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.

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.

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.

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...

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...

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....

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

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...

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.

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.

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)

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

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.

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

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....

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

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

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...

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...

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)

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.

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

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.

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

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...

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...

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

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.

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.

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.

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)

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...

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

Biomimetic design processes in architecture: morphogenetic and evolutionary computational design

International Nuclear Information System (INIS)

Menges, Achim

2012-01-01

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

Computational 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.

Digital design and computer architecture

CERN Document Server

Harris, David

2010-01-01

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

The 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.

Hybrid design tools for conceptual design and design engineering processes: bridging the design gap: towards an intuitive design tool

NARCIS (Netherlands)

Wendrich, Robert E.

2016-01-01

Hybrid Design Tools; Representation; Computational Synthesis. Non-linear, non-explicit, non-standard thinking and ambiguity in design tools has a great impact on enhancement of creativity during ideation and conceptualization. Tacit-tangible representation based on a mere idiosyncratic and

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

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...

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...

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

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.

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.

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.

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.

Sequential logic analysis and synthesis

CERN Document Server

Cavanagh, Joseph

2007-01-01

Until now, there was no single resource for actual digital system design. Using both basic and advanced concepts, Sequential Logic: Analysis and Synthesis offers a thorough exposition of the analysis and synthesis of both synchronous and asynchronous sequential machines. With 25 years of experience in designing computing equipment, the author stresses the practical design of state machines. He clearly delineates each step of the structured and rigorous design principles that can be applied to practical applications. The book begins by reviewing the analysis of combinatorial logic and Boolean a

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...

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

Exact Synthesis of Reversible Circuits Using A* Algorithm

Science.gov (United States)

Datta, K.; Rathi, G. K.; Sengupta, I.; Rahaman, H.

2015-06-01

With the growing emphasis on low-power design methodologies, and the result that theoretical zero power dissipation is possible only if computations are information lossless, design and synthesis of reversible logic circuits have become very important in recent years. Reversible logic circuits are also important in the context of quantum computing, where the basic operations are reversible in nature. Several synthesis methodologies for reversible circuits have been reported. Some of these methods are termed as exact, where the motivation is to get the minimum-gate realization for a given reversible function. These methods are computationally very intensive, and are able to synthesize only very small functions. There are other methods based on function transformations or higher-level representation of functions like binary decision diagrams or exclusive-or sum-of-products, that are able to handle much larger circuits without any guarantee of optimality or near-optimality. Design of exact synthesis algorithms is interesting in this context, because they set some kind of benchmarks against which other methods can be compared. This paper proposes an exact synthesis approach based on an iterative deepening version of the A* algorithm using the multiple-control Toffoli gate library. Experimental results are presented with comparisons with other exact and some heuristic based synthesis approaches.

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...

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....

Computer Applications in the Design Process.

Science.gov (United States)

Winchip, Susan

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

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

Science.gov (United States)

Schoolcraft Coll., Livonia, MI.

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

Interactive design computation : A case study on quantum design paradigm

NARCIS (Netherlands)

Feng, H.

2013-01-01

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

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.

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

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

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...

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.

Computational Design Modelling : Proceedings of the Design Modelling Symposium

CERN Document Server

Kilian, Axel; Palz, Norbert; Scheurer, Fabian

2012-01-01

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

Computer aided design of solonoid magnets

Energy Technology Data Exchange (ETDEWEB)

DeOlivares, J.M.

1978-06-01

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

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.

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

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.

Optical Design Using Small Dedicated Computers

Science.gov (United States)

Sinclair, Douglas C.

1980-09-01

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

de novo computational enzyme design.

Science.gov (United States)

Zanghellini, Alexandre

2014-10-01

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

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...

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...

Computer code development plant for SMART design

International Nuclear Information System (INIS)

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

1999-03-01

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

Computer code development plant for SMART design

Energy Technology Data Exchange (ETDEWEB)

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

1999-03-01

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

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, ...

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).

Advanced topics in security computer system design

International Nuclear Information System (INIS)

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

1989-01-01

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

Fundamentals of computer architecture and design

CERN Document Server

Bindal, Ahmet

2017-01-01

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

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...

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

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.

Computer-Aided Drug Design in Epigenetics

Science.gov (United States)

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

2018-03-01

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

Computer-Aided Drug Design in Epigenetics

Science.gov (United States)

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

2018-01-01

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

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…

Computer-Aided Drug Design in Epigenetics

Directory of Open Access Journals (Sweden)

Wenchao Lu

2018-03-01

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

Office ergonomics: deficiencies in computer workstation design.

Science.gov (United States)

Shikdar, Ashraf A; Al-Kindi, Mahmoud A

2007-01-01

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

Computers as components principles of embedded computing system design

CERN Document Server

Wolf, Marilyn

2012-01-01

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

Kinematic synthesis of adjustable robotic mechanisms

Science.gov (United States)

Chuenchom, Thatchai

1993-01-01

Conventional hard automation, such as a linkage-based or a cam-driven system, provides high speed capability and repeatability but not the flexibility required in many industrial applications. The conventional mechanisms, that are typically single-degree-of-freedom systems, are being increasingly replaced by multi-degree-of-freedom multi-actuators driven by logic controllers. Although this new trend in sophistication provides greatly enhanced flexibility, there are many instances where the flexibility needs are exaggerated and the associated complexity is unnecessary. Traditional mechanism-based hard automation, on the other hand, neither can fulfill multi-task requirements nor are cost-effective mainly due to lack of methods and tools to design-in flexibility. This dissertation attempts to bridge this technological gap by developing Adjustable Robotic Mechanisms (ARM's) or 'programmable mechanisms' as a middle ground between high speed hard automation and expensive serial jointed-arm robots. This research introduces the concept of adjustable robotic mechanisms towards cost-effective manufacturing automation. A generalized analytical synthesis technique has been developed to support the computational design of ARM's that lays the theoretical foundation for synthesis of adjustable mechanisms. The synthesis method developed in this dissertation, called generalized adjustable dyad and triad synthesis, advances the well-known Burmester theory in kinematics to a new level. While this method provides planar solutions, a novel patented scheme is utilized for converting prescribed three-dimensional motion specifications into sets of planar projections. This provides an analytical and a computational tool for designing adjustable mechanisms that satisfy multiple sets of three-dimensional motion specifications. Several design issues were addressed, including adjustable parameter identification, branching defect, and mechanical errors. An efficient mathematical scheme for

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.

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.

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.

Machine-learned and codified synthesis parameters of oxide materials

Science.gov (United States)

Kim, Edward; Huang, Kevin; Tomala, Alex; Matthews, Sara; Strubell, Emma; Saunders, Adam; McCallum, Andrew; Olivetti, Elsa

2017-09-01

Predictive materials design has rapidly accelerated in recent years with the advent of large-scale resources, such as materials structure and property databases generated by ab initio computations. In the absence of analogous ab initio frameworks for materials synthesis, high-throughput and machine learning techniques have recently been harnessed to generate synthesis strategies for select materials of interest. Still, a community-accessible, autonomously-compiled synthesis planning resource which spans across materials systems has not yet been developed. In this work, we present a collection of aggregated synthesis parameters computed using the text contained within over 640,000 journal articles using state-of-the-art natural language processing and machine learning techniques. We provide a dataset of synthesis parameters, compiled autonomously across 30 different oxide systems, in a format optimized for planning novel syntheses of materials.

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.

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.

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

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 ...

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

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.

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

Diseño de mecanismos de palancas asistido por computadora. // Computer Aided Design of lever mechanisms.

Directory of Open Access Journals (Sweden)

J. L. Betancourt Herrera

2001-07-01

Full Text Available En la práctica del diseño industrial hay múltiples problemas que requieren de la creación de un mecanismo concaracterísticas de movimiento peculiares. La elección de un método que permita la síntesis estructural, el planteamiento ysolución de las ecuaciones correspondientes, requeridas para el análisis cinemático de los mecanismos de palancas, en unaforma clara y simple, es un problema muy complejo de resolver en sentido general.Tomando como referencia la teoría para la formación de los grupos de Assur, el autor desarrolló el método de los gruposestructurales y sobre esta base el software DSM (Diseño y Simulación de Mecanismos, que es la herramienta de cómputopropuesta para apoyar al diseñador en el proceso de Diseño Cualitativo de Mecanismos de Palancas Asistido porComputadora, que consiste en un proceso iterativo entre síntesis y análisis con el que se pueden obtener los resultados de lavariación de la estructura de un mecanismo y de sus parámetros fundamentales, prácticamente en tiempo real.En el presente trabajo se definen y ejemplifican los conceptos y elementos principales relacionados con el diseñocualitativo de mecanismos de palancas asistido por computadora.Palabras claves: CAD, mecanismos de palancas, diseño industrial, análisis cinemático, síntesis estructural.___________________________________________________________________________AbstractThere are series of problems in industrial design practice that require a mechanism with specific characteristic movement.Selecting a method for achieving a clear and simple structural synthesis and cinematic analysis of lever mechanisms isgenerally understood as a hard-solving problem. Based on Assur´s Group Forming Theory, the author developed theStructural Groups Method and the DSM software (Design and Simulation of Mechanisms. This software is a tool intendedto help designers in the process of Computer Assisted Qualitative Design of Lever Mechanisms. It consists

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...

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

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

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...

