE decreases recirculation in the enclosing tube leading to lower reactor temperatures and particle concentrations by air dilution as well as shorter and narrower residence time distributions. As a result, particle growth by coagulation - coalescence decreases leading to smaller primary particles that are mostly pure LTO exhibiting high C-rate performance with more than 120 mAh/g galvanostatic specific charge at 40C, outperforming commercial LTO. The effect of AE on FSP-made particle characteristics is demonstrated also in combustion synthesis of LiFePO4 and ZrO2.

  5. High-performance computing in accelerating structure design and analysis

    International Nuclear Information System (INIS)

    Li Zenghai; Folwell, Nathan; Ge Lixin; Guetz, Adam; Ivanov, Valentin; Kowalski, Marc; Lee, Lie-Quan; Ng, Cho-Kuen; Schussman, Greg; Stingelin, Lukas; Uplenchwar, Ravindra; Wolf, Michael; Xiao, Liling; Ko, Kwok

    2006-01-01

    Future high-energy accelerators such as the Next Linear Collider (NLC) will accelerate multi-bunch beams of high current and low emittance to obtain high luminosity, which put stringent requirements on the accelerating structures for efficiency and beam stability. While numerical modeling has been quite standard in accelerator R and D, designing the NLC accelerating structure required a new simulation capability because of the geometric complexity and level of accuracy involved. Under the US DOE Advanced Computing initiatives (first the Grand Challenge and now SciDAC), SLAC has developed a suite of electromagnetic codes based on unstructured grids and utilizing high-performance computing to provide an advanced tool for modeling structures at accuracies and scales previously not possible. This paper will discuss the code development and computational science research (e.g. domain decomposition, scalable eigensolvers, adaptive mesh refinement) that have enabled the large-scale simulations needed for meeting the computational challenges posed by the NLC as well as projects such as the PEP-II and RIA. Numerical results will be presented to show how high-performance computing has made a qualitative improvement in accelerator structure modeling for these accelerators, either at the component level (single cell optimization), or on the scale of an entire structure (beam heating and long-range wakefields)

  6. Computer-aided design of DNA origami structures.

    Science.gov (United States)

    Selnihhin, Denis; Andersen, Ebbe Sloth

    2015-01-01

    The DNA origami method enables the creation of complex nanoscale objects that can be used to organize molecular components and to function as reconfigurable mechanical devices. Of relevance to synthetic biology, DNA origami structures can be delivered to cells where they can perform complicated sense-and-act tasks, and can be used as scaffolds to organize enzymes for enhanced synthesis. The design of DNA origami structures is a complicated matter and is most efficiently done using dedicated software packages. This chapter describes a procedure for designing DNA origami structures using a combination of state-of-the-art software tools. First, we introduce the basic method for calculating crossover positions between DNA helices and the standard crossover patterns for flat, square, and honeycomb DNA origami lattices. Second, we provide a step-by-step tutorial for the design of a simple DNA origami biosensor device, from schematic idea to blueprint creation and to 3D modeling and animation, and explain how careful modeling can facilitate later experimentation in the laboratory.

  7. Design, synthesis and fungicidal evaluation of novel pyraclostrobin analogues.

    Science.gov (United States)

    Wang, Lili; Zhao, Shuangshuang; Kong, Xiaotian; Cao, Lingling; Tian, Sheng; Ye, Yonghao; Qiao, Chunhua

    2018-02-15

    A series of novel pyraclostrobin derivatives were designed and prepared as antifungal agents. Their antifungal activities were tested in vitro with five important phytopathogenic fungi, namely, Batrylis cinerea, Phytophthora capsici, Fusarium sulphureum, Gloeosporium pestis and Sclerotinia sclerotiorum using the mycelium growth inhibition method. Among these compounds, 5s displayed IC 50 value of 0.57 μg/mL against Batrylis cinerea and 5k-II displayed IC 50 value of 0.43 μg/mL against Sclerotinia sclerotiorum, which were close to that of the positive control pyraclostrobin (0.18 μg/mL and 0.15 μg/mL). Other compounds 5f, 5k-II, 5j, 5m and 5s also exhibited strong antifungal activity. Further enzymatic assay demonstrated compound 5s inhibited porcine bc 1 complex with IC 50 value of 0.95 μM. The statistical results from an integrated computational pipeline demonstrated the predicted total binding free energy for compound 5s is the highest. Consequently, compound 5s with the biphenyl-4-methoxyl side chain could serve as a new motif as inhibitors of bc 1 complex and deserve to be further investigated. Copyright © 2018 Elsevier Ltd. All rights reserved.

  8. Streamlined Total Synthesis of Trioxacarcins and Its Application to the Design, Synthesis, and Biological Evaluation of Analogues Thereof. Discovery of Simpler Designed and Potent Trioxacarcin Analogues.

    Science.gov (United States)

    Nicolaou, K C; Chen, Pengxi; Zhu, Shugao; Cai, Quan; Erande, Rohan D; Li, Ruofan; Sun, Hongbao; Pulukuri, Kiran Kumar; Rigol, Stephan; Aujay, Monette; Sandoval, Joseph; Gavrilyuk, Julia

    2017-11-01

    A streamlined total synthesis of the naturally occurring antitumor agents trioxacarcins is described, along with its application to the construction of a series of designed analogues of these complex natural products. Biological evaluation of the synthesized compounds revealed a number of highly potent, and yet structurally simpler, compounds that are effective against certain cancer cell lines, including a drug-resistant line. A novel one-step synthesis of anthraquinones and chloro anthraquinones from simple ketone precursors and phenylselenyl chloride is also described. The reported work, featuring novel chemistry and cascade reactions, has potential applications in cancer therapy, including targeted approaches as in antibody-drug conjugates.

  9. Perspective: Toward "synthesis by design": Exploring atomic correlations during inorganic materials synthesis

    Science.gov (United States)

    Soderholm, L.; Mitchell, J. F.

    2016-05-01

    Synthesis of inorganic extended solids is a critical starting point from which real-world functional materials and their consequent technologies originate. However, unlike the rich mechanistic foundation of organic synthesis, with its underlying rules of assembly (e.g., functional groups and their reactivities), the synthesis of inorganic materials lacks an underpinning of such robust organizing principles. In the latter case, any such rules must account for the diversity of chemical species and bonding motifs inherent to inorganic materials and the potential impact of mass transport on kinetics, among other considerations. Without such assembly rules, there is less understanding, less predictive power, and ultimately less control of properties. Despite such hurdles, developing a mechanistic understanding for synthesis of inorganic extended solids would dramatically impact the range of new material discoveries and resulting new functionalities, warranting a broad call to explore what is possible. Here we discuss our recent approaches toward a mechanistic framework for the synthesis of bulk inorganic extended solids, in which either embryonic atomic correlations or fully developed phases in solutions or melts can be identified and tracked during product selection and crystallization. The approach hinges on the application of high-energy x-rays, with their penetrating power and large Q-range, to explore reaction pathways in situ. We illustrate this process using two examples: directed assembly of Zr clusters in aqueous solution and total phase awareness during crystallization from K-Cu-S melts. These examples provide a glimpse of what we see as a larger vision, in which large scale simulations, data-driven science, and in situ studies of atomic correlations combine to accelerate materials discovery and synthesis, based on the assembly of well-defined, prenucleated atomic correlations.

  10. Aiding Design of Wave Energy Converters via Computational Simulations

    Science.gov (United States)

    Jebeli Aqdam, Hejar; Ahmadi, Babak; Raessi, Mehdi; Tootkaboni, Mazdak

    2015-11-01

    With the increasing interest in renewable energy sources, wave energy converters will continue to gain attention as a viable alternative to current electricity production methods. It is therefore crucial to develop computational tools for the design and analysis of wave energy converters. A successful design requires balance between the design performance and cost. Here an analytical solution is used for the approximate analysis of interactions between a flap-type wave energy converter (WEC) and waves. The method is verified using other flow solvers and experimental test cases. Then the model is used in conjunction with a powerful heuristic optimization engine, Charged System Search (CSS) to explore the WEC design space. CSS is inspired by charged particles behavior. It searches the design space by considering candidate answers as charged particles and moving them based on the Coulomb's laws of electrostatics and Newton's laws of motion to find the global optimum. Finally the impacts of changes in different design parameters on the power takeout of the superior WEC designs are investigated. National Science Foundation, CBET-1236462.

  11. MATHEMATICAL AND COMPUTATIONAL MODELLING OF RIBOSOMAL MOVEMENT AND PROTEIN SYNTHESIS: AN OVERVIEW

    Directory of Open Access Journals (Sweden)

    Tobias von der Haar

    2012-04-01

    Full Text Available Translation or protein synthesis consists of a complex system of chemical reactions, which ultimately result in decoding of the mRNA and the production of a protein. The complexity of this reaction system makes it difficult to quantitatively connect its input parameters (such as translation factor or ribosome concentrations, codon composition of the mRNA, or energy availability to output parameters (such as protein synthesis rates or ribosome densities on mRNAs. Mathematical and computational models of translation have now been used for nearly five decades to investigate translation, and to shed light on the relationship between the different reactions in the system. This review gives an overview over the principal approaches used in the modelling efforts, and summarises some of the major findings that were made.

  12. Computer aided design of piping for a radiochemical plant

    Energy Technology Data Exchange (ETDEWEB)

    Selvaraj, P G; Chandrasekhar, A; Chandrasekar, A V [Reprocessing Group, Indira Gandhi Centre for Atomic Research, Kalpakkam (India); Raju, R P; Mahudeeswaran, K V; Kumar, S V [Reprocessing Group, Bhabha Atomic Research Centre, Mumbai (India)

    1994-06-01

    In a radiochemical plant such as reprocessing plants, process equipment, storage tanks, liquid transfer systems and the associated pipe lines etc. are housed in series of concrete cells. Availability of limited cell space/volume, provision of various modes of liquid transfers with associated redundancies and instrumentation lines with standby alternatives increase the overall piping density. Designing such high density piping layout without interference is quite complex and needs lot of human efforts. This paper briefly describes development of computer codes for the entire scheme of design, drafting and fabrication of piping for nuclear fuel reprocessing plant. The general organisation of various programs, their functions, the complete sequence of the scheme and the flow of data are presented. High degree of reliability of each routine, considerable error checking facilities, marking legends on the drawings, provision for scaling in drafting and accuracy to the extent of one mm in layout design are some of the important features of this scheme. (author). 1 fig.

  13. Computer aided fixture design - A case based approach

    Science.gov (United States)

    Tanji, Shekhar; Raiker, Saiesh; Mathew, Arun Tom

    2017-11-01

    Automated fixture design plays important role in process planning and integration of CAD and CAM. An automated fixture setup design system is developed where when fixturing surfaces and points are described allowing modular fixture components to get automatically select for generating fixture units and placed into position with satisfying assembled conditions. In past, various knowledge based system have been developed to implement CAFD in practice. In this paper, to obtain an acceptable automated machining fixture design, a case-based reasoning method with developed retrieval system is proposed. Visual Basic (VB) programming language is used in integrating with SolidWorks API (Application programming interface) module for better retrieval procedure reducing computational time. These properties are incorporated in numerical simulation to determine the best fit for practical use.

  14. The Total Synthesis Problem of linear multivariable control. II - Unity feedback and the design morphism

    Science.gov (United States)

    Sain, M. K.; Antsaklis, P. J.; Gejji, R. R.; Wyman, B. F.; Peczkowski, J. L.

    1981-01-01

    Zames (1981) has observed that there is, in general, no 'separation principle' to guarantee optimality of a division between control law design and filtering of plant uncertainty. Peczkowski and Sain (1978) have solved a model matching problem using transfer functions. Taking into consideration this investigation, Peczkowski et al. (1979) proposed the Total Synthesis Problem (TSP), wherein both the command/output-response and command/control-response are to be synthesized, subject to the plant constraint. The TSP concept can be subdivided into a Nominal Design Problem (NDP), which is not dependent upon specific controller structures, and a Feedback Synthesis Problem (FSP), which is. Gejji (1980) found that NDP was characterized in terms of the plant structural matrices and a single, 'good' transfer function matrix. Sain et al. (1981) have extended this NDP work. The present investigation is concerned with a study of FSP for the unity feedback case. NDP, together with feedback synthesis, is understood as a Total Synthesis Problem.

  15. Design Of Computer Based Test Using The Unified Modeling Language

    Science.gov (United States)

    Tedyyana, Agus; Danuri; Lidyawati

    2017-12-01

    The Admission selection of Politeknik Negeri Bengkalis through interest and talent search (PMDK), Joint Selection of admission test for state Polytechnics (SB-UMPN) and Independent (UM-Polbeng) were conducted by using paper-based Test (PBT). Paper Based Test model has some weaknesses. They are wasting too much paper, the leaking of the questios to the public, and data manipulation of the test result. This reasearch was Aimed to create a Computer-based Test (CBT) models by using Unified Modeling Language (UML) the which consists of Use Case diagrams, Activity diagram and sequence diagrams. During the designing process of the application, it is important to pay attention on the process of giving the password for the test questions before they were shown through encryption and description process. RSA cryptography algorithm was used in this process. Then, the questions shown in the questions banks were randomized by using the Fisher-Yates Shuffle method. The network architecture used in Computer Based test application was a client-server network models and Local Area Network (LAN). The result of the design was the Computer Based Test application for admission to the selection of Politeknik Negeri Bengkalis.