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

Energy Technology Data Exchange (ETDEWEB)

Montejo-Garai, Jose R., E-mail: jr@etc.upm.es [Departamento de Electromagnetismo y Teoria de Circuitos, Universidad Politecnica de Madrid, Ciudad Universitaria s/n, Madrid 20840 (Spain); Leal-Sevillano, Carlos A. [Departamento de Electromagnetismo y Teoria de Circuitos, Universidad Politecnica de Madrid, Ciudad Universitaria s/n, Madrid 20840 (Spain); Ruiz-Cruz, Jorge A. [Escuela Politecnica Superior, Universidad Autonoma de Madrid, C/Fco. Tomas y Valiente 11, Madrid 28409 (Spain); Rebollar, Jesus M. [Departamento de Electromagnetismo y Teoria de Circuitos, Universidad Politecnica de Madrid, Ciudad Universitaria s/n, Madrid 20840 (Spain); Estrada, Teresa [T. Laboratorio Nacional de Fusion, Asociacion Euratom-CIEMAT, Madrid 28040 (Spain)

2012-09-15

Highlights: Black-Right-Pointing-Pointer A rigorous systematic design process based on circuit synthesis is proposed for band-stop filters. Black-Right-Pointing-Pointer The new compact E-plane waveguide structure reduces drastically the unwanted resonances in a very large pass band. Black-Right-Pointing-Pointer The manufacturing process together with the computation effort is significantly reduced. Black-Right-Pointing-Pointer 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.

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.

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

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)

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)

Designing with computers at Lawrence Berkeley Laboratory

International Nuclear Information System (INIS)

Colonas, J.S.

1974-10-01

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

Computer aided product design

DEFF Research Database (Denmark)

Constantinou, Leonidas; Bagherpour, Khosrow; Gani, Rafiqul

1996-01-01

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

An Evolutionary Approach for Robust Layout Synthesis of MEMS

DEFF Research Database (Denmark)

Fan, Zhun; Wang, Jiachuan; Goodman, Erik

2005-01-01

The paper introduces a robust design method for layout synthesis of MEM resonators subject to inherent geometric uncertainties such as the fabrication error on the sidewall of the structure. The robust design problem is formulated as a multi-objective constrained optimisation problem after certain...... assumptions and treated with multiobjective genetic algorithm (MOGA), a special type of evolutionary computing approaches. Case study based on layout synthesis of a comb-driven MEM resonator shows that the approach proposed in this paper can lead to design results that meet the target performance and are less...

Computer Aided Solvent Selection and Design Framework

DEFF Research Database (Denmark)

Mitrofanov, Igor; Conte, Elisa; Abildskov, Jens

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

Computer Aided Drug Design: Success and Limitations.

Science.gov (United States)

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

2016-01-01

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

Integrated computer aided design simulation and manufacture

OpenAIRE

Diko, Faek

1989-01-01

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

Performative Computation-aided Design Optimization

Directory of Open Access Journals (Sweden)

Ming Tang

2012-12-01

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

Analysis and Synthesis of Communication-Intensive Heterogeneous Real-Time Systems

DEFF Research Database (Denmark)

Pop, Paul

2003-01-01

Embedded computer systems are now everywhere: from alarm clocks to PDAs, from mobile phones to cars, almost all the devices we use are controlled by embedded computer systems. An important class of embedded computer systems is that of real-time systems, which have to fulfill strict timing...... requirements. As realtime systems become more complex, they are often implemented using distributed heterogeneous architectures. The main objective of this thesis is to develop analysis and synthesis methods for communication-intensive heterogeneous hard real-time systems. The systems are heterogeneous...... is the synthesis of the communication infrastructure, which has a significant impact on the overall system performance and cost. To reduce the time-to-market of products, the design of real-time systems seldom starts from scratch. Typically, designers start from an already existing system, running certain...

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.

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.

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).

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.

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…

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....

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

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.)

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

A computer-aided approach for achieving sustainable process design by process intensification

DEFF Research Database (Denmark)

Anantasarn, Nateetorn; Suriyapraphadilok, Uthaiporn; Babi, Deenesh Kavi

2017-01-01

to generate flowsheet alternatives that satisfy the design targets thereby, minimizing and/or eliminating the process hot-spots. The application of the framework is highlighted through the production of para-xylene via toluene methylation where more sustainable flowsheet alternatives that consist of hybrid......Process intensification can be applied to achieve sustainable process design. In this paper, a systematic, 3-stage synthesis-intensification framework is applied to achieve more sustainable design. In stage 1, the synthesis stage, an objective function and design constraints are defined and a base...... case is synthesized. In stage 2, the design and analysis stage, the base case is analyzed using economic and environmental analyses to identify process hot-spots that are translated into design targets. In stage 3, the innovation design stage, phenomena-based process intensification is performed...

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. 

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.

Sustainable Process Synthesis-Intensification

DEFF Research Database (Denmark)

Babi, Deenesh Kavi

The chemical and biochemical industry needs major reductions in energy consumption, waste generation, number of equipment used in the construction of plants and capital/operational cost. These required reductions can be addressed through process intensification that is the efficient use of raw....... Therefore sustainable process design can be achieved by performing process syn-thesis and process intensification together. The main contribution of this work is the development of a systematic computer-aided multi-scale, multi-level framework for performing process synthesis-intensification that aims...... designs that otherwise could not be found from the higher scales. The framework is applied to three case studies related to the chemical and bioprocess industry in order to test the applicability of the framework for covering a wide range of applications, showing that process intensification provides...

Computational protein design: a review

International Nuclear Information System (INIS)

Coluzza, Ivan

2017-01-01

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

Computational 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.

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...

Synthesis Reasoning and Its Application in Chinese Calligraphy Generation

Institute of Scientific and Technical Information of China (English)

XUSong-Hua; PANYun-He; ZHUANGYue-Ting; FRANCISC.M.Lau

2005-01-01

In this paper, we address the demanding task of developing intelligent systems equipped with machine creativity that can perform design tasks automatically. The main challenge is how to model human beings' creativity mathematically and mimic such creativity computationally. We propose a “synthesis reasoning model” as the underlying mechanism to simulate human beings’ creative thinking when they are handling design tasks. We present the theory of the synthesis reasoning model, and the detailed procedure of designing an intelligent system based on the model.We offer a case study of an intelligent Chinese calligraphy generation system which we have developed.Based on implementation experiences of the calligraphy generation system as well as a few other systems for solving real-world problems, we suggest a generic methodology for constructing intelligent systems using the synthesis reasoning model.

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.

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.

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

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…

Conceptual design of distillation-based hybrid separation processes.

Science.gov (United States)

Skiborowski, Mirko; Harwardt, Andreas; Marquardt, Wolfgang

2013-01-01

Hybrid separation processes combine different separation principles and constitute a promising design option for the separation of complex mixtures. Particularly, the integration of distillation with other unit operations can significantly improve the separation of close-boiling or azeotropic mixtures. Although the design of single-unit operations is well understood and supported by computational methods, the optimal design of flowsheets of hybrid separation processes is still a challenging task. The large number of operational and design degrees of freedom requires a systematic and optimization-based design approach. To this end, a structured approach, the so-called process synthesis framework, is proposed. This article reviews available computational methods for the conceptual design of distillation-based hybrid processes for the separation of liquid mixtures. Open problems are identified that must be addressed to finally establish a structured process synthesis framework for such processes.

Audible Aliasing Distortion in Digital Audio Synthesis

Directory of Open Access Journals (Sweden)

J. Schimmel

2012-04-01

Full Text Available This paper deals with aliasing distortion in digital audio signal synthesis of classic periodic waveforms with infinite Fourier series, for electronic musical instruments. When these waveforms are generated in the digital domain then the aliasing appears due to its unlimited bandwidth. There are several techniques for the synthesis of these signals that have been designed to avoid or reduce the aliasing distortion. However, these techniques have high computing demands. One can say that today's computers have enough computing power to use these methods. However, we have to realize that today’s computer-aided music production requires tens of multi-timbre voices generated simultaneously by software synthesizers and the most of the computing power must be reserved for hard-disc recording subsystem and real-time audio processing of many audio channels with a lot of audio effects. Trivially generated classic analog synthesizer waveforms are therefore still effective for sound synthesis. We cannot avoid the aliasing distortion but spectral components produced by the aliasing can be masked with harmonic components and thus made inaudible if sufficient oversampling ratio is used. This paper deals with the assessment of audible aliasing distortion with the help of a psychoacoustic model of simultaneous masking and compares the computing demands of trivial generation using oversampling with those of other methods.

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.

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…

6th International Workshop on Computational Kinematics

CERN Document Server

Gracia, Alba

2014-01-01

Computational kinematics is an enthralling area of science with a rich spectrum of problems at the junction of mechanics, robotics, computer science, mathematics, and computer graphics. The covered topics include design and optimization of cable-driven robots, analysis of parallel manipulators, motion planning, numerical methods for mechanism calibration and optimization, geometric approaches to mechanism analysis and design, synthesis of mechanisms, kinematical issues in biomechanics, construction of novel mechanical devices, as well as detection and treatment of singularities. The results should be of interest for practicing and research engineers as well as Ph.D. students from the fields of mechanical and electrical engineering, computer science, and computer graphics. Indexed in Conference Proceedings Citation Index- Science (CPCI-S).

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.

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

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...

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

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...

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

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...

1988 CERN school of computing

International Nuclear Information System (INIS)

Verkerk, C.

1989-01-01

These Proceedings contain written versions of most of the lectures delivered at the 1988 CERN School of Computing. Five lecture series concerned different aspects of parallel and vector processing: advanced computer architectures; parallel architectures for neurocomputers; Occam and transputers; vectorization of Monte Carlo code; and vectorization of high-energy physics code. Software engineering was the topic of three series of lectures: formal methods for program design; introduction to software engineering; and tutorial lectures on structured analysis and structured design. Lectures on data-acquisition and recording were followed by lectures on new techniques for data analysis in high-energy physics. Computer-assisted design of electronic systems, and silicon compilation and design synthesis for digital systems, were the topic of two other, closely related, lecture series. Lectures on accelerator controls and on robotics are also recorded in these Proceedings. Various other aspects of computing were covered in lectures on high-speed networks document preparation systems, interpersonal communication using computers, and on Fortran 8x. Two general lectures gave an introduction to high-energy physics at CERN. (orig.)