  16. Practical computational toolkits for dendrimers and dendrons structure design

    Science.gov (United States)

    Martinho, Nuno; Silva, Liana C.; Florindo, Helena F.; Brocchini, Steve; Barata, Teresa; Zloh, Mire

    2017-09-01

    Dendrimers and dendrons offer an excellent platform for developing novel drug delivery systems and medicines. The rational design and further development of these repetitively branched systems are restricted by difficulties in scalable synthesis and structural determination, which can be overcome by judicious use of molecular modelling and molecular simulations. A major difficulty to utilise in silico studies to design dendrimers lies in the laborious generation of their structures. Current modelling tools utilise automated assembly of simpler dendrimers or the inefficient manual assembly of monomer precursors to generate more complicated dendrimer structures. Herein we describe two novel graphical user interface toolkits written in Python that provide an improved degree of automation for rapid assembly of dendrimers and generation of their 2D and 3D structures. Our first toolkit uses the RDkit library, SMILES nomenclature of monomers and SMARTS reaction nomenclature to generate SMILES and mol files of dendrimers without 3D coordinates. These files are used for simple graphical representations and storing their structures in databases. The second toolkit assembles complex topology dendrimers from monomers to construct 3D dendrimer structures to be used as starting points for simulation using existing and widely available software and force fields. Both tools were validated for ease-of-use to prototype dendrimer structure and the second toolkit was especially relevant for dendrimers of high complexity and size.

  17. Computational design of auxotrophy-dependent microbial biosensors for combinatorial metabolic engineering experiments.

    Science.gov (United States)

    Tepper, Naama; Shlomi, Tomer

    2011-01-21

    Combinatorial approaches in metabolic engineering work by generating genetic diversity in a microbial population followed by screening for strains with improved phenotypes. One of the most common goals in this field is the generation of a high rate chemical producing strain. A major hurdle with this approach is that many chemicals do not have easy to recognize attributes, making their screening expensive and time consuming. To address this problem, it was previously suggested to use microbial biosensors to facilitate the detection and quantification of chemicals of interest. Here, we present novel computational methods to: (i) rationally design microbial biosensors for chemicals of interest based on substrate auxotrophy that would enable their high-throughput screening; (ii) predict engineering strategies for coupling the synthesis of a chemical of interest with the production of a proxy metabolite for which high-throughput screening is possible via a designed bio-sensor. The biosensor design method is validated based on known genetic modifications in an array of E. coli strains auxotrophic to various amino-acids. Predicted chemical production rates achievable via the biosensor-based approach are shown to potentially improve upon those predicted by current rational strain design approaches. (A Matlab implementation of the biosensor design method is available via http://www.cs.technion.ac.il/~tomersh/tools).

  18. Designing a hands-on brain computer interface laboratory course.

    Science.gov (United States)

    Khalighinejad, Bahar; Long, Laura Kathleen; Mesgarani, Nima

    2016-08-01

    Devices and systems that interact with the brain have become a growing field of research and development in recent years. Engineering students are well positioned to contribute to both hardware development and signal analysis techniques in this field. However, this area has been left out of most engineering curricula. We developed an electroencephalography (EEG) based brain computer interface (BCI) laboratory course to educate students through hands-on experiments. The course is offered jointly by the Biomedical Engineering, Electrical Engineering, and Computer Science Departments of Columbia University in the City of New York and is open to senior undergraduate and graduate students. The course provides an effective introduction to the experimental design, neuroscience concepts, data analysis techniques, and technical skills required in the field of BCI.

  19. From experiment to design -- Fault characterization and detection in parallel computer systems using computational accelerators

    Science.gov (United States)

    Yim, Keun Soo

    This dissertation summarizes experimental validation and co-design studies conducted to optimize the fault detection capabilities and overheads in hybrid computer systems (e.g., using CPUs and Graphics Processing Units, or GPUs), and consequently to improve the scalability of parallel computer systems using computational accelerators. The experimental validation studies were conducted to help us understand the failure characteristics of CPU-GPU hybrid computer systems under various types of hardware faults. The main characterization targets were faults that are difficult to detect and/or recover from, e.g., faults that cause long latency failures (Ch. 3), faults in dynamically allocated resources (Ch. 4), faults in GPUs (Ch. 5), faults in MPI programs (Ch. 6), and microarchitecture-level faults with specific timing features (Ch. 7). The co-design studies were based on the characterization results. One of the co-designed systems has a set of source-to-source translators that customize and strategically place error detectors in the source code of target GPU programs (Ch. 5). Another co-designed system uses an extension card to learn the normal behavioral and semantic execution patterns of message-passing processes executing on CPUs, and to detect abnormal behaviors of those parallel processes (Ch. 6). The third co-designed system is a co-processor that has a set of new instructions in order to support software-implemented fault detection techniques (Ch. 7). The work described in this dissertation gains more importance because heterogeneous processors have become an essential component of state-of-the-art supercomputers. GPUs were used in three of the five fastest supercomputers that were operating in 2011. Our work included comprehensive fault characterization studies in CPU-GPU hybrid computers. In CPUs, we monitored the target systems for a long period of time after injecting faults (a temporally comprehensive experiment), and injected faults into various types of

  20. Multivariable feedback design: concepts for a classical/modern synthesis

    Energy Technology Data Exchange (ETDEWEB)

    Doyle, J C; Stein, G

    1980-01-01

    A practical design perspective on multivariable feedback control problems is presented. The basic issue - feedback design in the face of uncertainites - is reviewed and known SISO statements and constraints of the design problem to MIMO cases are generalized. Two major MIMO design approaches are then evaluated in the context of these results.

  1. Computational design of mould sprue for injection moulding thermoplastics

    Directory of Open Access Journals (Sweden)

    Muralidhar Lakkanna

    2016-01-01

    Full Text Available To injection mould polymers, designing mould is a key task involving several critical decisions with direct implications to yield quality, productivity and frugality. One prominent decision among them is specifying sprue-bush conduit expansion as it significantly influences overall injection moulding; abstruseness anguish in its design criteria deceives direct determination. Intuitively designers decide it wisely and then exasperate by optimising or manipulating processing parameters. To overwhelm that anomaly this research aims at proposing an ideal design criteria holistically for all polymeric materials also tend as a functional assessment metric towards perfection i.e., criteria to specify sprue conduit size before mould development. Accordingly, a priori analytical criterion was deduced quantitatively as expansion ratio from ubiquitous empirical relationships specifically a.k.a an exclusive expansion angle imperatively configured for injectant properties. Its computational intelligence advantage was leveraged to augment functionality of perfectly injecting into an impression gap, while synchronising both injector capacity and desired moulding features. For comprehensiveness, it was continuously sensitised over infinite scale as an explicit factor dependent on in-situ spatio-temporal injectant state perplexity with discrete slope and altitude for each polymeric character. In which congregant ranges of apparent viscosity and shear thinning index were conceived to characteristically assort most thermoplastics. Thereon results accorded aggressive conduit expansion widening for viscous incrust, while a very aggressive narrowing for shear thinning encrust; among them apparent viscosity had relative dominance. This important rationale would certainly form a priori design basis as well diagnose filling issues causing several defects. Like this the proposed generic design criteria, being simple would immensely benefit mould designers besides serve

  2. Design and Synthesis of a Novel Class of Flavonoid Derivatives via Sequential Phosphorylation and its Application for Greener Nanoparticle Synthesis

    Science.gov (United States)

    Osonga, Francis Juma

    Flavonoids exhibit arrays of biological effects that are beneficial to humans, including anti-viral, anti-oxidative, anti-inflammatory and anti-carcinogenic effects. However, these applications have been hindered by their poor stability and solubility in common solvents. Consequently, there is significant interest in the modification of flavonoids to improve their solubility. This poor solubility is also believed to be responsible for its permeability and bioavailability. Hence the central goal of this work is to design synthetic strategies for the sequential protection of the -OH groups in order to produce phosphorylated quercetin and apigenin derivatives. This work is divided into two parts: the first part presents the design, synthesis, and characterization of novel flavonoid derivatives via global and sequential phosphorylation. The second part focuses on the application of the synthesized derivatives for greener nanoparticle synthesis. This work shows for the first time that sequential phosphorylation of Quercetin is feasible through the design of 4 new derivatives namely: 5,4'-O-Quercetin Diphosphate (QDPI), 4'-O-phosphate Quercetin (4'-QPI), 5,4'-Quercetin Diphosphate (5,4'-QDP) and monophosphate 4-QP. The synthesis of 4'-QP and 5, 4'-QDP was successful with 85% and 60.5% yields respectively. In addition, the progress towards the total synthesis of apigenin phosphate derivatives (7, 4'-ADP and 7-AP) is presented. The synthesized derivatives were characterized using 1H, 13C, and 31P NMR. The phosphorylated derivatives were subsequently explored as reducing agents for sustainable synthesis of gold, silver and copper nanoparticles. We have successfully demonstrated the photochemical synthesis of gold nanoplates of sizes ranging from 10 - 200 nm using water soluble QDP in the presence of sunlight. This work contributes immensely in promoting the ideals of green nanosynthesis by (i) eliminating the use of organic solvents in the nanosynthesis, (ii) exploiting the

  3. Computer-aided design of bromelain and papain covalent immobilization

    OpenAIRE

    Bessy Cutiño-Avila; Dayrom Gil Pradas; Carlos Aragón Abreu; Yuniel Fernández Marrero; Martha Hernández de la Torre; Emir Salas Sarduy; María de los Ángeles Chávez Planes; José Manuel Guisán Seijas; Joaquín Díaz Brito; Alberto del Monte-Martínez

    2014-01-01

    Título en español: Diseño asistido por computadora de la inmovilización covalente de bromelina y papaína. Título corto: Computer-aided design of bromelain and papain.  Abstract: Enzymes as immobilized derivatives have been widely used in Food, Agrochemical, Pharmaceutical and Biotechnological industries. Protein immobilization is probably the most used technology to improve the operational stability of these molecules. Bromelain (Ananas comosus) and papain (Carica papaya) are cystein pr...

  4. Fisher information in the design of computer simulation experiments

    Energy Technology Data Exchange (ETDEWEB)

    StehlIk, Milan; Mueller, Werner G [Department of Applied Statistics, Johannes-Kepler-University Linz Freistaedter Strasse 315, A-4040 Linz (Austria)], E-mail: Milan.Stehlik@jku.at, E-mail: Werner.Mueller@jku.at

    2008-11-01

    The concept of Fisher information is conveniently used as a basis for designing efficient experiments. However, if the output stems from computer simulations they are often approximated as realizations of correlated random fields. Consequently, the conditions under which Fisher information may be suitable must be restated. In the paper we intend to give some simple but illuminating examples for these cases. 'Random phenomena have increasing importance in Engineering and Physics, therefore theoretical results are strongly needed. But there is a gap between the probability theory used by mathematicians and practitioners. Two very different languages have been generated in this way...' (Paul Kree, Paris 1995)

  5. Fisher information in the design of computer simulation experiments

    International Nuclear Information System (INIS)

    StehlIk, Milan; Mueller, Werner G

    2008-01-01

    The concept of Fisher information is conveniently used as a basis for designing efficient experiments. However, if the output stems from computer simulations they are often approximated as realizations of correlated random fields. Consequently, the conditions under which Fisher information may be suitable must be restated. In the paper we intend to give some simple but illuminating examples for these cases. 'Random phenomena have increasing importance in Engineering and Physics, therefore theoretical results are strongly needed. But there is a gap between the probability theory used by mathematicians and practitioners. Two very different languages have been generated in this way...' (Paul Kree, Paris 1995)

  6. 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.

  7. Design of Carborane Molecular Architectures via Electronic Structure Computations

    International Nuclear Information System (INIS)

    Oliva, J.M.; Serrano-Andres, L.; Klein, D.J.; Schleyer, P.V.R.; Mich, J.

    2009-01-01

    Quantum-mechanical electronic structure computations were employed to explore initial steps towards a comprehensive design of poly carborane architectures through assembly of molecular units. Aspects considered were (i) the striking modification of geometrical parameters through substitution, (ii) endohedral carboranes and proposed ejection mechanisms for energy/ion/atom/energy storage/transport, (iii) the excited state character in single and dimeric molecular units, and (iv) higher architectural constructs. A goal of this work is to find optimal architectures where atom/ion/energy/spin transport within carborane superclusters is feasible in order to modernize and improve future photo energy processes.

  8. Design, Synthesis and Biological Evaluation of Quorum Sensing Modulators

    DEFF Research Database (Denmark)

    Hansen, Mette Reimert

    to intercept the communication system by synthetic non-native ligands and thereby lower the pathogenesis and antibiotic tolerance of a bacterial biofilm. To identify new ligands with quorum sensing modulating activities, three types of AHL analogs were synthesized using different synthetic strategies....... Overall, 17 compounds were identified as quorum sensing activators with EC50 values in the low micromolar range. Two build/couple/pair strategies for the synthesis of structurally diverse small molecules are presented. In the first strategy, the Petasis 3-component reaction (Petasis 3-CR) of hydrazides...

  9. Design, Synthesis and Evaluation of Antiproliferative Activity of New Benzimidazolehydrazones

    Directory of Open Access Journals (Sweden)

    Valentina Onnis

    2016-04-01

    Full Text Available The synthesis and antiproliferative activity of new benzimidazole derivatives bearing an hydrazone mojety at the 2-position is described. The new N′-(4-arylidene-1H-benzo[d]imidazole-2-carbohydrazides were evaluated for their cytostatic activity toward the murine leukemia (L1210, human T-cell leukemia (CEM, human cervix carcinoma (HeLa and human pancreas carcinoma cells (Mia Paca-2. A preliminary structure-activity relationship could be defined. Some of the compounds possess encouraging and consistent antiproliferative activity, having IC50 values in the low micromolar range.

  10. Synthesis and design of waveguide band-stop filters without out-of-band spurious responses for plasma diagnosis

    International Nuclear Information System (INIS)

    Montejo-Garai, José R.; Leal-Sevillano, Carlos A.; Ruiz-Cruz, Jorge A.; Rebollar, Jesús M.; Estrada, Teresa

    2012-01-01

    Highlights: ► A rigorous systematic design process based on circuit synthesis is proposed for band-stop filters. ► The new compact E-plane waveguide structure reduces drastically the unwanted resonances in a very large pass band. ► The manufacturing process together with the computation effort is significantly reduced. ► Experimental results validate the state-of-art electrical responses. - Abstract: Band-stop or notch filters play a crucial role in plasma diagnosis systems to protect receivers from the stray radiation. In this work, a rigorous design process based on circuit synthesis in addition to an extremely compact E-plane waveguide structure is proposed for this kind of filters. On the one hand, the transfer function verifying the rejection specification is analytically obtained, fixing the minimum number of required cavities. On the other hand, a coupling structure that reduces drastically the unwanted resonances in filters with a very large pass band requirement, is presented. This coupling between the rejection cavities and the main rectangular waveguide has additional advantages; (a) unlike typical inductive irises, large coupling coefficients can be implemented (b) a pure E-plane configuration is achieved, which simplifies the manufacturing and also reduces significantly the computational effort. Experimental validation is demonstrated by two pseudo-elliptic fifth-order band-stop filters fabricated and measured in Ka and V bands. In both cases, the filters are free of spurious resonances in their total operation bands.