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.)

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.

Computer codes for RF cavity design

International Nuclear Information System (INIS)

Ko, K.

1992-08-01

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

Computing tools for accelerator design calculations

International Nuclear Information System (INIS)

Fischler, M.; Nash, T.

1984-01-01

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

Voice synthesis application

Science.gov (United States)

Lightstone, P. C.; Davidson, W. M.

1982-04-01

The military detection assessment laboratory houses an experimental field system which assesses different alarm indicators such as fence disturbance sensors, MILES cables, and microwave Racons. A speech synthesis board which could be interfaced, by means of a computer, to an alarm logger making verbal acknowledgement of alarms possible was purchased. Different products and different types of voice synthesis were analyzed before a linear predictive code device produced by Telesensory Speech Systems of Palo Alto, California was chosen. This device is called the Speech 1000 Board and has a dedicated 8085 processor. A multiplexer card was designed and the Sp 1000 interfaced through the card into a TMS 990/100M Texas Instrument microcomputer. It was also necessary to design the software with the capability of recognizing and flagging an alarm on any 1 of 32 possible lines. The experimental field system was then packaged with a dc power supply, LED indicators, speakers, and switches, and deployed in the field performing reliably.

Computational design of proteins with novel structure and functions

International Nuclear Information System (INIS)

Yang Wei; Lai Lu-Hua

2016-01-01

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

Computational chemical product design problems under property uncertainties

DEFF Research Database (Denmark)

Frutiger, Jerome; Cignitti, Stefano; Abildskov, Jens

2017-01-01

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

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

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…

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.

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.

Digital computer structure and design

CERN Document Server

Townsend, R

2014-01-01

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

Computer codes for RF cavity design

International Nuclear Information System (INIS)

Ko, K.

1992-01-01

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

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....

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.

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

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...

Human Systems Design Criteria

DEFF Research Database (Denmark)

Rasmussen, Jens

1982-01-01

This paper deals with the problem of designing more humanised computer systems. This problem can be formally described as the need for defining human design criteria, which — if used in the design process - will secure that the systems designed get the relevant qualities. That is not only...... the necessary functional qualities but also the needed human qualities. The author's main argument is, that the design process should be a dialectical synthesis of the two points of view: Man as a System Component, and System as Man's Environment. Based on a man's presentation of the state of the art a set...... of design criteria is suggested and their relevance discussed. The point is to focus on the operator rather than on the computer. The crucial question is not to program the computer to work on its own conditions, but to “program” the operator to function on human conditions....

Consumer Driven Computer Game Design

OpenAIRE

Trappey, Charles

2005-01-01

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

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

Science.gov (United States)

1972-01-01

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

Software For Computer-Aided Design Of Control Systems

Science.gov (United States)

Wette, Matthew

1994-01-01

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

SOFTWARE FOR COMPUTER-AIDED DESIGN OF CROSS-WEDGE ROLLING

OpenAIRE

A. A. Abramov; S. V. Medvedev

2013-01-01

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

Computational hologram synthesis and representation on spatial light modulators for real-time 3D holographic imaging

International Nuclear Information System (INIS)

Reichelt, Stephan; Leister, Norbert

2013-01-01

In dynamic computer-generated holography that utilizes spatial light modulators, both hologram synthesis and hologram representation are essential in terms of fast computation and high reconstruction quality. For hologram synthesis, i.e. the computation step, Fresnel transform based or point-source based raytracing methods can be applied. In the encoding step, the complex wave-field has to be optimally represented by the SLM with its given modulation capability. For proper hologram reconstruction that implies a simultaneous and independent amplitude and phase modulation of the input wave-field by the SLM. In this paper, we discuss full complex hologram representation methods on SLMs by considering inherent SLM parameter such as modulation type and bit depth on their reconstruction performance such as diffraction efficiency and SNR. We review the three implementation schemes of Burckhardt amplitude-only representation, phase-only macro-pixel representation, and two-phase interference representation. Besides the optical performance we address their hardware complexity and required computational load. Finally, we experimentally demonstrate holographic reconstructions of different representation schemes as obtained by functional prototypes utilizing SeeReal's viewing-window holographic display technology. The proposed hardware implementations enable a fast encoding of complex-valued hologram data and thus will pave the way for commercial real-time holographic 3D imaging in the near future.

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....

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

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.

Computer-Aided Modeling of Lipid Processing Technology

DEFF Research Database (Denmark)

Diaz Tovar, Carlos Axel

2011-01-01

increase along with growing interest in biofuels, the oleochemical industry faces in the upcoming years major challenges in terms of design and development of better products and more sustainable processes to make them. Computer-aided methods and tools for process synthesis, modeling and simulation...... are widely used for design, analysis, and optimization of processes in the chemical and petrochemical industries. These computer-aided tools have helped the chemical industry to evolve beyond commodities toward specialty chemicals and ‘consumer oriented chemicals based products’. Unfortunately...... to develop systematic computer-aided methods (property models) and tools (database) related to the prediction of the necessary physical properties suitable for design and analysis of processes employing lipid technologies. The methods and tools include: the development of a lipid-database (CAPEC...

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...

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.

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.

Agent-Based Computing: Promise and Perils

OpenAIRE

Jennings, N. R.

1999-01-01

Agent-based computing represents an exciting new synthesis both for Artificial Intelligence (AI) and, more genrally, Computer Science. It has the potential to significantly improve the theory and practice of modelling, designing and implementing complex systems. Yet, to date, there has been little systematic analysis of what makes an agent such an appealing and powerful conceptual model. Moreover, even less effort has been devoted to exploring the inherent disadvantages that stem from adoptin...

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

Science.gov (United States)

Bian, Yuemin; Xie, Xiang-Qun Sean

2018-04-09

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

Computer-aided drug design at Boehringer Ingelheim

Science.gov (United States)

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

2017-03-01

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

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.

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.

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

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.

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.

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.

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.

Age synthesis and estimation via faces: a survey.

Science.gov (United States)

Fu, Yun; Guo, Guodong; Huang, Thomas S

2010-11-01

Human age, as an important personal trait, can be directly inferred by distinct patterns emerging from the facial appearance. Derived from rapid advances in computer graphics and machine vision, computer-based age synthesis and estimation via faces have become particularly prevalent topics recently because of their explosively emerging real-world applications, such as forensic art, electronic customer relationship management, security control and surveillance monitoring, biometrics, entertainment, and cosmetology. Age synthesis is defined to rerender a face image aesthetically with natural aging and rejuvenating effects on the individual face. Age estimation is defined to label a face image automatically with the exact age (year) or the age group (year range) of the individual face. Because of their particularity and complexity, both problems are attractive yet challenging to computer-based application system designers. Large efforts from both academia and industry have been devoted in the last a few decades. In this paper, we survey the complete state-of-the-art techniques in the face image-based age synthesis and estimation topics. Existing models, popular algorithms, system performances, technical difficulties, popular face aging databases, evaluation protocols, and promising future directions are also provided with systematic discussions.

Toward Developing Made-to-Order Metal-Organic Frameworks: Design, Synthesis and Applications

KAUST Repository

Ashri, Lubna Y.

2016-05-26

Synthesis of materials with certain properties for targeted applications is an ongoing challenge in materials science. One of the most interesting classes of solid-state materials that have been recently introduced with the potential to address this is metal-organic frameworks (MOFs). MOFs chemistry offers a higher degree of control over materials to be synthesized utilizing various new design strategies, such as the molecular building blocks (MBBs) and the supermolecular building layers (SBLs) approaches. Depending on using predetermined building blocks, these strategies permit the synthesis of MOFs with targeted topologies and enable fine tuning of their properties. This study examines a number of aspects of the design and synthesis of MOFs while exploring their possible utilization in two diverse fields related to energy and pharmaceutical applications. Concerning MOFs design and synthesis, the work presented here explores the rational design of various MOFs with predicted topologies and tunable cavities constructed by pillaring pre-targeted 2-periodic SBLs using the ligand-to-axial and six-connected axial-to-axial pillaring strategies. The effect of expanding the confined spaces in prepared MOFs or modifying their functionalities, while preserving the underlying network topology, was investigated. Additionally, The MBBs approach was employed to discover new modular polynuclear rare earth (RE)-MBBs in the presence of different angular polytopic ligands containing carboxylate and nitrogen moieties with the aid of a modulator. The goal was to assess the diverse possible coordination modes and construct highly-connected nets for utility in the design of new MOFs and enhance the predictability of structural outcomes. The effect of adjusting ligands’ length-to-width ratio on the prepared MOFs was also evaluated. As a result, the reaction conditions amenable for reliable formation of the unprecedented octadecanuclear, octanuclear and double tetranuclear RE-MBBs were

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...

Metamodels for Computer-Based Engineering Design: Survey and Recommendations

Science.gov (United States)

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

1997-01-01

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

Integrating computer programs for engineering analysis and design

Science.gov (United States)

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

1983-01-01

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

Achievements and Challenges in Computational Protein Design.

Science.gov (United States)

Samish, Ilan

2017-01-01

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

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.

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...

Computational fluid dynamics in ventilation design

CERN Document Server

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

2007-01-01

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

The Synthesis Approach to Analysing Educational Design Dataset: Application of Three Scaffolds to a Learning by Design Task for Postgraduate Education Students

Science.gov (United States)

Thompson, Kate; Carvalho, Lucila; Aditomo, Anindito; Dimitriadis, Yannis; Dyke, Gregory; Evans, Michael A.; Khosronejad, Maryam; Martinez-Maldonado, Roberto; Reimann, Peter; Wardak, Dewa

2015-01-01

The aims of the Synthesis and Scaffolding Project were to understand: the role of specific scaffolds in relation to the activity of learners, and the activity of learners during a collaborative design task from multiple perspectives, through the collection and analysis of multiple streams of data and the adoption of a synthesis approach to the…

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...

A novel gait-based synthesis procedure for the design of 4-bar exoskeleton with natural trajectories

Directory of Open Access Journals (Sweden)

Ramanpreet Singh

2018-01-01

The Translational Potential of this Article: Many hospitals and individuals have used the immobile and portable rehabilitation devices. These devices involve mechanisms, and the design of mechanism plays a vital role in the functioning of these devices; therefore, we have developed a new synthesis procedure for the design of the mechanism. Besides synthesis procedure, a mechanism is developed that can be used in the rehabilitation devices, bipeds, exoskeletons, etc., to benefit the society.

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.

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…

RPython high-level synthesis

Science.gov (United States)

Cieszewski, Radoslaw; Linczuk, Maciej

2016-09-01

The development of FPGA technology and the increasing complexity of applications in recent decades have forced compilers to move to higher abstraction levels. Compilers interprets an algorithmic description of a desired behavior written in High-Level Languages (HLLs) and translate it to Hardware Description Languages (HDLs). This paper presents a RPython based High-Level synthesis (HLS) compiler. The compiler get the configuration parameters and map RPython program to VHDL. Then, VHDL code can be used to program FPGA chips. In comparison of other technologies usage, FPGAs have the potential to achieve far greater performance than software as a result of omitting the fetch-decode-execute operations of General Purpose Processors (GPUs), and introduce more parallel computation. This can be exploited by utilizing many resources at the same time. Creating parallel algorithms computed with FPGAs in pure HDL is difficult and time consuming. Implementation time can be greatly reduced with High-Level Synthesis compiler. This article describes design methodologies and tools, implementation and first results of created VHDL backend for RPython compiler.

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...

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

Fast Synthesis of Gibbsite Nanoplates and Process Optimization using Box-Behnken Experimental Design

Energy Technology Data Exchange (ETDEWEB)

Zhang, Xin; Zhang, Xianwen; Graham, Trenton R.; Pearce, Carolyn I.; Mehdi, Beata L.; N' Diaye, Alpha T.; Kerisit, Sebastien N.; Browning, Nigel D.; Clark, Sue B.; Rosso, Kevin M.

2017-10-26

Developing the ability to synthesize compositionally and morphologically well-defined gibbsite particles at the nanoscale with high yield is an ongoing need that has not yet achieved the level of rational design. Here we report optimization of a clean inorganic synthesis route based on statistical experimental design examining the influence of Al(OH)3 gel precursor concentration, pH, and aging time at temperature. At 80 oC, the optimum synthesis conditions of gel concentration at 0.5 M, pH at 9.2, and time at 72 h maximized the reaction yield up to ~87%. The resulting gibbsite product is composed of highly uniform euhedral hexagonal nanoplates within a basal plane diameter range of 200-400 nm. The independent roles of key system variables in the growth mechanism are considered. On the basis of these optimized experimental conditions, the synthesis procedure, which is both cost-effective and environmentally friendly, has the potential for mass production scale-up of high quality gibbsite material for various fundamental research and industrial applications.

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.

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.

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

Facilitating the design and operation of computer-controlled radiochemistry synthesizers with an open-quotes Electronic Toolboxclose quotes

International Nuclear Information System (INIS)

Feliu, A.L.

1991-01-01

Positron emission tomography (PET) is a non-invasive diagnostic imaging technique requiring rapid and reliable radiopharmaceutical production. Automated systems offer a host of potential advantages over manually or remotely operated apparatus, including reduced personnel requirements, lower radiation exposure to personel, reliable yields, and reproducible product purity. However, the burden of routine radiopharmaceutical production most often remains a labor-intensive responsibility of highly trained radiochemists. In order to ease the transition between manual, remote-controlled, and computer-controlled radiochemical synthesis, an electronic toolbox with graphical user interface was developed as a generic process control system compatible with a variety of common radiochemical operations. This work is specifically aimed to make automated techniques more accessible by emphasizing the similarities between manual and automated chemistry and by minimizing the computer programming effort required. This paper discusses the structural elements of the electronic toolbox approach to radiochemistry process control, and its ramifications for the designers and end-users of automated synthesizers

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)

Electromagnetic Compatibility Design of the Computer Circuits

Science.gov (United States)

Zitai, Hong

2018-02-01

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

Critiquing the Computer-Aided Design of Dental Prostheses.

Science.gov (United States)

Fitzpatrick, F. J.; And Others

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

Automatic design of optical systems by digital computer

Science.gov (United States)

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

1967-01-01

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

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

Science.gov (United States)

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

1986-01-01

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

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

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...

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.

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

NARCIS (Netherlands)

Achten, H.H.

2004-01-01

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

Application of flexible multibody modelling for control synthesis in mechatronics

NARCIS (Netherlands)

Aarts, Ronald G.K.M.; van Dijk, Johannes; Brouwer, Dannis Michel; Jonker, Jan B.; Samin, J.C.; Fisette, P.

2011-01-01

The models used in the conceptual phase of the mechatronic design should not be too complicated, yet they should capture the dominant system behaviour. This includes the computation of natural frequencies and mode shapes in a relevant frequency range. For the control system synthesis the low

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.

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

Science.gov (United States)

Pleck, Michael H.

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

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

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

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.

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.

Fault tree synthesis for software design analysis of PLC based safety-critical systems

International Nuclear Information System (INIS)

Koo, S. R.; Cho, C. H.; Seong, P. H.

2006-01-01

As a software verification and validation should be performed for the development of PLC based safety-critical systems, a software safety analysis is also considered in line with entire software life cycle. In this paper, we propose a technique of software safety analysis in the design phase. Among various software hazard analysis techniques, fault tree analysis is most widely used for the safety analysis of nuclear power plant systems. Fault tree analysis also has the most intuitive notation and makes both qualitative and quantitative analyses possible. To analyze the design phase more effectively, we propose a technique of fault tree synthesis, along with a universal fault tree template for the architecture modules of nuclear software. Consequently, we can analyze the safety of software on the basis of fault tree synthesis. (authors)

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…

Application of a novel design paradigm to generate general nonpeptide combinatorial templates mimicking beta-turns: synthesis of ligands for melanocortin receptors.

Science.gov (United States)

Webb, Thomas R; Jiang, Luyong; Sviridov, Sergey; Venegas, Ruben E; Vlaskina, Anna V; McGrath, Douglas; Tucker, John; Wang, Jian; Deschenes, Alain; Li, Rongshi

2007-01-01

We report the further application of a novel approach to template and ligand design by the synthesis of agonists of the melanocortin receptor. This design method uses the conserved structural data from the three-dimensional conformations of beta-turn peptides to design rigid nonpeptide templates that mimic the orientation of the main chain C-alpha atoms in a peptide beta-turn. We report details on a new synthesis of derivatives of template 1 that are useful for the synthesis of exploratory libraries. The utility of this technique is further exemplified by several iterative rounds of high-throughput synthesis and screening, which result in new partially optimized nonpeptide agonists for several melanocortin receptors.

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...

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)....

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

Science.gov (United States)

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

1990-01-01

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

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...

Perceptually-Inspired Computing

Directory of Open Access Journals (Sweden)

Ming Lin

2015-08-01

Full Text Available Human sensory systems allow individuals to see, hear, touch, and interact with the surrounding physical environment. Understanding human perception and its limit enables us to better exploit the psychophysics of human perceptual systems to design more efficient, adaptive algorithms and develop perceptually-inspired computational models. In this talk, I will survey some of recent efforts on perceptually-inspired computing with applications to crowd simulation and multimodal interaction. In particular, I will present data-driven personality modeling based on the results of user studies, example-guided physics-based sound synthesis using auditory perception, as well as perceptually-inspired simplification for multimodal interaction. These perceptually guided principles can be used to accelerating multi-modal interaction and visual computing, thereby creating more natural human-computer interaction and providing more immersive experiences. I will also present their use in interactive applications for entertainment, such as video games, computer animation, and shared social experience. I will conclude by discussing possible future research directions.

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

Integrating Cloud-Computing-Specific Model into Aircraft Design

Science.gov (United States)

Zhimin, Tian; Qi, Lin; Guangwen, Yang

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

Designing Ubiquitous Computing to Enhance Children's Learning in Museums

Science.gov (United States)

Hall, T.; Bannon, L.

2006-01-01

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

Computer aided architectural design : futures 2001

NARCIS (Netherlands)

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

2001-01-01

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

Design tools for computer-generated display of information to operators

International Nuclear Information System (INIS)

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

1985-01-01

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

A Perspective on Computational Human Performance Models as Design Tools

Science.gov (United States)

Jones, Patricia M.

2010-01-01

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

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

Science.gov (United States)

Hawi, Nazir S.

2012-01-01

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

The computer program system for structural design of nuclear power plants

International Nuclear Information System (INIS)

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

1979-01-01

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

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.

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....

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

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.

Streamlining the Design-to-Build Transition with Build-Optimization Software Tools.