  11. THE METHOD OF DESIGNING ASSISTED ON COMPUTER OF THE

    Directory of Open Access Journals (Sweden)

    LUCA Cornelia

    2015-05-01

    Full Text Available To the base of the footwear soles designing, is the shoe last. The shoe lasts have irregular shapes, with various curves witch can’t be represented by a simple mathematic function. In order to design the footwear’s soles it’s necessary to take from the shoe last some base contours. These contours are obtained with high precision in a 3D CAD system. In the paper, it will be presented a method of designing of the soles for footwear, computer assisted. The copying process of the shoe last is done using the 3D digitizer. For digitizing, the shoe last spatial shape is positioned on the peripheral of data gathering, witch follows automatically the shoe last’s surface. The wire network obtained through digitizing is numerically interpolated with the interpolator functions in order to obtain the spatial numerical shape of the shoe last. The 3D designing of the sole will be realized on the numerical shape of the shoe last following the next steps: the manufacture of the sole’s surface, the lateral surface realization of the sole’s shape, obtaining the link surface between the lateral side and the planner one of the sole, of the sole’s margin, the sole’s designing contains the skid proof area. The main advantage of the designing method is the design precision, visualization in 3D space of the sole and the possibility to take the best decision viewing the acceptance of new sole’s pattern.

  12. Rapid Sampling of Hydrogen Bond Networks for Computational Protein Design.

    Science.gov (United States)

    Maguire, Jack B; Boyken, Scott E; Baker, David; Kuhlman, Brian

    2018-05-08

    Hydrogen bond networks play a critical role in determining the stability and specificity of biomolecular complexes, and the ability to design such networks is important for engineering novel structures, interactions, and enzymes. One key feature of hydrogen bond networks that makes them difficult to rationally engineer is that they are highly cooperative and are not energetically favorable until the hydrogen bonding potential has been satisfied for all buried polar groups in the network. Existing computational methods for protein design are ill-equipped for creating these highly cooperative networks because they rely on energy functions and sampling strategies that are focused on pairwise interactions. To enable the design of complex hydrogen bond networks, we have developed a new sampling protocol in the molecular modeling program Rosetta that explicitly searches for sets of amino acid mutations that can form self-contained hydrogen bond networks. For a given set of designable residues, the protocol often identifies many alternative sets of mutations/networks, and we show that it can readily be applied to large sets of residues at protein-protein interfaces or in the interior of proteins. The protocol builds on a recently developed method in Rosetta for designing hydrogen bond networks that has been experimentally validated for small symmetric systems but was not extensible to many larger protein structures and complexes. The sampling protocol we describe here not only recapitulates previously validated designs with performance improvements but also yields viable hydrogen bond networks for cases where the previous method fails, such as the design of large, asymmetric interfaces relevant to engineering protein-based therapeutics.

  13. Application of computer aided tolerance analysis in product design

    International Nuclear Information System (INIS)

    Du Hua

    2009-01-01

    This paper introduces the shortage of the traditional tolerance design method and the strong point of the computer aided tolerancing (CAT) method,compares the shortage and the strong point among the three tolerance analysis methods, which are Worst Case Analysis, Statistical Analysis and Monte-Carlo Simulation Analysis, and offers the basic courses and correlative details for CAT. As the study objects, the reactor pressure vessel, the core barrel, the hold-down barrel and the support plate are used to upbuild the tolerance simulation model, based on their 3D design models. Then the tolerance simulation analysis has been conducted and the scheme of the tolerance distribution is optimized based on the analysis results. (authors)

  14. Computational design of binding proteins to EGFR domain II.

    Directory of Open Access Journals (Sweden)

    Yoon Sup Choi

    Full Text Available We developed a process to produce novel interactions between two previously unrelated proteins. This process selects protein scaffolds and designs protein interfaces that bind to a surface patch of interest on a target protein. Scaffolds with shapes complementary to the target surface patch were screened using an exhaustive computational search of the human proteome and optimized by directed evolution using phage display. This method was applied to successfully design scaffolds that bind to epidermal growth factor receptor (EGFR domain II, the interface of EGFR dimerization, with high reactivity toward the target surface patch of EGFR domain II. One potential application of these tailor-made protein interactions is the development of therapeutic agents against specific protein targets.

  15. Computational enzyme design: transitioning from catalytic proteins to enzymes.

    Science.gov (United States)

    Mak, Wai Shun; Siegel, Justin B

    2014-08-01

    The widespread interest in enzymes stem from their ability to catalyze chemical reactions under mild and ecologically friendly conditions with unparalleled catalytic proficiencies. While thousands of naturally occurring enzymes have been identified and characterized, there are still numerous important applications for which there are no biological catalysts capable of performing the desired chemical transformation. In order to engineer enzymes for which there is no natural starting point, efforts using a combination of quantum chemistry and force-field based protein molecular modeling have led to the design of novel proteins capable of catalyzing chemical reactions not catalyzed by naturally occurring enzymes. Here we discuss the current status and potential avenues to pursue as the field of computational enzyme design moves forward. Published by Elsevier Ltd.

  16. [Veneer computer aided design based on reverse engineering technology].

    Science.gov (United States)

    Liu, Ming-li; Chen, Xiao-dong; Wang, Yong

    2012-03-01

    To explore the computer aided design (CAD) method of veneer restoration, and to assess if the solution can help prosthesis meet morphology esthetics standard. A volunteer's upper right central incisor needed to be restored with veneer. Super hard stone models of patient's dentition (before and after tooth preparation) were scanned with the three-dimensional laser scanner. The veneer margin was designed as butt-to-butt type. The veneer was constructed using reverse engineering (RE) software. The technique guideline of veneers CAD was explore based on RE software, and the veneers was smooth, continuous and symmetrical, which met esthetics construction needs. It was a feasible method to reconstruct veneer restoration based on RE technology.

  17. Efficient Computational Design of a Scaffold for Cartilage Cell Regeneration

    DEFF Research Database (Denmark)

    Tajsoleiman, Tannaz; Jafar Abdekhodaie, Mohammad; Gernaey, Krist V.

    2018-01-01

    Due to the sensitivity of mammalian cell cultures, understanding the influence of operating conditions during a tissue generation procedure is crucial. In this regard, a detailed study of scaffold based cell culture under a perfusion flow is presented with the aid of mathematical modelling...... and computational fluid dynamics (CFD). With respect to the complexity of the case study, this work focuses solely on the effect of nutrient and metabolite concentrations, and the possible influence of fluid-induced shear stress on a targeted cell (cartilage) culture. The simulation set up gives the possibility...... of predicting the cell culture behavior under various operating conditions and scaffold designs. Thereby, the exploitation of the predictive simulation into a newly developed stochastic routine provides the opportunity of exploring improved scaffold geometry designs. This approach was applied on a common type...

  18. 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. 

  19. Integrated Business and Engineering Framework for Synthesis and Design of Enterprise-Wide Processing Networks

    DEFF Research Database (Denmark)

    Quaglia, Alberto; Sarup, Bent; Sin, Gürkan

    2012-01-01

    The synthesis and design of processing networks is a complex and multidisciplinary problem, which involves many strategic and tactical decisions at business (considering financial criteria, market competition, supply chain network, etc) and engineering levels (considering synthesis, design...... and optimisation of production technology, R&D, etc), all of which have a deep impact on the profitability of processing industries. In this study, an integrated business and engineering framework for synthesis and design of processing networks is presented. The framework employs a systematic approach to manage...... the complexity while solving simultaneously both the business and the engineering aspects of problems, allowing at the same time, comparison of a large number of alternatives at their optimal points. The results identify the optimal raw material, the product portfolio and select the process technology...

  20. Modern design of a fast front-end computer

    Science.gov (United States)

    Šoštarić, Z.; Anic̈ić, D.; Sekolec, L.; Su, J.

    1994-12-01

    Front-end computers (FEC) at Paul Scherrer Institut provide access to accelerator CAMAC-based sensors and actuators by way of a local area network. In the scope of the new generation FEC project, a front-end is regarded as a collection of services. The functionality of one such service is described in terms of Yourdon's environment, behaviour, processor and task models. The computational model (software representation of the environment) of the service is defined separately, using the information model of the Shlaer-Mellor method, and Sather OO language. In parallel with the analysis and later with the design, a suite of test programmes was developed to evaluate the feasibility of different computing platforms for the project and a set of rapid prototypes was produced to resolve different implementation issues. The past and future aspects of the project and its driving forces are presented. Justification of the choice of methodology, platform and requirement, is given. We conclude with a description of the present state, priorities and limitations of our project.

  1. The role of water molecules in computational drug design.

    Science.gov (United States)

    de Beer, Stephanie B A; Vermeulen, Nico P E; Oostenbrink, Chris

    2010-01-01

    Although water molecules are small and only consist of two different atom types, they play various roles in cellular systems. This review discusses their influence on the binding process between biomacromolecular targets and small molecule ligands and how this influence can be modeled in computational drug design approaches. Both the structure and the thermodynamics of active site waters will be discussed as these influence the binding process significantly. Structurally conserved waters cannot always be determined experimentally and if observed, it is not clear if they will be replaced upon ligand binding, even if sufficient space is available. Methods to predict the presence of water in protein-ligand complexes will be reviewed. Subsequently, we will discuss methods to include water in computational drug research. Either as an additional factor in automated docking experiments, or explicitly in detailed molecular dynamics simulations, the effect of water on the quality of the simulations is significant, but not easily predicted. The most detailed calculations involve estimates of the free energy contribution of water molecules to protein-ligand complexes. These calculations are computationally demanding, but give insight in the versatility and importance of water in ligand binding.

  2. Synthesis of hydrocode and finite element technology for large deformation Lagrangian computation

    International Nuclear Information System (INIS)

    Goudreau, G.L.; Hallquist, J.O.

    1979-08-01

    Large deformation engineering analysis at Lawrence Livermore Laboratory has benefited from a synthesis of computational technology from the finite difference hydrocodes of the scientific weapons community and the structural finite element methodology of engineering. Two- and three-dimensional explicit and implicit Lagrangian continuum codes have been developed exploiting the strengths of each. The explicit methodology primarily exploits the primitive constant stress (or one point integration) brick element. Similarity and differences with the integral finite difference method are discussed. Choice of stress and finite strain measures, and selection of hour glass viscosity are also considered. The implicit codes also employ a Cauchy formulation, with Newton iteration and a symmetric tangent matrix. A library of finite strain material routines includes hypoelastic/plastic, hyperelastic, viscoelastic, as well as hydrodynamic behavior. Arbitrary finite element topology and a general slide-line treatment significantly extends Lagrangian hydrocode application. Computational experience spans weapons and non-weapons applications

  3. 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.

  4. Failsafe design criteria for computer based reactor protection systems

    International Nuclear Information System (INIS)

    Keats, A.B.

    1980-01-01

    The design criteria proposed are an extrapolation of the failsafe mode of operation used in the UK in hardwired reactor protection systems. This is achieved by making the operational condition of the reactor dependent upon an energetic state of the protection system components. An important objective of the proposed design criteria is to eliminate, or at least to minimize, the need for a failure-mode-and-effect-analysis (FMEA) of the computer software. This demands some well defined but simple constraints upon the way in which data are stored in the computers, but the objective is achieved almost entirely by hardware properties of the system. The first of these is the systematic use of hardwired test inputs which cause transient excursions into the tripped state in a uniquely ordered but easily recognizable sequence. The second is the use of hardwired pattern recognition logic which generates a dynamic healthy stimulus for the shutdown actuators only in response to the unique sequence formed by the hardwired input signal pattern. It therefore detects abnormal states of any of the system inputs, software errors, wiring errors and hardware failures. This hardwired logic is conceptually simple, failsafe, and is amenable to simple FMEA. (U.K.)

  5. Computer-Aided Design of RNA Origami Structures.

    Science.gov (United States)

    Sparvath, Steffen L; Geary, Cody W; Andersen, Ebbe S

    2017-01-01

    RNA nanostructures can be used as scaffolds to organize, combine, and control molecular functionalities, with great potential for applications in nanomedicine and synthetic biology. The single-stranded RNA origami method allows RNA nanostructures to be folded as they are transcribed by the RNA polymerase. RNA origami structures provide a stable framework that can be decorated with functional RNA elements such as riboswitches, ribozymes, interaction sites, and aptamers for binding small molecules or protein targets. The rich library of RNA structural and functional elements combined with the possibility to attach proteins through aptamer-based binding creates virtually limitless possibilities for constructing advanced RNA-based nanodevices.In this chapter we provide a detailed protocol for the single-stranded RNA origami design method using a simple 2-helix tall structure as an example. The first step involves 3D modeling of a double-crossover between two RNA double helices, followed by decoration with tertiary motifs. The second step deals with the construction of a 2D blueprint describing the secondary structure and sequence constraints that serves as the input for computer programs. In the third step, computer programs are used to design RNA sequences that are compatible with the structure, and the resulting outputs are evaluated and converted into DNA sequences to order.

  6. Design and installation of advanced computer safety related instrumentation

    International Nuclear Information System (INIS)

    Koch, S.; Andolina, K.; Ruether, J.