Science.gov (United States)

Oberortner, Ernst; Cheng, Jan-Fang; Hillson, Nathan J; Deutsch, Samuel

2017-03-17

Scaling-up capabilities for the design, build, and test of synthetic biology constructs holds great promise for the development of new applications in fuels, chemical production, or cellular-behavior engineering. Construct design is an essential component in this process; however, not every designed DNA sequence can be readily manufactured, even using state-of-the-art DNA synthesis methods. Current biological computer-aided design and manufacture tools (bioCAD/CAM) do not adequately consider the limitations of DNA synthesis technologies when generating their outputs. Designed sequences that violate DNA synthesis constraints may require substantial sequence redesign or lead to price-premiums and temporal delays, which adversely impact the efficiency of the DNA manufacturing process. We have developed a suite of build-optimization software tools (BOOST) to streamline the design-build transition in synthetic biology engineering workflows. BOOST incorporates knowledge of DNA synthesis success determinants into the design process to output ready-to-build sequences, preempting the need for sequence redesign. The BOOST web application is available at https://boost.jgi.doe.gov and its Application Program Interfaces (API) enable integration into automated, customized DNA design processes. The herein presented results highlight the effectiveness of BOOST in reducing DNA synthesis costs and timelines.

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.

Intelligent microchip networks: an agent-on-chip synthesis framework for the design of smart and robust sensor networks

Science.gov (United States)

Bosse, Stefan

2013-05-01

Sensorial materials consisting of high-density, miniaturized, and embedded sensor networks require new robust and reliable data processing and communication approaches. Structural health monitoring is one major field of application for sensorial materials. Each sensor node provides some kind of sensor, electronics, data processing, and communication with a strong focus on microchip-level implementation to meet the goals of miniaturization and low-power energy environments, a prerequisite for autonomous behaviour and operation. Reliability requires robustness of the entire system in the presence of node, link, data processing, and communication failures. Interaction between nodes is required to manage and distribute information. One common interaction model is the mobile agent. An agent approach provides stronger autonomy than a traditional object or remote-procedure-call based approach. Agents can decide for themselves, which actions are performed, and they are capable of flexible behaviour, reacting on the environment and other agents, providing some degree of robustness. Traditionally multi-agent systems are abstract programming models which are implemented in software and executed on program controlled computer architectures. This approach does not well scale to micro-chip level and requires full equipped computers and communication structures, and the hardware architecture does not consider and reflect the requirements for agent processing and interaction. We propose and demonstrate a novel design paradigm for reliable distributed data processing systems and a synthesis methodology and framework for multi-agent systems implementable entirely on microchip-level with resource and power constrained digital logic supporting Agent-On-Chip architectures (AoC). The agent behaviour and mobility is fully integrated on the micro-chip using pipelined communicating processes implemented with finite-state machines and register-transfer logic. The agent behaviour

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

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.

New Challenges for Design Participation in the Era of Ubiquitous Computing

DEFF Research Database (Denmark)

Brereton, Margot; Buur, Jacob

2008-01-01

Since the event of participatory design in the work democracy projects of the 1970’s and 1980’s in Scandinavia, computing technology and people’s engagement with it have undergone fundamental changes. Although participatory design continues to be a precondition for designing computing that aligns...... with human practices, the motivations to engage in participatory design have changed, and the new era requires formats that are different from the original ones. Through the analysis of three case studies this paper seeks to explain why participatory design must be brought to bear on the field of ubiquitous...... computing, and how this challenges the original participatory design thinking. In particular we will argue that more casual, exploratory formats of engagement with people are required, and rather than planning the all-encompassing systems development project, participatory design needs to move towards...

Active resources concept of computation for enterprise software

Directory of Open Access Journals (Sweden)

Koryl Maciej

2017-06-01

Full Text Available Traditional computational models for enterprise software are still to a great extent centralized. However, rapid growing of modern computation techniques and frameworks causes that contemporary software becomes more and more distributed. Towards development of new complete and coherent solution for distributed enterprise software construction, synthesis of three well-grounded concepts is proposed: Domain-Driven Design technique of software engineering, REST architectural style and actor model of computation. As a result new resources-based framework arises, which after first cases of use seems to be useful and worthy of further research.

DSP Based System for Real time Voice Synthesis Applications Development

OpenAIRE

Arsinte, Radu; Ferencz, Attila; Miron, Costin

2008-01-01

This paper describes an experimental system designed for development of real time voice synthesis applications. The system is composed from a DSP coprocessor card, equipped with an TMS320C25 or TMS320C50 chip, voice acquisition module (ADDA2),host computer (IBM-PC compatible), software specific tools.

Interplay of Computer and Paper-Based Sketching in Graphic Design

Science.gov (United States)

Pan, Rui; Kuo, Shih-Ping; Strobel, Johannes

2013-01-01

The purpose of this study is to investigate student designers' attitude and choices towards the use of computers and paper sketches when involved in a graphic design process. 65 computer graphic technology undergraduates participated in this research. A mixed method study with survey and in-depth interviews was applied to answer the research…

Application of CAPEC Lipid Property Databases in the Synthesis and Design of Biorefinery Networks

DEFF Research Database (Denmark)

Bertran, Maria-Ona; Cunico, Larissa; Gani, Rafiqul

Petroleum is currently the primary raw material for the production of fuels and chemicals. Consequently, our society is highly dependent on fossil non-renewable resources. However, renewable raw materials are recently receiving increasing interest for the production of chemicals and fuels, so a n...... of biorefinery networks. The objective of this work is to show the application of databases of physical and thermodynamic properties of lipid components to the synthesis and design of biorefinery networks.......]. The wide variety and complex nature of components in biorefineries poses a challenge with respect to the synthesis and design of these types of processes. Whereas physical and thermodynamic property data or models for petroleum-based processes are widely available, most data and models for biobased...

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...

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.

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.

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)

High degree utilization of computers for design of nuclear power plants

International Nuclear Information System (INIS)

Masui, Takao; Sawada, Takashi

1992-01-01

Nuclear power plants are the huge technology in which various technologies are compounded, and the high safety is demanded. Therefore, in the design of nuclear power plants, it is necessary to carry out the design by sufficiently grasping the behavior of the plants, and to confirm the safety by carrying out the accurate design evaluation supposing the various operational conditions, and as the indispensable tool for these analysis and evaluation, the most advanced computers in that age have been utilized. As to the utilization for the design, there are the fields of design, analysis and evaluation and another fields of the application to the support of design. Also in the field of the application to operation control, computers are utilized. The utilization of computers for the core design, hydrothermal design, core structure design, safety analysis and structural analysis of PWR plants, and for the nuclear design, safety analysis and heat flow analysis of FBR plants, the application to the support of design and the application to operation control are explained. (K.I.)

Computer-aided engineering system for design of sequence arrays and lithographic masks

Science.gov (United States)

Hubbell, Earl A.; Morris, MacDonald S.; Winkler, James L.

1996-01-01

An improved set of computer tools for forming arrays. According to one aspect of the invention, a computer system (100) is used to select probes and design the layout of an array of DNA or other polymers with certain beneficial characteristics. According to another aspect of the invention, a computer system uses chip design files (104) to design and/or generate lithographic masks (110).

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.

Topology optimization aided structural design: Interpretation, computational aspects and 3D printing.

Science.gov (United States)

Kazakis, Georgios; Kanellopoulos, Ioannis; Sotiropoulos, Stefanos; Lagaros, Nikos D

2017-10-01

Construction industry has a major impact on the environment that we spend most of our life. Therefore, it is important that the outcome of architectural intuition performs well and complies with the design requirements. Architects usually describe as "optimal design" their choice among a rather limited set of design alternatives, dictated by their experience and intuition. However, modern design of structures requires accounting for a great number of criteria derived from multiple disciplines, often of conflicting nature. Such criteria derived from structural engineering, eco-design, bioclimatic and acoustic performance. The resulting vast number of alternatives enhances the need for computer-aided architecture in order to increase the possibility of arriving at a more preferable solution. Therefore, the incorporation of smart, automatic tools in the design process, able to further guide designer's intuition becomes even more indispensable. The principal aim of this study is to present possibilities to integrate automatic computational techniques related to topology optimization in the phase of intuition of civil structures as part of computer aided architectural design. In this direction, different aspects of a new computer aided architectural era related to the interpretation of the optimized designs, difficulties resulted from the increased computational effort and 3D printing capabilities are covered here in.

Synthesis of nucleotide–amino acid conjugates designed for photo-CIDNP experiments by a phosphotriester approach

Directory of Open Access Journals (Sweden)

Tatyana V. Abramova

2013-12-01

Full Text Available Conjugates of 2’-deoxyguanosine, L-tryptophan and benzophenone designed to study pathways of fast radical reactions by the photo Chemically Induced Dynamic Nuclear Polarization (photo-CIDNP method were obtained by the phosphotriester block liquid phase synthesis. The phosphotriester approach to the oligonucleotide synthesis was shown to be a versatile and economic strategy for preparing the required amount of high quality samples of nucleotide–amino acid conjugates.

Computer-aided design of control systems to meet many requirements

Science.gov (United States)

Schy, A. A.; Adams, W. M., Jr.; Johnson, K. G.

1974-01-01

A method is described for using nonlinear programing in the computer-aided design of airplane control systems. It is assumed that the quality of such systems depends on many criteria. These criteria are included in the constraints vector (instead of attempting to combine them into a single scalar criterion, as is usually done), and the design proceeds through a sequence of nonlinear programing solutions in which the designer varies the specification of sets of requirements levels. The method is applied to design of a lateral stability augmentation system (SAS) for a fighter airplane, in which the requirements vector is chosen from the official handling qualities specifications. Results are shown for several simple SAS configurations designed to obtain desirable handling qualities over all design flight conditions with minimum feedback gains. The choice of the final design for each case is not unique but depends on the designer's decision as to which achievable set of requirements levels represents the best for that system. Results indicate that it may be possible to design constant parameter SAS which can satisfy the most stringent handling qualities requirements for fighter airplanes in all flight conditions. The role of the designer as a decision maker, interacting with the computer program, is discussed. Advantages of this type of designer-computer interaction are emphasized. Desirable extensions of the method are indicated.

Predicting Silk Fiber Mechanical Properties through Multiscale Simulation and Protein Design.

Science.gov (United States)

Rim, Nae-Gyune; Roberts, Erin G; Ebrahimi, Davoud; Dinjaski, Nina; Jacobsen, Matthew M; Martín-Moldes, Zaira; Buehler, Markus J; Kaplan, David L; Wong, Joyce Y

2017-08-14

Silk is a promising material for biomedical applications, and much research is focused on how application-specific, mechanical properties of silk can be designed synthetically through proper amino acid sequences and processing parameters. This protocol describes an iterative process between research disciplines that combines simulation, genetic synthesis, and fiber analysis to better design silk fibers with specific mechanical properties. Computational methods are used to assess the protein polymer structure as it forms an interconnected fiber network through shearing and how this process affects fiber mechanical properties. Model outcomes are validated experimentally with the genetic design of protein polymers that match the simulation structures, fiber fabrication from these polymers, and mechanical testing of these fibers. Through iterative feedback between computation, genetic synthesis, and fiber mechanical testing, this protocol will enable a priori prediction capability of recombinant material mechanical properties via insights from the resulting molecular architecture of the fiber network based entirely on the initial protein monomer composition. This style of protocol may be applied to other fields where a research team seeks to design a biomaterial with biomedical application-specific properties. This protocol highlights when and how the three research groups (simulation, synthesis, and engineering) should be interacting to arrive at the most effective method for predictive design of their material.

Thin-film designs by simulated annealing

Science.gov (United States)

Boudet, T.; Chaton, P.; Herault, L.; Gonon, G.; Jouanet, L.; Keller, P.

1996-11-01

With the increasing power of computers, new methods in synthesis of optical multilayer systems have appeared. Among these, the simulated-annealing algorithm has proved its efficiency in several fields of physics. We propose to show its performances in the field of optical multilayer systems through different filter designs.

Multiple Word-Length High-Level Synthesis

Directory of Open Access Journals (Sweden)

Coussy Philippe

2008-01-01

Full Text Available Abstract Digital signal processing (DSP applications are nowadays widely used and their complexity is ever growing. The design of dedicated hardware accelerators is thus still needed in system-on-chip and embedded systems. Realistic hardware implementation requires first to convert the floating-point data of the initial specification into arbitrary length data (finite-precision while keeping an acceptable computation accuracy. Next, an optimized hardware architecture has to be designed. Considering uniform bit-width specification allows to use traditional automated design flow. However, it leads to oversized design. On the other hand, considering non uniform bit-width specification allows to get a smaller circuit but requires complex design tasks. In this paper, we propose an approach that inputs a C/C++ specification. The design flow, based on high-level synthesis (HLS techniques, automatically generates a potentially pipeline RTL architecture described in VHDL. Both bitaccurate integer and fixed-point data types can be used in the input specification. The generated architecture uses components (operator, register, etc. that have different widths. The design constraints are the clock period and the throughput of the application. The proposed approach considers data word-length information in all the synthesis steps by using dedicated algorithms. We show in this paper the effectiveness of the proposed approach through several design experiments in the DSP domain.

Multiple Word-Length High-Level Synthesis

Directory of Open Access Journals (Sweden)

Dominique Heller

2008-09-01

Full Text Available Digital signal processing (DSP applications are nowadays widely used and their complexity is ever growing. The design of dedicated hardware accelerators is thus still needed in system-on-chip and embedded systems. Realistic hardware implementation requires first to convert the floating-point data of the initial specification into arbitrary length data (finite-precision while keeping an acceptable computation accuracy. Next, an optimized hardware architecture has to be designed. Considering uniform bit-width specification allows to use traditional automated design flow. However, it leads to oversized design. On the other hand, considering non uniform bit-width specification allows to get a smaller circuit but requires complex design tasks. In this paper, we propose an approach that inputs a C/C++ specification. The design flow, based on high-level synthesis (HLS techniques, automatically generates a potentially pipeline RTL architecture described in VHDL. Both bitaccurate integer and fixed-point data types can be used in the input specification. The generated architecture uses components (operator, register, etc. that have different widths. The design constraints are the clock period and the throughput of the application. The proposed approach considers data word-length information in all the synthesis steps by using dedicated algorithms. We show in this paper the effectiveness of the proposed approach through several design experiments in the DSP domain.

Computational protein design-the next generation tool to expand synthetic biology applications.

Science.gov (United States)

Gainza-Cirauqui, Pablo; Correia, Bruno Emanuel

2018-05-02

One powerful approach to engineer synthetic biology pathways is the assembly of proteins sourced from one or more natural organisms. However, synthetic pathways often require custom functions or biophysical properties not displayed by natural proteins, limitations that could be overcome through modern protein engineering techniques. Structure-based computational protein design is a powerful tool to engineer new functional capabilities in proteins, and it is beginning to have a profound impact in synthetic biology. Here, we review efforts to increase the capabilities of synthetic biology using computational protein design. We focus primarily on computationally designed proteins not only validated in vitro, but also shown to modulate different activities in living cells. Efforts made to validate computational designs in cells can illustrate both the challenges and opportunities in the intersection of protein design and synthetic biology. We also highlight protein design approaches, which although not validated as conveyors of new cellular function in situ, may have rapid and innovative applications in synthetic biology. We foresee that in the near-future, computational protein design will vastly expand the functional capabilities of synthetic cells. Copyright © 2018. Published by Elsevier Ltd.

Advances in soft computing, intelligent robotics and control

CERN Document Server

Fullér, Robert

2014-01-01

Soft computing, intelligent robotics and control are in the core interest of contemporary engineering. Essential characteristics of soft computing methods are the ability to handle vague information, to apply human-like reasoning, their learning capability, and ease of application. Soft computing techniques are widely applied in the control of dynamic systems, including mobile robots. The present volume is a collection of 20 chapters written by respectable experts of the fields, addressing various theoretical and practical aspects in soft computing, intelligent robotics and control. The first part of the book concerns with issues of intelligent robotics, including robust xed point transformation design, experimental verification of the input-output feedback linearization of differentially driven mobile robot and applying kinematic synthesis to micro electro-mechanical systems design. The second part of the book is devoted to fundamental aspects of soft computing. This includes practical aspects of fuzzy rule ...

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.

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...

Systematic staging design applied to the fixed-bed reactor series for methanol and one-step methanol/dimethyl ether synthesis

International Nuclear Information System (INIS)

Manenti, Flavio; Leon-Garzon, Andres R.; Ravaghi-Ardebili, Zohreh; Pirola, Carlo

2014-01-01

This work investigates possible design advances in the series of fixed-bed reactors for methanol and dimethyl ether synthesis. Specifically, the systematic staging design proposed by Hillestad [1] is applied to the water-cooled and gas-cooled series of reactors of Lurgi's technology. The procedure leads to new design and operating conditions with respect to the current best industrial practice, with relevant benefits in terms of process yield, energy saving, and net income. The overall mathematical model for the process simulation and optimization is reported in the work together with dedicated sensitivity analysis studies. - Highlights: • Systematic staging design is applied to methanol and methanol/DME synthesis. • New configurations for the synthesis reactor network are proposed and assessed. • Comparison with the industrial best practice is provided. • Energy-process optimization is performed to improve the overall yield of the process

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

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...

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...

Fractography of clinically fractured, implant-supported dental computer-aided design and computer-aided manufacturing crowns

NARCIS (Netherlands)

Lohbauer, Ulrich; Belli, Renan; Cune, Marco S; Schepke, Ulf

2017-01-01

Today, a substantial part of the dental crown production uses computer-aided design and computer-aided manufacturing (CAD/CAM) technology. A recent step in restorative dentistry is the replacement of natural tooth structure with pre-polymerized and machined resin-based methacrylic polymers.

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

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.

Computer-aided design of microfluidic very large scale integration (mVLSI) biochips design automation, testing, and design-for-testability

CERN Document Server

Hu, Kai; Ho, Tsung-Yi

2017-01-01

This book provides a comprehensive overview of flow-based, microfluidic VLSI. The authors describe and solve in a comprehensive and holistic manner practical challenges such as control synthesis, wash optimization, design for testability, and diagnosis of modern flow-based microfluidic biochips. They introduce practical solutions, based on rigorous optimization and formal models. The technical contributions presented in this book will not only shorten the product development cycle, but also accelerate the adoption and further development of modern flow-based microfluidic biochips, by facilitating the full exploitation of design complexities that are possible with current fabrication techniques. Offers the first practical problem formulation for automated control-layer design in flow-based microfluidic biochips and provides a systematic approach for solving this problem; Introduces a wash-optimization method for cross-contamination removal; Presents a design-for-testability (DfT) technique that can achieve 100...

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.

"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

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...

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

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.

Computer-aided Framework for Design of Pure, Mixed and Blended Products

DEFF Research Database (Denmark)

Cignitti, Stefano; Zhang, Lei; Gani, Rafiqul

2015-01-01

This paper presents a framework for computer-aided design of pure, mixed and blended chemical based products. The framework is a systematic approach to convert a Computer-aided Molecular, Mixture and Blend Design (CAMbD) formulation, based on needs and target properties, into a mixed integer non...

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…

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

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.

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.

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

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

Computer-aided Nonlinear Control System Design Using Describing Function Models

CERN Document Server

Nassirharand, Amir

2012-01-01

A systematic computer-aided approach provides a versatile setting for the control engineer to overcome the complications of controller design for highly nonlinear systems. Computer-aided Nonlinear Control System Design provides such an approach based on the use of describing functions. The text deals with a large class of nonlinear systems without restrictions on the system order, the number of inputs and/or outputs or the number, type or arrangement of nonlinear terms. The strongly software-oriented methods detailed facilitate fulfillment of tight performance requirements and help the designer to think in purely nonlinear terms, avoiding the expedient of linearization which can impose substantial and unrealistic model limitations and drive up the cost of the final product. Design procedures are presented in a step-by-step algorithmic format each step being a functional unit with outputs that drive the other steps. This procedure may be easily implemented on a digital computer with example problems from mecha...