    1993-01-01

    The rapidly developing area of computer systems creates new opportunities for commercial utilities operating nuclear reactors to improve plant operation and efficiency. Two of the main obstacles to utilizing the new technology in safety-related applications is the current policy of the licensing agencies and the fear of decision making managers to introduce new technologies. Once these obstacles are overcome, advanced diagnostic systems, CRT-based displays, and advanced communication channels can improve plant operation considerably. The article discusses outstanding issues in the area of designing, qualifying, and licensing of computer-based instrumentation and control systems. The authors describe the experience gained in designing three safety-related systems, that include a Programmable Logic Controller (PLC) based Safeguard Load Sequencer for NSP Prairie Island, a digital Containment Isolation monitoring system for TVA Browns Ferry, and a study that was conducted for EPRI/NSP regarding a PLC-based Reactor Protection system. This article presents the benefits to be gained in replacing existing, outdated equipment with new advanced instrumentation

  7. Computer aided design of architecture of degradable tissue engineering scaffolds.

    Science.gov (United States)

    Heljak, M K; Kurzydlowski, K J; Swieszkowski, W

    2017-11-01

    One important factor affecting the process of tissue regeneration is scaffold stiffness loss, which should be properly balanced with the rate of tissue regeneration. The aim of the research reported here was to develop a computer tool for designing the architecture of biodegradable scaffolds fabricated by melt-dissolution deposition systems (e.g. Fused Deposition Modeling) to provide the required scaffold stiffness at each stage of degradation/regeneration. The original idea presented in the paper is that the stiffness of a tissue engineering scaffold can be controlled during degradation by means of a proper selection of the diameter of the constituent fibers and the distances between them. This idea is based on the size-effect on degradation of aliphatic polyesters. The presented computer tool combines a genetic algorithm and a diffusion-reaction model of polymer hydrolytic degradation. In particular, we show how to design the architecture of scaffolds made of poly(DL-lactide-co-glycolide) with the required Young's modulus change during hydrolytic degradation.

  8. Positron computed tomography. Present and future design alternatives

    International Nuclear Information System (INIS)

    Phelps, M.E.; Hoffman, E.J.; Sung-Cheng Huang; Kuhl, D.E.

    1981-01-01

    There are six commercial companies in the United States of America, Canada, Europe and Asia that have or are developing PCT programs. Although positron computed tomography (PCT) system designs are still evolving and all the complex issues of system optimization are still not completely defined, some design concepts have achieved general acceptance. Circumferential designs employing hexagonal, octagonal or circular geometries are preferred since they maximize the tomographic plane efficiency. Bismuth germanate has become the detector of choice because of its high efficiency (intrinsic photopeak and geometric through high packing densities) when the small detectors required for high spatial resolution are used. Caesium fluoride detectors are also being investigated because of their short coincidence time resolution and potential for time of flight measurements. Multiplane systems, consisting of stacked single plane geometries, have been developed to provide higher overall organ efficiency, with some compromise in image quality compared with a single plane system. The most poorly characterized aspect of multiplane systems is the slit and septa shielding design that has a large impact on random and scatter coincidences, count-rate capability, efficiency and uniformity of spatial resolution. Present PCT systems have spatial resolutions in the tomographic plane of about 8 to 17 mm and axial resolution of about 12 to 18 mm. PCT systems that have been or are now being developed are providing the means to demonstrate the unique capability of PCT to provide quantitative measurements of local biochemical and functional processes in man

  9. The computational design of Geological Disposal Technology Integration System

    International Nuclear Information System (INIS)

    Ishihara, Yoshinao; Iwamoto, Hiroshi; Kobayashi, Shigeki; Neyama, Atsushi; Endo, Shuji; Shindo, Tomonori

    2002-03-01

    In order to develop 'Geological Disposal Technology Integration System' that is intended to systematize as knowledge base for fundamental study, the computational design of an indispensable database and image processing function to 'Geological Disposal Technology Integration System' was done, the prototype was made for trial purposes, and the function was confirmed. (1) Database of Integration System which systematized necessary information and relating information as an examination of a whole of repository composition and managed were constructed, and the system function was constructed as a system composed of image processing, analytical information management, the repository component management, and the system security function. (2) The range of the data treated with this system and information was examined, the design examination of the database structure was done, and the design examination of the image processing function of the data preserved in an integrated database was done. (3) The prototype of the database concerning a basic function, the system operation interface, and the image processing function was manufactured to verify the feasibility of the 'Geological Disposal Technology Integration System' based on the result of the design examination and the function was confirmed. (author)

  10. Computer-based mechanical design of overhead lines

    Science.gov (United States)

    Rusinaru, D.; Bratu, C.; Dinu, R. C.; Manescu, L. G.

    2016-02-01

    Beside the performance, the safety level according to the actual standards is a compulsory condition for distribution grids’ operation. Some of the measures leading to improvement of the overhead lines reliability ask for installations’ modernization. The constraints imposed to the new lines components refer to the technical aspects as thermal stress or voltage drop, and look for economic efficiency, too. The mechanical sizing of the overhead lines is after all an optimization problem. More precisely, the task in designing of the overhead line profile is to size poles, cross-arms and stays and locate poles along a line route so that the total costs of the line's structure to be minimized and the technical and safety constraints to be fulfilled.The authors present in this paper an application for the Computer-Based Mechanical Design of the Overhead Lines and the features of the corresponding Visual Basic program, adjusted to the distribution lines. The constraints of the optimization problem are adjusted to the existing weather and loading conditions of Romania. The outputs of the software application for mechanical design of overhead lines are: the list of components chosen for the line: poles, cross-arms, stays; the list of conductor tension and forces for each pole, cross-arm and stay for different weather conditions; the line profile drawings.The main features of the mechanical overhead lines design software are interactivity, local optimization function and high-level user-interface

  11. 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)

  12. Computer-based Creativity Enhanced Conceptual Design Model for Non-routine Design of Mechanical Systems

    Institute of Scientific and Technical Information of China (English)

    LI Yutong; WANG Yuxin; DUFFY Alex H B

    2014-01-01

    Computer-based conceptual design for routine design has made great strides, yet non-routine design has not been given due attention, and it is still poorly automated. Considering that the function-behavior-structure(FBS) model is widely used for modeling the conceptual design process, a computer-based creativity enhanced conceptual design model(CECD) for non-routine design of mechanical systems is presented. In the model, the leaf functions in the FBS model are decomposed into and represented with fine-grain basic operation actions(BOA), and the corresponding BOA set in the function domain is then constructed. Choosing building blocks from the database, and expressing their multiple functions with BOAs, the BOA set in the structure domain is formed. Through rule-based dynamic partition of the BOA set in the function domain, many variants of regenerated functional schemes are generated. For enhancing the capability to introduce new design variables into the conceptual design process, and dig out more innovative physical structure schemes, the indirect function-structure matching strategy based on reconstructing the combined structure schemes is adopted. By adjusting the tightness of the partition rules and the granularity of the divided BOA subsets, and making full use of the main function and secondary functions of each basic structure in the process of reconstructing of the physical structures, new design variables and variants are introduced into the physical structure scheme reconstructing process, and a great number of simpler physical structure schemes to accomplish the overall function organically are figured out. The creativity enhanced conceptual design model presented has a dominant capability in introducing new deign variables in function domain and digging out simpler physical structures to accomplish the overall function, therefore it can be utilized to solve non-routine conceptual design problem.

  13. Computer-based creativity enhanced conceptual design model for non-routine design of mechanical systems

    Science.gov (United States)

    Li, Yutong; Wang, Yuxin; Duffy, Alex H. B.

    2014-11-01

    Computer-based conceptual design for routine design has made great strides, yet non-routine design has not been given due attention, and it is still poorly automated. Considering that the function-behavior-structure(FBS) model is widely used for modeling the conceptual design process, a computer-based creativity enhanced conceptual design model(CECD) for non-routine design of mechanical systems is presented. In the model, the leaf functions in the FBS model are decomposed into and represented with fine-grain basic operation actions(BOA), and the corresponding BOA set in the function domain is then constructed. Choosing building blocks from the database, and expressing their multiple functions with BOAs, the BOA set in the structure domain is formed. Through rule-based dynamic partition of the BOA set in the function domain, many variants of regenerated functional schemes are generated. For enhancing the capability to introduce new design variables into the conceptual design process, and dig out more innovative physical structure schemes, the indirect function-structure matching strategy based on reconstructing the combined structure schemes is adopted. By adjusting the tightness of the partition rules and the granularity of the divided BOA subsets, and making full use of the main function and secondary functions of each basic structure in the process of reconstructing of the physical structures, new design variables and variants are introduced into the physical structure scheme reconstructing process, and a great number of simpler physical structure schemes to accomplish the overall function organically are figured out. The creativity enhanced conceptual design model presented has a dominant capability in introducing new deign variables in function domain and digging out simpler physical structures to accomplish the overall function, therefore it can be utilized to solve non-routine conceptual design problem.

  14. An esthetics rehabilitation with computer-aided design/ computer-aided manufacturing technology.

    Science.gov (United States)

    Mazaro, Josá Vitor Quinelli; de Mello, Caroline Cantieri; Zavanelli, Adriana Cristina; Santiago, Joel Ferreira; Amoroso, Andressa Paschoal; Pellizzer, Eduardo Piza

    2014-07-01

    This paper describes a case of a rehabilitation involving Computer Aided Design/Computer Aided Manufacturing (CAD-CAM) system in implant supported and dental supported prostheses using zirconia as framework. The CAD-CAM technology has developed considerably over last few years, becoming a reality in dental practice. Among the widely used systems are the systems based on zirconia which demonstrate important physical and mechanical properties of high strength, adequate fracture toughness, biocompatibility and esthetics, and are indicated for unitary prosthetic restorations and posterior and anterior framework. All the modeling was performed by using CAD-CAM system and prostheses were cemented using resin cement best suited for each situation. The rehabilitation of the maxillary arch using zirconia framework demonstrated satisfactory esthetic and functional results after a 12-month control and revealed no biological and technical complications. This article shows the important of use technology CAD/CAM in the manufacture of dental prosthesis and implant-supported.

  15. Curation and Computational Design of Bioenergy-Related Metabolic Pathways

    Energy Technology Data Exchange (ETDEWEB)

    Karp, Peter D. [SRI International, Menlo Park, CA (United States)

    2014-09-12

    Pathway Tools is a systems-biology software package written by SRI International (SRI) that produces Pathway/Genome Databases (PGDBs) for organisms with a sequenced genome. Pathway Tools also provides a wide range of capabilities for analyzing predicted metabolic networks and user-generated omics data. More than 5,000 academic, industrial, and government groups have licensed Pathway Tools. This user community includes researchers at all three DOE bioenergy centers, as well as academic and industrial metabolic engineering (ME) groups. An integral part of the Pathway Tools software is MetaCyc, a large, multiorganism database of metabolic pathways and enzymes that SRI and its academic collaborators manually curate. This project included two main goals: I. Enhance the MetaCyc content of bioenergy-related enzymes and pathways. II. Develop computational tools for engineering metabolic pathways that satisfy specified design goals, in particular for bioenergy-related pathways. In part I, SRI proposed to significantly expand the coverage of bioenergy-related metabolic information in MetaCyc, followed by the generation of organism-specific PGDBs for all energy-relevant organisms sequenced at the DOE Joint Genome Institute (JGI). Part I objectives included: 1: Expand the content of MetaCyc to include bioenergy-related enzymes and pathways. 2: Enhance the Pathway Tools software to enable display of complex polymer degradation processes. 3: Create new PGDBs for the energy-related organisms sequenced by JGI, update existing PGDBs with new MetaCyc content, and make these data available to JBEI via the BioCyc website. In part II, SRI proposed to develop an efficient computational tool for the engineering of metabolic pathways. Part II objectives included: 4: Develop computational tools for generating metabolic pathways that satisfy specified design goals, enabling users to specify parameters such as starting and ending compounds, and preferred or disallowed intermediate compounds

  16. Fischer-Tropsch Synthesis on Multicomponent Catalysts: What Can We Learn from Computer Simulations?

    Directory of Open Access Journals (Sweden)

    José L. C. Fajín

    2015-01-01

    Full Text Available In this concise review paper, we will address recent studies based on the generalized-gradient approximation (GGA of the density functional theory (DFT and on the periodic slab approach devoted to the understanding of the Fischer-Tropsch synthesis process on transition metal catalysts. As it will be seen, this computational combination arises as a very adequate strategy for the study of the reaction mechanisms on transition metal surfaces under well-controlled conditions and allows separating the influence of different parameters, e.g., catalyst surface morphology and coverage, influence of co-adsorbates, among others, in the global catalytic processes. In fact, the computational studies can now compete with research employing modern experimental techniques since very efficient parallel computer codes and powerful computers enable the investigation of more realistic molecular systems in terms of size and composition and to explore the complexity of the potential energy surfaces connecting reactants, to intermediates, to products of reaction. In the case of the Fischer-Tropsch process, the calculations were used to complement experimental work and to clarify the reaction mechanisms on different catalyst models, as well as the influence of additional components and co-adsorbate species in catalyst activity and selectivity.

  17. Computer aided design of fast neutron therapy units

    International Nuclear Information System (INIS)

    Gileadi, A.E.; Gomberg, H.J.; Lampe, I.

    1980-01-01

    Conceptual design of a radiation-therapy unit using fusion neutrons is presently being considered by KMS Fusion, Inc. As part of this effort, a powerful and versatile computer code, TBEAM, has been developed which enables the user to determine physical characteristics of the fast neutron beam generated in the facility under consideration, using certain given design parameters of the facility as inputs. TBEAM uses the method of statistical sampling (Monte Carlo) to solve the space, time and energy dependent neutron transport equation relating to the conceptual design described by the user-supplied input parameters. The code traces the individual source neutrons as they propagate throughout the shield-collimator structure of the unit, and it keeps track of each interaction by type, position and energy. In its present version, TBEAM is applicable to homogeneous and laminated shields of spherical geometry, to collimator apertures of conical shape, and to neutrons emitted by point sources or such plate sources as are used in neutron generators of various types. TBEAM-generated results comparing the performance of point or plate sources in otherwise identical shield-collimator configurations are presented in numerical form. (H.K.)

  18. Electrostatic afocal-zoom lens design using computer optimization technique

    Energy Technology Data Exchange (ETDEWEB)

    Sise, Omer, E-mail: omersise@gmail.com

    2014-12-15

    Highlights: • We describe the detailed design of a five-element electrostatic afocal-zoom lens. • The simplex optimization is used to optimize lens voltages. • The method can be applied to multi-element electrostatic lenses. - Abstract: Electron optics is the key to the successful operation of electron collision experiments where well designed electrostatic lenses are needed to drive electron beam before and after the collision. In this work, the imaging properties and aberration analysis of an electrostatic afocal-zoom lens design were investigated using a computer optimization technique. We have found a whole new range of voltage combinations that has gone unnoticed until now. A full range of voltage ratios and spherical and chromatic aberration coefficients were systematically analyzed with a range of magnifications between 0.3 and 3.2. The grid-shadow evaluation was also employed to show the effect of spherical aberration. The technique is found to be useful for searching the optimal configuration in a multi-element lens system.

  19. The influence of heat exchanger design on the synthesis of heat exchanger networks

    Directory of Open Access Journals (Sweden)

    Liporace F.S.

    2000-01-01

    Full Text Available Heat exchanger network (HEN synthesis has been traditionally performed without accounting for a more detailed unit design, which is important since the final HEN may require unfeasible units. Recently, publications on this matter have appeared, as well as softwares that simultaneously perform synthesis and units design. However, these publications do not clearly show the influence of the new added features on the final HEN. Hence, this work aims at showing that units' design can strongly affect the final HEN. Improvements on heat transfer area and total annual cost estimations, which influence the HEN structural evolution, are the main responsible for that. It is also shown the influence of some design bounds settings, which can indicate an unfeasible unit design and, therefore, the need for a new match search or the maintenance of a loop. An example reported in the literature is used to illustrate the discussion.

  20. Guided synthesis of accumulative solutions for the conceptual design of an efficient stove working with biomass

    International Nuclear Information System (INIS)

    Álvarez Cabrales, Alexis; Gaskins Espinosa, Benjamín Gabriel; Pérez Rodríguez, Roberto; Simeón Monet, Rolando Esteban

    2014-01-01

    The conceptual design is closely related to a product functional structure and the search of solution principles for its definition. This work exposes an accumulative method for the traceability of the functional structure that implements the guided conceptual synthesis of solutions in the preliminary analysis of this designing process stage. The method constitutes a contribution to Pahls and Beitzs classic design model. In it, the functional information system is manipulated, providing the designer with a help so that he can examine the different solutions that are obtained, giving him the possibility of selecting the most convenient one. The guided analysis of the accumulative solutions synthesis is illustrated by means of the conceptual design of an efficient stove working with biomass. (author)

  1. Microdot - A Four-Bit Microcontroller Designed for Distributed Low-End Computing in Satellites

    National Research Council Canada - National Science Library

    2002-01-01

    .... An alternative design approach is a distributed network of small and low power microcontrollers designed for space that handle the computing requirements of each individual sensor and actuator...

  2. Modification of design methods to suit computer aided design of pumps

    International Nuclear Information System (INIS)

    Kumaraswamy, S.

    1994-01-01

    Engineering designs involve a large number of repetitive calculations to achieve optimisation. So, computers which are fast and accurate lend themselves as an aid for the design process. However, certain modifications in the steps of conventional design method become necessary for easier adaptation. In addition, it will be advantageous if the empirical coefficients of design are allowed to be chosen by the designer with prompting of ranges taken from design charts by the program itself. This paper describes two examples of modification in pump design. In the first case Anderson's area ratio method and Pfleiderer's Slip power methods are combined to achieve an integrated design of impeller and casing. The second case is the design of a Mixed flow pump impeller by considering it as an assembly of a number of radial flow pump impellers called part impellers. In addition, these modifications are useful in redesign for a different operating condition or in matching of impellers to existing casings. (author). 13 refs., 4 figs

  3. Rational design, synthesis, and pharmacological evaluation of 2-azanorbornane-3-exo,5-endo-dicarboxylic acid

    DEFF Research Database (Denmark)

    Bunch, Lennart; Liljefors, Tommy; Greenwood, Jeremy R

    2003-01-01

    conformationally restricted (S)-glutamic acid (Glu) analogue intended as a mimic of the folded Glu conformation. The synthesis of 1 was completed in its racemic form in eight steps from commercially available starting materials. As a key step, the first facially selective hydroboration of a 5-methylidene[2......The design and synthesis of conformationally restricted analogues of alpha-amino acids is an often used strategy in medicinal chemistry research. Here we present the rational design, synthesis, and pharmacological evaluation of 2-azanorbornane-3-exo,5-endo-dicarboxylic acid (1), a novel...... studies on native 2-amino-3-(3-hydroxy-5-methyl-4-isoxazolyl)propionic acid (AMPA) (IC(50) > 300 microM, [(3)H]AMPA) or kainic acid (IC(50) > 160 microM, [(3)H]kainic acid) receptors nor in binding studies on the cloned iGluR5,6 subtypes (IC(50) > 300 microM, [(3)H]kainic acid)....

  4. Virtual fragment preparation for computational fragment-based drug design.

    Science.gov (United States)

    Ludington, Jennifer L

    2015-01-01

    Fragment-based drug design (FBDD) has become an important component of the drug discovery process. The use of fragments can accelerate both the search for a hit molecule and the development of that hit into a lead molecule for clinical testing. In addition to experimental methodologies for FBDD such as NMR and X-ray Crystallography screens, computational techniques are playing an increasingly important role. The success of the computational simulations is due in large part to how the database of virtual fragments is prepared. In order to prepare the fragments appropriately it is necessary to understand how FBDD differs from other approaches and the issues inherent in building up molecules from smaller fragment pieces. The ultimate goal of these calculations is to link two or more simulated fragments into a molecule that has an experimental binding affinity consistent with the additive predicted binding affinities of the virtual fragments. Computationally predicting binding affinities is a complex process, with many opportunities for introducing error. Therefore, care should be taken with the fragment preparation procedure to avoid introducing additional inaccuracies.This chapter is focused on the preparation process used to create a virtual fragment database. Several key issues of fragment preparation which affect the accuracy of binding affinity predictions are discussed. The first issue is the selection of the two-dimensional atomic structure of the virtual fragment. Although the particular usage of the fragment can affect this choice (i.e., whether the fragment will be used for calibration, binding site characterization, hit identification, or lead optimization), general factors such as synthetic accessibility, size, and flexibility are major considerations in selecting the 2D structure. Other aspects of preparing the virtual fragments for simulation are the generation of three-dimensional conformations and the assignment of the associated atomic point charges.

  5. BUSINESS MODELLING AND DATABASE DESIGN IN CLOUD COMPUTING

    Directory of Open Access Journals (Sweden)

    Mihai-Constantin AVORNICULUI

    2015-04-01

    Full Text Available Electronic commerce is growing constantly from one year to another in the last decade, few are the areas that also register such a growth. It covers the exchanges of computerized data, but also electronic messaging, linear data banks and electronic transfer payment. Cloud computing, a relatively new concept and term, is a model of access services via the internet to distributed systems of configurable calculus resources at request which can be made available quickly with minimum management effort and intervention from the client and the provider. Behind an electronic commerce system in cloud there is a data base which contains the necessary information for the transactions in the system. Using business modelling, we get many benefits, which makes the design of the database used by electronic commerce systems in cloud considerably easier.

  6. Cosmic reionization on computers. I. Design and calibration of simulations

    Energy Technology Data Exchange (ETDEWEB)

    Gnedin, Nickolay Y., E-mail: gnedin@fnal.gov [Particle Astrophysics Center, Fermi National Accelerator Laboratory, Batavia, IL 60510 (United States)

    2014-09-20

    Cosmic Reionization On Computers is a long-term program of numerical simulations of cosmic reionization. Its goal is to model fully self-consistently (albeit not necessarily from the first principles) all relevant physics, from radiative transfer to gas dynamics and star formation, in simulation volumes of up to 100 comoving Mpc, and with spatial resolution approaching 100 pc in physical units. In this method paper, we describe our numerical method, the design of simulations, and the calibration of numerical parameters. Using several sets (ensembles) of simulations in 20 h {sup –1} Mpc and 40 h {sup –1} Mpc boxes with spatial resolution reaching 125 pc at z = 6, we are able to match the observed galaxy UV luminosity functions at all redshifts between 6 and 10, as well as obtain reasonable agreement with the observational measurements of the Gunn-Peterson optical depth at z < 6.

  7. SHMS-E PLC computer software design description

    International Nuclear Information System (INIS)

    Schneider, T.C.

    1998-01-01

    The Standard Hydrogen Monitoring System (SHMS) is designed to monitor the volume percent hydrogen concentration during potential gas releases from the Hanford underground waste storage tanks. A flexible gas continuous monitoring system was needed that could be expanded to measure gas compositions at both high and low sensitivities. For these reasons, a modified version of the SHMS (entitled SHMS-E) has been developed. The SHMS-E analytical (often referred to as SHMS-E+) measures gas concentrations in selectable ranges of approximately: Hydrogen (3-100,000 ppm); Nitrous Oxide (10-4,000 ppm); Ammonia (10-10,000 ppm) and Methane (10-4,000 ppm). The SHMS-E basic will monitor Hydrogen using electrochemical cells, but will not have the Microsensor Technology Inc. (MTI) dual-column gas chromatograph, B and K photo-acoustic spectrometer, and associated computers installed though they may be installed with minimal hardware changes in the future if needed

  8. Computational design analysis for deployment of cardiovascular stents

    International Nuclear Information System (INIS)

    Tammareddi, Sriram; Sun Guangyong; Li Qing

    2010-01-01

    Cardiovascular disease has become a major global healthcare problem. As one of the relatively new medical devices, stents offer a minimally-invasive surgical strategy to improve the quality of life for numerous cardiovascular disease patients. One of the key associative issues has been to understand the effect of stent structures on its deployment behaviour. This paper aims to develop a computational model for exploring the biomechanical responses to the change in stent geometrical parameters, namely the strut thickness and cross-link width of the Palmaz-Schatz stent. Explicit 3D dynamic finite element analysis was carried out to explore the sensitivity of these geometrical parameters on deployment performance, such as dog-boning, fore-shortening, and stent deformation over the load cycle. It has been found that an increase in stent thickness causes a sizeable rise in the load required to deform the stent to its target diameter, whilst reducing maximum dog-boning in the stent. An increase in the cross-link width showed that no change in the load is required to deform the stent to its target diameter, and there is no apparent correlation with dog-boning but an increased fore-shortening with increasing cross-link width. The computational modelling and analysis presented herein proves an effective way to refine or optimise the design of stent structures.

  9. Computer Aided Design of a Low-Cost Painting Robot

    Directory of Open Access Journals (Sweden)

    SYEDA MARIA KHATOON ZAIDI

    2017-10-01

    Full Text Available The application of robots or robotic systems for painting parts is becoming increasingly conventional; to improve reliability, productivity, consistency and to decrease waste. However, in Pakistan only highend Industries are able to afford the luxury of a robotic system for various purposes. In this study we propose an economical Painting Robot that a small-scale industry can install in their plant with ease. The importance of this robot is that being cost effective, it can easily be replaced in small manufacturing industries and therefore, eliminate health problems occurring to the individual in charge of painting parts on an everyday basis. To achieve this aim, the robot is made with local parts with only few exceptions, to cut costs; and the programming language is kept at a mediocre level. Image processing is used to establish object recognition and it can be programmed to paint various simple geometries. The robot is placed on a conveyer belt to maximize productivity. A four DoF (Degree of Freedom arm increases the working envelope and accessibility of painting different shaped parts with ease. This robot is capable of painting up, front, back, left and right sides of the part with a single colour. Initially CAD (Computer Aided Design models of the robot were developed which were analyzed, modified and improved to withstand loading condition and perform its task efficiently. After design selection, appropriate motors and materials were selected and the robot was developed. Throughout the development phase, minor problems and errors were fixed accordingly as they arose. Lastly the robot was integrated with the computer and image processing for autonomous control. The final results demonstrated that the robot is economical and reduces paint wastage.

  10. Computer aided design of a low-cost painting robot

    International Nuclear Information System (INIS)

    Zaidi, S.M.; Janejo, F.; Mujtaba, S.B.

    2017-01-01

    The application of robots or robotic systems for painting parts is becoming increasingly conventional; to improve reliability, productivity, consistency and to decrease waste. However, in Pakistan only highend Industries are able to afford the luxury of a robotic system for various purposes. In this study we propose an economical Painting Robot that a small-scale industry can install in their plant with ease. The importance of this robot is that being cost effective, it can easily be replaced in small manufacturing industries and therefore, eliminate health problems occurring to the individual in charge of painting parts on an everyday basis. To achieve this aim, the robot is made with local parts with only few exceptions, to cut costs; and the programming language is kept at a mediocre level. Image processing is used to establish object recognition and it can be programmed to paint various simple geometries. The robot is placed on a conveyer belt to maximize productivity. A four DoF (Degree of Freedom) arm increases the working envelope and accessibility of painting different shaped parts with ease. This robot is capable of painting up, front, back, left and right sides of the part with a single colour. Initially CAD (Computer Aided Design) models of the robot were developed which were analyzed, modified and improved to withstand loading condition and perform its task efficiently. After design selection, appropriate motors and materials were selected and the robot was developed. Throughout the development phase, minor problems and errors were fixed accordingly as they arose. Lastly the robot was integrated with the computer and image processing for autonomous control. The final results demonstrated that the robot is economical and reduces paint wastage. (author)

  11. Multidisciplinary Design Optimisation (MDO) Methods: Their Synergy with Computer Technology in the Design Process

    Science.gov (United States)

    Sobieszczanski-Sobieski, Jaroslaw

    1999-01-01

    The paper identifies speed, agility, human interface, generation of sensitivity information, task decomposition, and data transmission (including storage) as important attributes for a computer environment to have in order to support engineering design effectively. It is argued that when examined in terms of these attributes the presently available environment can be shown to be inadequate. A radical improvement is needed, and it may be achieved by combining new methods that have recently emerged from multidisciplinary design optimisation (MDO) with massively parallel processing computer technology. The caveat is that, for successful use of that technology in engineering computing, new paradigms for computing will have to be developed - specifically, innovative algorithms that are intrinsically parallel so that their performance scales up linearly with the number of processors. It may be speculated that the idea of simulating a complex behaviour by interaction of a large number of very simple models may be an inspiration for the above algorithms; the cellular automata are an example. Because of the long lead time needed to develop and mature new paradigms, development should begin now, even though the widespread availability of massively parallel processing is still a few years away.