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…

Chapter 6 – Computer-Aided Molecular Design and Property Prediction

DEFF Research Database (Denmark)

Gani, Rafiqul; Zhang, L.; Kalakul, Sawitree

2017-01-01

for the initial stages of the design/development process. Therefore, computer-aided molecular design and property prediction techniques are two topics that play important roles in chemical product design, analysis, and application. In this chapter, an overview of the concepts, methods, and tools related......Today's society needs many chemical-based products for its survival, nutrition, health, transportation, agriculture, and the functioning of processes. Chemical-based products have to be designed/developed in order to meet these needs, while at the same time, they must be innovative and sustainable...... to these two topics are given. In addition, a generic computer-aided framework for the design of molecules, mixtures, and blends is presented. The application of the framework is highlighted for molecular products through two case studies involving the design of refrigerants and surfactants....

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.)

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.

Co-designed accelerator for homomorphic encryption applications

Directory of Open Access Journals (Sweden)

Asma Mkhinini

2018-02-01

Full Text Available Fully Homomorphic Encryption (FHE is considered as a key cryptographic tool in building a secure cloud computing environment since it allows computing arbitrary functions directly on encrypted data. However, existing FHE implementations remain impractical due to very high time and resource costs. These costs are essentially due to the computationally intensive modular polynomial multiplication. In this paper, we present a software/hardware co-designed modular polynomial multiplier in order to accelerate homomorphic schemes. The hardware part is implemented through a High-Level Synthesis (HLS flow. Experimental results show competitive latencies when compared with hand-made designs, while maintaining large advantages on resources. Moreover, we show that our high-level description can be easily configured with different parameters and very large sizes in negligible time, generating new designs for numerous applications.

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.

Design and fabrication of a sleep apnea device using computer-aided design/additive manufacture technologies.

Science.gov (United States)

Al Mortadi, Noor; Eggbeer, Dominic; Lewis, Jeffrey; Williams, Robert J

2013-04-01

The aim of this study was to analyze the latest innovations in additive manufacture techniques and uniquely apply them to dentistry, to build a sleep apnea device requiring rotating hinges. Laser scanning was used to capture the three-dimensional topography of an upper and lower dental cast. The data sets were imported into an appropriate computer-aided design software environment, which was used to design a sleep apnea device. This design was then exported as a stereolithography file and transferred for three-dimensional printing by an additive manufacture machine. The results not only revealed that the novel computer-based technique presented provides new design opportunities but also highlighted limitations that must be addressed before the techniques can become clinically viable.

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

Science.gov (United States)

Yu, Q

2018-04-09

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

Computer-Aided Design Method of Warp-Knitted Jacquard Spacer Fabrics

Directory of Open Access Journals (Sweden)

Li Xinxin

2016-06-01

Full Text Available Based on a further study on knitting and jacquard principles, this paper presents a mathematical design model to make computer-aided design of warp-knitted jacquard spacer fabrics more efficient. The mathematical model with matrix method employs three essential elements of chain notation, threading and Jacquard designing. With this model, the processing to design warp-knitted jacquard spacer fabrics with CAD software is also introduced. In this study, the sports shoes which have separated functional areas according to the feet structure and characteristics of movement are analysed. The results show the different patterns on Jacquard spacer fabrics that are seamlessly stitched with jacquard technics. The computer-aided design method of warp-knitted jacquard spacer fabrics is efficient and simple.

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

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

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...

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)

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.

Zeolite-like metal–organic frameworks (ZMOFs): design, synthesis, and properties

KAUST Repository

Eddaoudi, Mohamed; Sava, Dorina F.; Eubank, Jarrod F.; Adil, Karim; Guillerm, Vincent

2014-01-01

This review highlights various design and synthesis approaches toward the construction of ZMOFs, which are metal–organic frameworks (MOFs) with topologies and, in some cases, features akin to traditional inorganic zeolites. The interest in this unique subset of MOFs is correlated with their exceptional characteristics arising from the periodic pore systems and distinctive cage-like cavities, in conjunction with modular intra- and/or extra-framework components, which ultimately allow for tailoring of the pore size, pore shape, and/or properties towards specific applications.

Zeolite-like metal–organic frameworks (ZMOFs): design, synthesis, and properties

KAUST Repository

Eddaoudi, Mohamed

2014-10-24

This review highlights various design and synthesis approaches toward the construction of ZMOFs, which are metal–organic frameworks (MOFs) with topologies and, in some cases, features akin to traditional inorganic zeolites. The interest in this unique subset of MOFs is correlated with their exceptional characteristics arising from the periodic pore systems and distinctive cage-like cavities, in conjunction with modular intra- and/or extra-framework components, which ultimately allow for tailoring of the pore size, pore shape, and/or properties towards specific applications.

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...

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…

The use of methods of structural optimization at the stage of designing high-rise buildings with steel construction

Science.gov (United States)

Vasilkin, Andrey

2018-03-01

The more designing solutions at the search stage for design for high-rise buildings can be synthesized by the engineer, the more likely that the final adopted version will be the most efficient and economical. However, in modern market conditions, taking into account the complexity and responsibility of high-rise buildings the designer does not have the necessary time to develop, analyze and compare any significant number of options. To solve this problem, it is expedient to use the high potential of computer-aided designing. To implement automated search for design solutions, it is proposed to develop the computing facilities, the application of which will significantly increase the productivity of the designer and reduce the complexity of designing. Methods of structural and parametric optimization have been adopted as the basis of the computing facilities. Their efficiency in the synthesis of design solutions is shown, also the schemes, that illustrate and explain the introduction of structural optimization in the traditional design of steel frames, are constructed. To solve the problem of synthesis and comparison of design solutions for steel frames, it is proposed to develop the computing facilities that significantly reduces the complexity of search designing and based on the use of methods of structural and parametric optimization.

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.

Genetic Synthesis of New Reversible/Quantum Ternary Comparator

Directory of Open Access Journals (Sweden)

DEIBUK, V.

2015-08-01

Full Text Available Methods of quantum/reversible logic synthesis are based on the use of the binary nature of quantum computing. However, multiple-valued logic is a promising choice for future quantum computer technology due to a number of advantages over binary circuits. In this paper we have developed a synthesis of ternary reversible circuits based on Muthukrishnan-Stroud gates using a genetic algorithm. The method of coding chromosome is presented, and well-grounded choice of algorithm parameters allowed obtaining better circuit schemes of one- and n-qutrit ternary comparators compared with other methods. These parameters are quantum cost of received reversible devices, delay time and number of constant input (ancilla lines. Proposed implementation of the genetic algorithm has led to reducing of the device delay time and the number of ancilla qutrits to 1 and 2n-1 for one- and n-qutrits full comparators, respectively. For designing of n-qutrit comparator we have introduced a complementary device which compares output functions of 1-qutrit comparators.

Collaborative Creativity: A Computational Approach: Raw Shaping Form Finding in Higher Education Domain

NARCIS (Netherlands)

Wendrich, Robert E.; Guerrero, J.E.

2013-01-01

This paper examines the conceptual synthesis processes in conjunction with assistive computational support for individual and collaborative interaction. We present findings from two educational design interaction experiments in product creation processing (PCP). We focus on metacognitive aspects of

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...

A Project-Based Learning Approach to Programmable Logic Design and Computer Architecture

Science.gov (United States)

Kellett, C. M.

2012-01-01

This paper describes a course in programmable logic design and computer architecture as it is taught at the University of Newcastle, Australia. The course is designed around a major design project and has two supplemental assessment tasks that are also described. The context of the Computer Engineering degree program within which the course is…

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...

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

Designing reversible arithmetic, logic circuit to implement micro-operation in quantum computation

International Nuclear Information System (INIS)

Kalita, Gunajit; Saikia, Navajit

2016-01-01

The futuristic computing is desired to be more power full with low-power consumption. That is why quantum computing has been a key area of research for quite some time and is getting more and more attention. Quantum logic being reversible, a significant amount of contributions has been reported on reversible logic in recent times. Reversible circuits are essential parts of quantum computers, and hence their designs are of great importance. In this paper, designs of reversible circuits are proposed using a recently proposed reversible gate for arithmetic and logic operations to implement various micro-operations (simple add and subtract, add with carry, subtract with borrow, transfer, incrementing, decrementing etc., and logic operations like XOR, XNOR, complementing etc.) in a reversible computer like quantum computer. The two new reversible designs proposed here for half adder and full adders are also used in the presented reversible circuits to implement various microoperations. The quantum costs of these designs are comparable. Many of the implemented micro-operations are not seen in previous literatures. The performances of the proposed circuits are compared with existing designs wherever available. (paper)

Computational approaches in the design of synthetic receptors – A review

Energy Technology Data Exchange (ETDEWEB)

Cowen, Todd, E-mail: tc203@le.ac.uk; 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. - Highlights: • A review of computational modelling in the design of molecularly imprinted polymers. • Target analytes and method of analysis for the vast majority of recent articles. • Explanations are given of all the popular and emerging techniques used in design. • Highlighted examples of sophisticated analysis of imprinted polymer systems.

Computational approaches in the design of synthetic receptors – A review

International Nuclear Information System (INIS)

Cowen, Todd; Karim, Kal; Piletsky, Sergey

2016-01-01

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. - Highlights: • A review of computational modelling in the design of molecularly imprinted polymers. • Target analytes and method of analysis for the vast majority of recent articles. • Explanations are given of all the popular and emerging techniques used in design. • Highlighted examples of sophisticated analysis of imprinted polymer systems.