  12. Multidisciplinary Design Optimization (MDO) Methods: Their Synergy with Computer Technology in Design Process

    Science.gov (United States)

    Sobieszczanski-Sobieski, Jaroslaw

    1998-01-01

    The paper identifies speed, agility, human interface, generation of sensitivity information, task decomposition, and data transmission (including storage) as important attributes for a computer environment to have in order to support engineering design effectively. It is argued that when examined in terms of these attributes the presently available environment can be shown to be inadequate a radical improvement is needed, and it may be achieved by combining new methods that have recently emerged from multidisciplinary design optimization (MDO) with massively parallel processing computer technology. The caveat is that, for successful use of that technology in engineering computing, new paradigms for computing will have to be developed - specifically, innovative algorithms that are intrinsically parallel so that their performance scales up linearly with the number of processors. It may be speculated that the idea of simulating a complex behavior by interaction of a large number of very simple models may be an inspiration for the above algorithms, the cellular automata are an example. Because of the long lead time needed to develop and mature new paradigms, development should be now, even though the widespread availability of massively parallel processing is still a few years away.

  13. An Automated Analysis-Synthesis Package for Design Optimization ...

    African Journals Online (AJOL)

    90 standards is developed for the design optimization of framed structures - continuous beams, plane and space trusses and rigid frames, grids and composite truss-rigid frames. The package will enable the structural engineer to effectively and ...

  14. Photonic band gap materials: design, synthesis, and applications

    International Nuclear Information System (INIS)

    John, S.

    2000-01-01

    Full text: Unlike semiconductors which facilitate the coherent propagation of electrons, photonic band gap (PBG) materials execute their novel functions through the coherent localization of photons. I review and discuss our recent synthesis of a large scale three-dimensional silicon photonic crystal with a complete photonic band gap near 1.5 microns. When a PBG material is doped with impurity atoms which have an electronic transition that lies within the gap, spontaneous emission of light from the atom is inhibited. Inside the gap, the photon forms a bound state to the atom. Outside the gap, radiative dynamics in the colored vacuum is highly non Markovian. I discuss the influence of these memory effects on laser action. When spontaneous emission is absent, the next order radiative effect (resonance dipole dipole interaction between atoms) must be incorporated leading to anomalous nonlinear optical effects which occur at a much lower threshold than in ordinary vacuum. I describe the collective switching of two-level atoms near a photonic band edge, by external laser field, from a passive state to one exhibiting population inversion. This effect is forbidden in ordinary vacuum. However, in the context of a PBG material, this effect may be utilized for an all-optical transistor. Finally, I discuss the prospects for a phase sensitive, single atom quantum memory device, onto which information may be written by an external laser pulse

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

    OpenAIRE

    Miller, Owen Dennis

    2012-01-01

    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....

  16. One-pot synthesis of water soluble iron nanoparticles using rationally-designed peptides and ligand release.

    Science.gov (United States)

    Papst, Stefanie; Cheong, Soshan; Banholzer, Moritz J; Brimble, Margaret A; Williams, David E; Tilley, Richard D

    2013-05-18

    Herein we report the rational design of new phosphopeptides for control of nucleation, growth and aggregation of water-soluble, superparamagnetic iron-iron oxide core-shell nanoparticles. The use of the designed peptides enables a one-pot synthesis that avoids utilizing unstable or toxic iron precursors, organic solvents, and the need for exchange of capping agent after synthesis of the NPs.

  17. Design, synthesis and biological evaluation of Erythrina alkaloid analogues as neuronal nicotinic acetylcholine receptor antagonists

    DEFF Research Database (Denmark)

    Crestey, François; Jensen, Anders A.; Borch, Morten

    2013-01-01

    The synthesis of a new series of Erythrina alkaloid analogues and their pharmacological characterization at various nicotine acetylcholine receptor (nAChR) subtypes are described. The compounds were designed to be simplified analogues of aromatic erythrinanes with the aim of obtaining subtype...

  18. Design and evaluation of a gesture driven wavefield synthesis auditory game

    DEFF Research Database (Denmark)

    Grani, Francesco; Paisa, Razvan; Banas, Jan Stian

    2016-01-01

    An auditory game has been developed as a part of research in Wavefield Synthesis. In order to design and implement this game, a number of technologies have been incorporated in the development process. By pairing motion capture with a WiiMote new dimension of movement input was achieved. We present...... an evaluation study where the game was assessed....

  19. Phenomena-based Process Synthesis and Design to achieve Process Intensification

    DEFF Research Database (Denmark)

    Lutze, Philip; Babi, Deenesh Kavi; Woodley, John

    2012-01-01

    at the lowest level of aggregation: phenomena. Therefore, in this paper, a phenomena-based synthesis/design methodology is presented. Using this methodology, a systematic identification of necessary and desirable (integrated) phenomena as well as generation and screening of phenomena-based flowsheet options...

  20. Design, synthesis and biological activity of novel peptidyl benzyl ketone FVIIa inhibitors

    DEFF Research Database (Denmark)

    Storgaard, Morten; Henriksen, Signe Teuber; Zaragoza, Florencio

    2011-01-01

    Herein is described the synthesis of a novel class of peptidyl FVIIa inhibitors having a C-terminal benzyl ketone group. This class is designed to be potentially suitable as stabilization agents of liquid formulations of rFVIIa, which is a serine protease used for the treatment of hemophilia...

  1. Design, synthesis, and characterization of novel fine-particle, unsupported catalysts for coal liquefaction

    Energy Technology Data Exchange (ETDEWEB)

    Klein, M.T.

    1991-12-30

    The purpose of this work is to investigate the kinetics-assisted design, synthesis and characterization of fme-pardcle, unsupported catalysts for coal liquefaction. The goal is to develop a fundamental understanding of coal catalysis and catalysts that will, in turn, allow for the specification of a novel optimal catalyst for coal liquefaction.

  2. Design and synthesis of multipurpose batch plant using a robust scheduling platform

    CSIR Research Space (South Africa)

    Seid, ER

    2013-10-01

    Full Text Available & Engineering Chemistry Research October 2012/ Vol. 52(46) Design and Synthesis of Multipurpose Batch Plants Using a Robust Scheduling Platform Esmael R. Seid † and Thokozani Majozi *†‡ † Department of Chemical Engineering, University of Pretoria...

  3. Microwave processing of a dental ceramic used in computer-aided design/computer-aided manufacturing.

    Science.gov (United States)

    Pendola, Martin; Saha, Subrata

    2015-01-01

    Because of their favorable mechanical properties and natural esthetics, ceramics are widely used in restorative dentistry. The conventional ceramic sintering process required for their use is usually slow, however, and the equipment has an elevated energy consumption. Sintering processes that use microwaves have several advantages compared to regular sintering: shorter processing times, lower energy consumption, and the capacity for volumetric heating. The objective of this study was to test the mechanical properties of a dental ceramic used in computer-aided design/computer-aided manufacturing (CAD/CAM) after the specimens were processed with microwave hybrid sintering. Density, hardness, and bending strength were measured. When ceramic specimens were sintered with microwaves, the processing times were reduced and protocols were simplified. Hardness was improved almost 20% compared to regular sintering, and flexural strength measurements suggested that specimens were approximately 50% stronger than specimens sintered in a conventional system. Microwave hybrid sintering may preserve or improve the mechanical properties of dental ceramics designed for CAD/CAM processing systems, reducing processing and waiting times.

  4. 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.

  5. Computational design of active, self-reinforcing gels.

    Science.gov (United States)

    Yashin, Victor V; Kuksenok, Olga; Balazs, Anna C

    2010-05-20

    Many living organisms have evolved a protective mechanism that allows them to reversibly alter their stiffness in response to mechanical contact. Using theoretical modeling, we design a mechanoresponsive polymer gel that exhibits a similar self-reinforcing behavior. We focus on cross-linked gels that contain Ru(terpy)(2) units, where both terpyridine ligands are grafted to the chains. The Ru(terpy)(2) complex forms additional, chemoresponsive cross-links that break and re-form in response to a repeated oxidation and reduction of the Ru. In our model, the periodic redox variations of the anchored metal ion are generated by the Belousov-Zhabotinsky (BZ) reaction. Our computer simulations reveal that compression of the BZ gel leads to a stiffening of the sample due to an increase in the cross-link density. These findings provide guidelines for designing biomimetic, active coatings that send out a signal when the system is impacted and use this signaling process to initiate the self-protecting behavior.

  6. Design of airborne wind turbine and computational fluid dynamics analysis

    Science.gov (United States)

    Anbreen, Faiqa

    Wind energy is a promising alternative to the depleting non-renewable sources. The height of the wind turbines becomes a constraint to their efficiency. Airborne wind turbine can reach much higher altitudes and produce higher power due to high wind velocity and energy density. The focus of this thesis is to design a shrouded airborne wind turbine, capable to generate 70 kW to propel a leisure boat with a capacity of 8-10 passengers. The idea of designing an airborne turbine is to take the advantage of higher velocities in the atmosphere. The Solidworks model has been analyzed numerically using Computational Fluid Dynamics (CFD) software StarCCM+. The Unsteady Reynolds Averaged Navier Stokes Simulation (URANS) with K-epsilon turbulence model has been selected, to study the physical properties of the flow, with emphasis on the performance of the turbine and the increase in air velocity at the throat. The analysis has been done using two ambient velocities of 12 m/s and 6 m/s. At 12 m/s inlet velocity, the velocity of air at the turbine has been recorded as 16 m/s. The power generated by the turbine is 61 kW. At inlet velocity of 6 m/s, the velocity of air at turbine increased to 10 m/s. The power generated by turbine is 25 kW.

  7. 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.

  8. 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.

  9. Design, Synthesis, and Antifouling Activity of Glucosamine-Based Isocyanides.

    Science.gov (United States)

    Umezawa, Taiki; Hasegawa, Yuki; Novita, Ira S; Suzuki, Junya; Morozumi, Tatsuya; Nogata, Yasuyuki; Yoshimura, Erina; Matsuda, Fuyuhiko

    2017-06-29

    Biofouling, an undesirable accumulation of organisms on sea-immersed structures such as ship hulls and fishing nets, is a serious economic issue whose effects include oil wastage and clogged nets. Organotin compounds were utilized since the 1960s as an antifouling material; however, the use of such compounds was later banned by the International Maritime Organization (IMO) due to their high toxicity toward marine organisms, resulting in masculinization and imposex. Since the ban, there have been extensive efforts to develop environmentally benign antifoulants. Natural antifouling products obtained from marine creatures have been the subject of considerable attention due to their potent antifouling activity and low toxicity. These antifouling compounds often contain isocyano groups, which are well known to have natural antifouling properties. On the basis of our previous total synthesis of natural isocyanoterpenoids, we envisaged the installation of an isocyano functional group onto glucosamine to produce an environmentally friendly antifouling material. This paper describes an effective synthetic method for various glucosamine-based isocyanides and evaluation of their antifouling activity and toxicity against cypris larvae of the barnacle Amphibalanus amphitrite . Glucosamine isocyanides with an ether functionality at the anomeric position exhibited potent antifouling activity, with EC 50 values below 1 μg/mL, without detectable toxicity even at a high concentration of 10 μg/mL. Two isocyanides had EC 50 values of 0.23 and 0.25 μg/mL, comparable to that of CuSO₄, which is used as a fouling inhibitor (EC 50 = 0.27 μg/mL).

  10. User involvement in the design of human-computer interactions: some similarities and differences between design approaches

    NARCIS (Netherlands)

    Bekker, M.M.; Long, J.B.

    1998-01-01

    This paper presents a general review of user involvement in the design of human-computer interactions, as advocated by a selection of different approaches to design. The selection comprises User-Centred Design, Participatory Design, Socio-Technical Design, Soft Systems Methodology, and Joint

  11. Computer Aided Design of Polygalacturonase II from Aspergillus niger

    Directory of Open Access Journals (Sweden)

    Ibrahim Ali Noorbatcha

    2011-12-01

    Full Text Available Pectin is a complex polysaccharide found in the cell walls of plants and consisting mainly of esterified D-galacturonic acid resides in α-(1-4 chain. In production of fruit juice, pectin contributes to fruit juice viscosity, thereby reducing the juice production and increasing the filtration time. Polygalacturonase improves the juice production process by rapid degradation of pectin. In this project we have designed a novel polygalacturonase enzyme using computer aided design approaches. The three dimension structure of polygalacturonase is first modeled on the basis of the known crystal structure. The active site in this enzyme is identified by manual and automated docking methods. Lamarckian genetic algorithm is used for automated docking and the active site is validated by comparing with existing experimental data. This is followed by in silico mutations of the enzymes and the automated docking process is repeated using the mutant enzymes. The strength of the binding of the ligands inside the active site is evaluated by computing the binding score using Potential Mean Force (PMF method. The in silico mutations R256Q and K258N are found to decrease the binding strength of the ligand at the active site, indicating lowering of enzyme activity, which is consistent with the experimental results. Hence in silico mutations can be used to design new polygalacturonase enzymes with improved enzyme activity.ABSTRAK: Pektin adalah polisakarida kompleks yang terdapat di dalam dinding sel tumbuhan dan sebahagian besarnya terdiri daripada asid D-galakturonik terester yang ditemui di dalam rantaian α-(1-4. Dalam penghasilan jus buah-buahan, pektin menyumbang dalam kepekatan jus buah-buahan, di mana ia mengurangkan penghasilan jus dan menambahkan masa penapisan. Poligalakturonase meningkatkan proses penghasilan jus dengan pemecahan pektin dengan cepat. Dalam projek ini, kami telah merangka satu enzim poligalakturonase baru dengan menggunakan pendekatan reka

  12. Design and synthesis of reactive separation systems. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Doherty, M.F.

    1992-12-31

    During the last decade there has been a rapid upturn in interest in reactive distillation. The chemical process industry recognizes the favorable economics of carrying out reaction simultaneously with distillation for certain classes of reacting systems, and many new processes have been built based on this technology. Interest is also increasing by academics and software vendors. Systematic design methods for reactive distillation systems have only recently begun to emerge. In this report we survey the available design techniques and point out the contributions made by our group at the University of Massachusetts.

  13. Systematic process synthesis and design methods for cost effective waste minimization

    International Nuclear Information System (INIS)

    Biegler, L.T.; Grossman, I.E.; Westerberg, A.W.

    1995-01-01

    We present progress on our work to develop synthesis methods to aid in the design of cost effective approaches to waste minimization. Work continues to combine the approaches of Douglas and coworkers and of Grossmann and coworkers on a hierarchical approach where bounding information allows it to fit within a mixed integer programming approach. We continue work on the synthesis of reactors and of flexible separation processes. In the first instance, we strive for methods we can use to reduce the production of potential pollutants, while in the second we look for ways to recover and recycle solvents

  14. Systematic process synthesis and design methods for cost effective waste minimization

    Energy Technology Data Exchange (ETDEWEB)

    Biegler, L.T.; Grossman, I.E.; Westerberg, A.W. [Carnegie Mellon Univ., Pittsburgh, PA (United States)

    1995-12-31

    We present progress on our work to develop synthesis methods to aid in the design of cost effective approaches to waste minimization. Work continues to combine the approaches of Douglas and coworkers and of Grossmann and coworkers on a hierarchical approach where bounding information allows it to fit within a mixed integer programming approach. We continue work on the synthesis of reactors and of flexible separation processes. In the first instance, we strive for methods we can use to reduce the production of potential pollutants, while in the second we look for ways to recover and recycle solvents.

  15. Structural higher education reform - design and evaluation: synthesis report

    NARCIS (Netherlands)

    File, Jonathan M.; Huisman, Jeroen; de Boer, Harry F.; Seeber, Marco; Vukasovic, Martina; Westerheijden, Donald F.

    2016-01-01

    This study analyses how different types of system-level (or ‘landscape’) structural reforms in higher education have been designed and implemented in selected higher education systems. In the 12 case studies that form the core of the project, the researchers examine reforms aimed at: - Increasing

  16. AN AUTOMATED ANALYSIS-SYNTHESIS PACKAGE FOR DESIGN ...

    African Journals Online (AJOL)

    continuous beams, plane and space trusses and rigidframes, grids and composite truss- rigid frames. The package ... equilibrium conditions and the general expression that forms the basis for the stiffness method for multiple ... Given preassigned parameters and loading conditions, find the vector of design variables. X = {X, ...

  17. Synthesis, biological activity and computational studies of novel azo-compounds

    International Nuclear Information System (INIS)

    Ashraf, J.; Murtaza, S.; Mughal, E.U.; Sadiq, A.

    2017-01-01

    In the present protocol, we report the synthesis and characterization of some novel azo-compounds starting from 4-methoxyaniline and 4-aminophenazone, which were diazotized at low temperature. 4-nitrophenol, 2-aminobenzoic acid, benzamide, 4-aminobenzoic acid, resorcinol, o-bromonitrobenzene and 2-nitroaniline were used as active aromatic coupling compounds for the second step. The synthesized compounds were investigated for their potential antibacterial activities by using disc diffusion method against Escherichia coli, Shigellasonnei, Streptococcus pyrogenes, Staphylococcus aureus and Neisseria gonorrhoeae strains. They were also subjected to antioxidant activities by using DPPH method. Results revealed that the compounds of 4-methoxyaniline and 4-aminophenazone showed good antibacterial activity against all strains, where as some azo-compounds have moderate to good antioxidant activities. Furthermore, these compounds were studied by computational analysis. (author)

  18. Synthesis and computer-aided structural investigation of potentially photochromic spirooxazines

    International Nuclear Information System (INIS)

    Chi, L.

    2000-03-01

    Quantum mechanical methods, PPP-MO and ZINDO, were used to predict the electronic spectra of the ring-opened forms and ring-closed forms respectively of a series of spirooxazines. Molecular mechanics was used to optimise the molecular geometry and to calculate the molecular final energy (steric energy) using the MM2 force field method. An all-valence-electron quantum mechanical method was employed to calculate the heats of formation using AM1 parameters, and the data were used to provide a measure of the stability of the molecules. This computer-aided structural investigation has provided an enhanced understanding of the spirooxazine system and methods with the potential to predict photochromic behaviour have emerged. The synthesis of a series of heterocyclic analogues of the well-known spironaphthoxazines based on quinolines, coumarin and pyrazolones were attempted. The properties of the compounds obtained were correlated with the results of the calculations. (author)

  19. A Behavioral Synthesis Frontend to the Haste/TiDE Design Flow

    DEFF Research Database (Denmark)

    Nielsen, Sune Fallgaard; Sparsø, Jens; Jensen, Jonas Braband

    2009-01-01

    This paper presents a complete design tool which performs automatic behavioral synthesis of asynchronous circuits (resource sharing, scheduling and binding). The tool targets a traditional control-datapath-style template architecture. Within the limitations set by this template architecture...... and a controller. The tool may be seen as an add-on to the Haste/TiDE tool flow, and it can be used to automatically optimize parts of a design and to quickly xplore alternative optimizations. The paper outlines the design flow, explains key elements of the design tool, and presents a number of benchmark results....

  20. Convergent and sequential synthesis designs: implications for conducting and reporting systematic reviews of qualitative and quantitative evidence.

    Science.gov (United States)

    Hong, Quan Nha; Pluye, Pierre; Bujold, Mathieu; Wassef, Maggy

    2017-03-23

    Systematic reviews of qualitative and quantitative evidence can provide a rich understanding of complex phenomena. This type of review is increasingly popular, has been used to provide a landscape of existing knowledge, and addresses the types of questions not usually covered in reviews relying solely on either quantitative or qualitative evidence. Although several typologies of synthesis designs have been developed, none have been tested on a large sample of reviews. The aim of this review of reviews was to identify and develop a typology of synthesis designs and methods that have been used and to propose strategies for synthesizing qualitative and quantitative evidence. A review of systematic reviews combining qualitative and quantitative evidence was performed. Six databases were searched from inception to December 2014. Reviews were included if they were systematic reviews combining qualitative and quantitative evidence. The included reviews were analyzed according to three concepts of synthesis processes: (a) synthesis methods, (b) sequence of data synthesis, and (c) integration of data and synthesis results. A total of 459 reviews were included. The analysis of this literature highlighted a lack of transparency in reporting how evidence was synthesized and a lack of consistency in the terminology used. Two main types of synthesis designs were identified: convergent and sequential synthesis designs. Within the convergent synthesis design, three subtypes were found: (a) data-based convergent synthesis design, where qualitative and quantitative evidence is analyzed together using the same synthesis method, (b) results-based convergent synthesis design, where qualitative and quantitative evidence is analyzed separately using different synthesis methods and results of both syntheses are integrated during a final synthesis, and (c) parallel-results convergent synthesis design consisting of independent syntheses of qualitative and quantitative evidence and an

  1. Design and Synthesis of Novel Discotic Liquid Crystals

    Science.gov (United States)

    Kayal, Himadri Sekhar

    Columnar mesophases of discotic liquid crystals (DLCs) have attracted much attention as organic semiconductors and have been tested as active materials in light-emitting diodes, photovoltaic solar cells, and field-effect transistors. However, devices based on DLCs have shown lower performance than devices based on polymeric and small molecule glass semiconductors, despite their superior charge conducting and advantages self-organizing properties. Most DLCs also require relatively complex processing conditions for the preparation of electronic devices, which is another significant disadvantage. Consequently, new types of DLCs are sought-after to overcome these limitations and described in this thesis are new types of discotic materials and their synthesis. Chapters 2 and 3 describe star-shaped discotic molecules for donor-acceptor columnar structures and as novel flexible core discotic molecules. Presented are the first examples of star-shaped heptamers of donor and acceptor discotic molecules which have six hexaalkoxy triphenylene ligands and a hexaazatriphenylene hexacarboxylate core or a hexaazatriphenylene hexaamide core. The hexaazatriphenylene cores were chosen because of their electron deficient character while the hexaalkoxy triphenylenes are known to be electron rich. Envisioned is the formation of super-columns in which the heptamers stack on top of each other and generate a material with electron acceptor and electron donor channels separated by aliphatic chains. This is an important difference to previously reported donor-acceptor star-shaped structures that were connected via conjugated linkers and do not form separate columnar stacks. Star-shaped DLCs based on small aromatic groups linked together by short flexible spacers may represent a novel type of discotic core structure that does not require peripheral flexible chains. Softening of the core by the spacer group is expected to sufficiently lower melting points and not interfere with the columnar

  2. Computational Modeling and High Performance Computing in Advanced Materials Processing, Synthesis, and Design

    Science.gov (United States)

    2014-12-07

    crack growth in both the Ni and Ni-Al at higher maximum applied strain during cyclic loading. Plastic deformation was found to dominate crack...I interlaminar fracture of composite laminates incorporating with ultra-thin fibrous sheets, Journal of Reinforced Plastics and Composites, Article...process and appHcations of electrospun fibers. Journal of Electrostatics, 35, 151-160, (1995). [18] Taylor G.: Disintegration of water drops in an

  3. Design, Synthesis and Antifungal Activity of Psoralen Derivatives

    Directory of Open Access Journals (Sweden)

    Xiang Yu

    2017-10-01

    Full Text Available A series of linear furanocoumarins with different substituents have been designed and synthesized. Their structures were confirmed by 1H-NMR spectroscopy, high resolution mass spectra (EI-MS, IR, and X-ray single-crystal diffraction. All of the target compounds were evaluated in vitro for their antifungal activity against Rhizoctorzia solani, Botrytis cinerea, Alternaria solani, Gibberella zeae, Cucumber anthrax, and Alternaria leaf spot at 100 μg/mL, and some of the designed compounds exhibited potential antifungal activities. Compound 3a (67.9% exhibited higher activity than the control Osthole (66.1% against Botrytis cinerea. Furthermore, compound 4b (62.4% represented equivalent antifungal activity as Osthole (69.5% against Rhizoctonia solani. The structure-activity relationship (SAR study demonstrates that linear furanocoumarin moiety has an important effect on the antifungal activity, promoting the idea of the coumarin ring as a framework that might be exploited in the future.

  4. Hybrid NN/SVM Computational System for Optimizing Designs

    Science.gov (United States)

    Rai, Man Mohan

    2009-01-01

    A computational method and system based on a hybrid of an artificial neural network (NN) and a support vector machine (SVM) (see figure) has been conceived as a means of maximizing or minimizing an objective function, optionally subject to one or more constraints. Such maximization or minimization could be performed, for example, to optimize solve a data-regression or data-classification problem or to optimize a design associated with a response function. A response function can be considered as a subset of a response surface, which is a surface in a vector space of design and performance parameters. A typical example of a design problem that the method and system can be used to solve is that of an airfoil, for which a response function could be the spatial distribution of pressure over the airfoil. In this example, the response surface would describe the pressure distribution as a function of the operating conditions and the geometric parameters of the airfoil. The use of NNs to analyze physical objects in order to optimize their responses under specified physical conditions is well known. NN analysis is suitable for multidimensional interpolation of data that lack structure and enables the representation and optimization of a succession of numerical solutions of increasing complexity or increasing fidelity to the real world. NN analysis is especially useful in helping to satisfy multiple design objectives. Feedforward NNs can be used to make estimates based on nonlinear mathematical models. One difficulty associated with use of a feedforward NN arises from the need for nonlinear optimization to determine connection weights among input, intermediate, and output variables. It can be very expensive to train an NN in cases in which it is necessary to model large amounts of information. Less widely known (in comparison with NNs) are support vector machines (SVMs), which were originally applied in statistical learning theory. In terms that are necessarily

  5. Design Guidance for Computer-Based Procedures for Field Workers

    Energy Technology Data Exchange (ETDEWEB)

    Oxstrand, Johanna [Idaho National Lab. (INL), Idaho Falls, ID (United States); Le Blanc, Katya [Idaho National Lab. (INL), Idaho Falls, ID (United States); Bly, Aaron [Idaho National Lab. (INL), Idaho Falls, ID (United States)

    2016-09-01

    Nearly all activities that involve human interaction with nuclear power plant systems are guided by procedures, instructions, or checklists. Paper-based procedures (PBPs) currently used by most utilities have a demonstrated history of ensuring safety; however, improving procedure use could yield significant savings in increased efficiency, as well as improved safety through human performance gains. The nuclear industry is constantly trying to find ways to decrease human error rates, especially human error rates associated with procedure use. As a step toward the goal of improving field workers’ procedure use and adherence and hence improve human performance and overall system reliability, the U.S. Department of Energy Light Water Reactor Sustainability (LWRS) Program researchers, together with the nuclear industry, have been investigating the possibility and feasibility of replacing current paper-based procedures with computer-based procedures (CBPs). PBPs have ensured safe operation of plants for decades, but limitations in paper-based systems do not allow them to reach the full potential for procedures to prevent human errors. The environment in a nuclear power plant is constantly changing, depending on current plant status and operating mode. PBPs, which are static by nature, are being applied to a constantly changing context. This constraint often results in PBPs that are written in a manner that is intended to cover many potential operating scenarios. Hence, the procedure layout forces the operator to search through a large amount of irrelevant information to locate the pieces of information relevant for the task and situation at hand, which has potential consequences of taking up valuable time when operators must be responding to the situation, and potentially leading operators down an incorrect response path. Other challenges related to use of PBPs are management of multiple procedures, place-keeping, finding the correct procedure for a task, and relying

  6. Computational design of protein interactions: designing proteins that neutralize influenza by inhibiting its hemagglutinin surface protein

    Science.gov (United States)

    Fleishman, Sarel

    2012-02-01

    Molecular recognition underlies all life processes. Design of interactions not seen in nature is a test of our understanding of molecular recognition and could unlock the vast potential of subtle control over molecular interaction networks, allowing the design of novel diagnostics and therapeutics for basic and applied research. We developed the first general method for designing protein interactions. The method starts by computing a region of high affinity interactions between dismembered amino acid residues and the target surface and then identifying proteins that can harbor these residues. Designs are tested experimentally for binding the target surface and successful ones are affinity matured using yeast cell surface display. Applied to the conserved stem region of influenza hemagglutinin we designed two unrelated proteins that, following affinity maturation, bound hemagglutinin at subnanomolar dissociation constants. Co-crystal structures of hemagglutinin bound to the two designed binders were within 1Angstrom RMSd of their models, validating the accuracy of the design strategy. One of the designed proteins inhibits the conformational changes that underlie hemagglutinin's cell-invasion functions and blocks virus infectivity in cell culture, suggesting that such proteins may in future serve as diagnostics and antivirals against a wide range of pathogenic influenza strains. We have used this method to obtain experimentally validated binders of several other target proteins, demonstrating the generality of the approach. We discuss the combination of modeling and high-throughput characterization of design variants which has been key to the success of this approach, as well as how we have used the data obtained in this project to enhance our understanding of molecular recognition. References: Science 332:816 JMB, in press Protein Sci 20:753

  7. 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.

  8. A TURBO-GENERATOR DESIGN SYNTHESIS BASED ON THE NUMERICAL-FIELD CALCULATIONS AT VARYING THE NUMBER OF STATOR SLOTS

    Directory of Open Access Journals (Sweden)

    V. I. Milykh

    2016-12-01

    Full Text Available Purpose. The work is dedicated to the presentation of the principle of construction and implementation of an automated synthesis system of the turbo-generator (TG electromagnetic system in the case of its modernization. This is done on the example of changing the number of the stator core slots. Methodology. The basis of the synthesis is a TG basic construction. Its structure includes the mathematical and physical-geometrical models, as well as the calculation model for the FEMM software environment, providing the numerical calculations of the magnetic fields and electromagnetic parameters of TG. The mathematical model links the changing and basic dimensions and parameters of the electromagnetic system, provided that the TG power parameters are ensured. The physical-geometrical model is the geometric mapping of the electromagnetic system with the specified physical properties of its elements. This model converts the TG electromagnetic system in a calculation model for the FEMM program. Results. Testing of the created synthesis system is carried out on the example of the 340 MW TG. The geometric, electromagnetic and power parameters of its basic construction and its new variants at the different numbers of the stator slots are compared. The harmonic analysis of the temporal function of the stator winding EMF is also made for the variants being compared. Originality. The mathematical model, relating the new and base parameters of TG at the changing of the number of the stator slots is created. A Lua script, providing the numerical-field calculations of the TG electromagnetic parameters in the FEMM software environment is worked out. Construction of the constructive and calculation models, the numerical-field calculations and delivery of results are performed by a computer automatically, that ensures high efficiency of the TG design process. Practical value. The considered version of the TG modernization on the example of changing the number of the

  9. Synthesis of radiolabelled aryl azides from diazonium salts: experimental and computational results permit the identification of the preferred mechanism.

    Science.gov (United States)

    Joshi, Sameer M; de Cózar, Abel; Gómez-Vallejo, Vanessa; Koziorowski, Jacek; Llop, Jordi; Cossío, Fernando P

    2015-05-28

    Experimental and computational studies on the formation of aryl azides from the corresponding diazonium salts support a stepwise mechanism via acyclic zwitterionic intermediates. The low energy barriers associated with both transition structures are compatible with very fast and efficient processes, thus making this method suitable for the chemical synthesis of radiolabelled aryl azides.

  10. Design of Computer Fault Diagnosis and Troubleshooting System ...

    African Journals Online (AJOL)

    PROF. O. E. OSUAGWU

    2013-12-01

    Dec 1, 2013 ... 2Department of Computer Science. Cross River University ... owners in dealing with their computer problems especially when the time is limited and human expert is not ..... questions with the system responding to each of the ...

  11. Designing an Assistant System Encouraging Ergonomic Computer Usage

    Directory of Open Access Journals (Sweden)

    Hüseyin GÜRÜLER

    2017-12-01

    Full Text Available Today, people of almost every age group are users of computers and computer aided systems. Technology makes our life easier, but it can also threaten our health. In recent years, one of the main causes of the proliferation of diseases such as lower back pain, neck pain or hernia, Arthritis, visual disturbances and obesity is wrong computer usage. The widespread use of computers also increases these findings. The purpose of this study is to direct computer users to use computers more carefully in terms of ergonomics. The user-interactive system developed for this purpose controls distance of the user to the screen and calculates the look angle and the time spent looking at the screen and provides audio or text format warning when necessary. It is thought that this system will reduce the health problems caused by the frequency of computer usage by encouraging individuals to use computers ergonomically.

  12. Designing Educational Games for Computer Programming: A Holistic Framework

    Science.gov (United States)

    Malliarakis, Christos; Satratzemi, Maya; Xinogalos, Stelios

    2014-01-01

    Computer science is continuously evolving during the past decades. This has also brought forth new knowledge that should be incorporated and new learning strategies must be adopted for the successful teaching of all sub-domains. For example, computer programming is a vital knowledge area within computer science with constantly changing curriculum…

  13. Interface design of VSOP'94 computer code for safety analysis

    International Nuclear Information System (INIS)

    Natsir, Khairina; Andiwijayakusuma, D.; Wahanani, Nursinta Adi; Yazid, Putranto Ilham

    2014-01-01

    Today, most software applications, also in the nuclear field, come with a graphical user interface. VSOP'94 (Very Superior Old Program), was designed to simplify the process of performing reactor simulation. VSOP is a integrated code system to simulate the life history of a nuclear reactor that is devoted in education and research. One advantage of VSOP program is its ability to calculate the neutron spectrum estimation, fuel cycle, 2-D diffusion, resonance integral, estimation of reactors fuel costs, and integrated thermal hydraulics. VSOP also can be used to comparative studies and simulation of reactor safety. However, existing VSOP is a conventional program, which was developed using Fortran 65 and have several problems in using it, for example, it is only operated on Dec Alpha mainframe platforms and provide text-based output, difficult to use, especially in data preparation and interpretation of results. We develop a GUI-VSOP, which is an interface program to facilitate the preparation of data, run the VSOP code and read the results in a more user friendly way and useable on the Personal 'Computer (PC). Modifications include the development of interfaces on preprocessing, processing and postprocessing. GUI-based interface for preprocessing aims to provide a convenience way in preparing data. Processing interface is intended to provide convenience in configuring input files and libraries and do compiling VSOP code. Postprocessing interface designed to visualized the VSOP output in table and graphic forms. GUI-VSOP expected to be useful to simplify and speed up the process and analysis of safety aspects

  14. Interface design of VSOP'94 computer code for safety analysis

    Science.gov (United States)

    Natsir, Khairina; Yazid, Putranto Ilham; Andiwijayakusuma, D.; Wahanani, Nursinta Adi

    2014-09-01

    Today, most software applications, also in the nuclear field, come with a graphical user interface. VSOP'94 (Very Superior Old Program), was designed to simplify the process of performing reactor simulation. VSOP is a integrated code system to simulate the life history of a nuclear reactor that is devoted in education and research. One advantage of VSOP program is its ability to calculate the neutron spectrum estimation, fuel cycle, 2-D diffusion, resonance integral, estimation of reactors fuel costs, and integrated thermal hydraulics. VSOP also can be used to comparative studies and simulation of reactor safety. However, existing VSOP is a conventional program, which was developed using Fortran 65 and have several problems in using it, for example, it is only operated on Dec Alpha mainframe platforms and provide text-based output, difficult to use, especially in data preparation and interpretation of results. We develop a GUI-VSOP, which is an interface program to facilitate the preparation of data, run the VSOP code and read the results in a more user friendly way and useable on the Personal 'Computer (PC). Modifications include the development of interfaces on preprocessing, processing and postprocessing. GUI-based interface for preprocessing aims to provide a convenience way in preparing data. Processing interface is intended to provide convenience in configuring input files and libraries and do compiling VSOP code. Postprocessing interface designed to visualized the VSOP output in table and graphic forms. GUI-VSOP expected to be useful to simplify and speed up the process and analysis of safety aspects.

  15. 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.

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

    Science.gov (United States)

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

    2017-07-01

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

  17. A review of computer-aided design/computer-aided manufacture techniques for removable denture fabrication

    Science.gov (United States)

    Bilgin, Mehmet Selim; Baytaroğlu, Ebru Nur; Erdem, Ali; Dilber, Erhan

    2016-01-01

    The aim of this review was to investigate usage of computer-aided design/computer-aided manufacture (CAD/CAM) such as milling and rapid prototyping (RP) technologies for removable denture fabrication. An electronic search was conducted in the PubMed/MEDLINE, ScienceDirect, Google Scholar, and Web of Science databases. Databases were searched from 1987 to 2014. The search was performed using a variety of keywords including CAD/CAM, complete/partial dentures, RP, rapid manufacturing, digitally designed, milled, computerized, and machined. The identified developments (in chronological order), techniques, advantages, and disadvantages of CAD/CAM and RP for removable denture fabrication are summarized. Using a variety of keywords and aiming to find the topic, 78 publications were initially searched. For the main topic, the abstract of these 78 articles were scanned, and 52 publications were selected for reading in detail. Full-text of these articles was gained and searched in detail. Totally, 40 articles that discussed the techniques, advantages, and disadvantages of CAD/CAM and RP for removable denture fabrication and the articles were incorporated in this review. Totally, 16 of the papers summarized in the table. Following review of all relevant publications, it can be concluded that current innovations and technological developments of CAD/CAM and RP allow the digitally planning and manufacturing of removable dentures from start to finish. As a result according to the literature review CAD/CAM techniques and supportive maxillomandibular relationship transfer devices are growing fast. In the close future, fabricating removable dentures will become medical informatics instead of needing a technical staff and procedures. However the methods have several limitations for now. PMID:27095912

  18. Heuristic lipophilicity potential for computer-aided rational drug design

    Science.gov (United States)

    Du, Qishi; Arteca, Gustavo A.; Mezey, Paul G.

    1997-09-01

    In this contribution we suggest a heuristic molecular lipophilicitypotential (HMLP), which is a structure-based technique requiring noempirical indices of atomic lipophilicity. The input data used in thisapproach are molecular geometries and molecular surfaces. The HMLP is amodified electrostatic potential, combined with the averaged influences fromthe molecular environment. Quantum mechanics is used to calculate theelectron density function ρ(r) and the electrostatic potential V(r), andfrom this information a lipophilicity potential L(r) is generated. The HMLPis a unified lipophilicity and hydrophilicity potential. The interactions ofdipole and multipole moments, hydrogen bonds, and charged atoms in amolecule are included in the hydrophilic interactions in this model. TheHMLP is used to study hydrogen bonds and water-octanol partitioncoefficients in several examples. The calculated results show that the HMLPgives qualitatively and quantitatively correct, as well as chemicallyreasonable, results in cases where comparisons are available. Thesecomparisons indicate that the HMLP has advantages over the empiricallipophilicity potential in many aspects. The HMLP is a three-dimensional andeasily visualizable representation of molecular lipophilicity, suggested asa potential tool in computer-aided three-dimensional drug design.

  19. A New Language Design for Prototyping Numerical Computation

    Directory of Open Access Journals (Sweden)

    Thomas Derby

    1996-01-01

    Full Text Available To naturally and conveniently express numerical algorithms, considerable expressive power is needed in the languages in which they are implemented. The language Matlab is widely used by numerical analysts for this reason. Expressiveness or ease-of-use can also result in a loss of efficiency, as is the case with Matlab. In particular, because numerical analysts are highly interested in the performance of their algorithms, prototypes are still often implemented in languages such as Fortran. In this article we describe a language design that is intended to both provide expressiveness for numerical computation, and at the same time provide performance guarantees. In our language, EQ, we attempt to include both syntactic and semantic features that correspond closely to the programmer's model of the problem, including unordered equations, large-granularity state transitions, and matrix notation. The resulting language does not fit into standard language categories such as functional or imperative but has features of both paradigms. We also introduce the notion of language dependability, which is the idea that a language should guarantee that certain program transformations are performed by all implementations. We first describe the interesting features of EQ, and then present three examples of algorithms written using it. We also provide encouraging performance results from an initial implementation of our language.

  20. Computational Fluid Dynamics Analysis of Flexible Duct Junction Box Design

    Energy Technology Data Exchange (ETDEWEB)

    Beach, Robert [IBACOS Inc., Pittsburgh, PA (United States); Prahl, Duncan [IBACOS Inc., Pittsburgh, PA (United States); Lange, Rich [IBACOS Inc., Pittsburgh, PA (United States)

    2013-12-01

    IBACOS explored the relationships between pressure and physical configurations of flexible duct junction boxes by using computational fluid dynamics (CFD) simulations to predict individual box parameters and total system pressure, thereby ensuring improved HVAC performance. Current Air Conditioning Contractors of America (ACCA) guidance (Group 11, Appendix 3, ACCA Manual D, Rutkowski 2009) allows for unconstrained variation in the number of takeoffs, box sizes, and takeoff locations. The only variables currently used in selecting an equivalent length (EL) are velocity of air in the duct and friction rate, given the first takeoff is located at least twice its diameter away from the inlet. This condition does not account for other factors impacting pressure loss across these types of fittings. For each simulation, the IBACOS team converted pressure loss within a box to an EL to compare variation in ACCA Manual D guidance to the simulated variation. IBACOS chose cases to represent flows reasonably correlating to flows typically encountered in the field and analyzed differences in total pressure due to increases in number and location of takeoffs, box dimensions, and velocity of air, and whether an entrance fitting is included. The team also calculated additional balancing losses for all cases due to discrepancies between intended outlet flows and natural flow splits created by the fitting. In certain asymmetrical cases, the balancing losses were significantly higher than symmetrical cases where the natural splits were close to the targets. Thus, IBACOS has shown additional design constraints that can ensure better system performance.