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)

Applications of Context-Aware Computing in Hospital Work - Examples and Design Principles

DEFF Research Database (Denmark)

Bardram, Jacob Eyvind

2004-01-01

Context-awareness is a key concept in ubiquitous computing, which sometimes seems to be a technology looking for a purpose. In this paper we report on the application of context-aware computing for medical work in hospitals, which has appeared to be a strong case for applying context-aware comput...... of designing, developing, and evaluating context-aware clinical applications, the paper outlines some key design principles for a context-awareness framework, supporting the development and deployment of context-aware clinical computer applications.......Context-awareness is a key concept in ubiquitous computing, which sometimes seems to be a technology looking for a purpose. In this paper we report on the application of context-aware computing for medical work in hospitals, which has appeared to be a strong case for applying context......-aware computing. We present the design of a context-aware pill container and a context-aware hospital bed, both of which reacts and adapts according to what is happening in their context. The applications have been evaluated in a number of workshop with clinicians and patients. Based on this empirical work...

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...

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

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.

Computer-based teaching module design: principles derived from learning theories.

Science.gov (United States)

Lau, K H Vincent

2014-03-01

The computer-based teaching module (CBTM), which has recently gained prominence in medical education, is a teaching format in which a multimedia program serves as a single source for knowledge acquisition rather than playing an adjunctive role as it does in computer-assisted learning (CAL). Despite empirical validation in the past decade, there is limited research into the optimisation of CBTM design. This review aims to summarise research in classic and modern multimedia-specific learning theories applied to computer learning, and to collapse the findings into a set of design principles to guide the development of CBTMs. Scopus was searched for: (i) studies of classic cognitivism, constructivism and behaviourism theories (search terms: 'cognitive theory' OR 'constructivism theory' OR 'behaviourism theory' AND 'e-learning' OR 'web-based learning') and their sub-theories applied to computer learning, and (ii) recent studies of modern learning theories applied to computer learning (search terms: 'learning theory' AND 'e-learning' OR 'web-based learning') for articles published between 1990 and 2012. The first search identified 29 studies, dominated in topic by the cognitive load, elaboration and scaffolding theories. The second search identified 139 studies, with diverse topics in connectivism, discovery and technical scaffolding. Based on their relative representation in the literature, the applications of these theories were collapsed into a list of CBTM design principles. Ten principles were identified and categorised into three levels of design: the global level (managing objectives, framing, minimising technical load); the rhetoric level (optimising modality, making modality explicit, scaffolding, elaboration, spaced repeating), and the detail level (managing text, managing devices). This review examined the literature in the application of learning theories to CAL to develop a set of principles that guide CBTM design. Further research will enable educators to

Digital VLSI systems design a design manual for implementation of projects on FPGAs and ASICs using Verilog

CERN Document Server

Ramachandran, S

2007-01-01

Digital VLSI Systems Design is written for an advanced level course using Verilog and is meant for undergraduates, graduates and research scholars of Electrical, Electronics, Embedded Systems, Computer Engineering and interdisciplinary departments such as Bio Medical, Mechanical, Information Technology, Physics, etc. It serves as a reference design manual for practicing engineers and researchers as well. Diligent freelance readers and consultants may also start using this book with ease. The book presents new material and theory as well as synthesis of recent work with complete Project Designs

A computational fluid dynamics simulation framework for ventricular catheter design optimization.

Science.gov (United States)

Weisenberg, Sofy H; TerMaath, Stephanie C; Barbier, Charlotte N; Hill, Judith C; Killeffer, James A

2017-11-10

OBJECTIVE Cerebrospinal fluid (CSF) shunts are the primary treatment for patients suffering from hydrocephalus. While proven effective in symptom relief, these shunt systems are plagued by high failure rates and often require repeated revision surgeries to replace malfunctioning components. One of the leading causes of CSF shunt failure is obstruction of the ventricular catheter by aggregations of cells, proteins, blood clots, or fronds of choroid plexus that occlude the catheter's small inlet holes or even the full internal catheter lumen. Such obstructions can disrupt CSF diversion out of the ventricular system or impede it entirely. Previous studies have suggested that altering the catheter's fluid dynamics may help to reduce the likelihood of complete ventricular catheter failure caused by obstruction. However, systematic correlation between a ventricular catheter's design parameters and its performance, specifically its likelihood to become occluded, still remains unknown. Therefore, an automated, open-source computational fluid dynamics (CFD) simulation framework was developed for use in the medical community to determine optimized ventricular catheter designs and to rapidly explore parameter influence for a given flow objective. METHODS The computational framework was developed by coupling a 3D CFD solver and an iterative optimization algorithm and was implemented in a high-performance computing environment. The capabilities of the framework were demonstrated by computing an optimized ventricular catheter design that provides uniform flow rates through the catheter's inlet holes, a common design objective in the literature. The baseline computational model was validated using 3D nuclear imaging to provide flow velocities at the inlet holes and through the catheter. RESULTS The optimized catheter design achieved through use of the automated simulation framework improved significantly on previous attempts to reach a uniform inlet flow rate distribution using

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

National Ignition Facility system design requirements NIF integrated computer controls SDR004

International Nuclear Information System (INIS)

Bliss, E.

1996-01-01

This System Design Requirement document establishes the performance, design, development, and test requirements for the NIF Integrated Computer Control System. The Integrated Computer Control System (ICCS) is covered in NIF WBS element 1.5. This document responds directly to the requirements detailed in the NIF Functional Requirements/Primary Criteria, and is supported by subsystem design requirements documents for each major ICCS Subsystem

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

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

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)

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.)

An application of interactive computer graphics technology to the design of dispersal mechanisms

Science.gov (United States)

Richter, B. J.; Welch, B. H.

1977-01-01

Interactive computer graphics technology is combined with a general purpose mechanisms computer code to study the operational behavior of three guided bomb dispersal mechanism designs. These studies illustrate the use of computer graphics techniques to discover operational anomalies, to assess the effectiveness of design improvements, to reduce the time and cost of the modeling effort, and to provide the mechanism designer with a visual understanding of the physical operation of such systems.

Design and Synthesis of New Peptidomimetics as Potential Inhibitors of MurE.

Science.gov (United States)

Zivec, Matej; Turk, Samo; Blanot, Didier; Gobec, Stanislav

2011-03-01

With the continuing emergence and spread of multidrug-resistant bacteria, there is an urgent need for the development of new antimicrobial agents. One possible source of new antibacterial targets is the biosynthesis of the bacterial cell-wall peptidoglycan. The assembly of the peptide stem is carried out by four essential enzymes, known as the Mur ligases (MurC, D, E and F). We have designed and synthesised a focused library of compounds as potential inhibitors of UDP-N-acetylmuramoyl-L-alanyl-D-glutamate:L-lysine ligase (MurE) from Staphylococcus aureus. This was achieved using two approaches: (i) synthesis of transition-state analogues based on the methyleneamino core; and (ii) synthesis of MurE reaction product analogues. Two methyleneamino-based compounds are identified as initial hits for inhibitors of MurE.

RosettaAntibodyDesign (RAbD): A general framework for computational antibody design

Science.gov (United States)

Adolf-Bryfogle, Jared; Kalyuzhniy, Oleks; Kubitz, Michael; Hu, Xiaozhen; Adachi, Yumiko; Schief, William R.

2018-01-01

A structural-bioinformatics-based computational methodology and framework have been developed for the design of antibodies to targets of interest. RosettaAntibodyDesign (RAbD) samples the diverse sequence, structure, and binding space of an antibody to an antigen in highly customizable protocols for the design of antibodies in a broad range of applications. The program samples antibody sequences and structures by grafting structures from a widely accepted set of the canonical clusters of CDRs (North et al., J. Mol. Biol., 406:228–256, 2011). It then performs sequence design according to amino acid sequence profiles of each cluster, and samples CDR backbones using a flexible-backbone design protocol incorporating cluster-based CDR constraints. Starting from an existing experimental or computationally modeled antigen-antibody structure, RAbD can be used to redesign a single CDR or multiple CDRs with loops of different length, conformation, and sequence. We rigorously benchmarked RAbD on a set of 60 diverse antibody–antigen complexes, using two design strategies—optimizing total Rosetta energy and optimizing interface energy alone. We utilized two novel metrics for measuring success in computational protein design. The design risk ratio (DRR) is equal to the frequency of recovery of native CDR lengths and clusters divided by the frequency of sampling of those features during the Monte Carlo design procedure. Ratios greater than 1.0 indicate that the design process is picking out the native more frequently than expected from their sampled rate. We achieved DRRs for the non-H3 CDRs of between 2.4 and 4.0. The antigen risk ratio (ARR) is the ratio of frequencies of the native amino acid types, CDR lengths, and clusters in the output decoys for simulations performed in the presence and absence of the antigen. For CDRs, we achieved cluster ARRs as high as 2.5 for L1 and 1.5 for H2. For sequence design simulations without CDR grafting, the overall recovery for the

RosettaAntibodyDesign (RAbD): A general framework for computational antibody design.

Science.gov (United States)

Adolf-Bryfogle, Jared; Kalyuzhniy, Oleks; Kubitz, Michael; Weitzner, Brian D; Hu, Xiaozhen; Adachi, Yumiko; Schief, William R; Dunbrack, Roland L

2018-04-01

A structural-bioinformatics-based computational methodology and framework have been developed for the design of antibodies to targets of interest. RosettaAntibodyDesign (RAbD) samples the diverse sequence, structure, and binding space of an antibody to an antigen in highly customizable protocols for the design of antibodies in a broad range of applications. The program samples antibody sequences and structures by grafting structures from a widely accepted set of the canonical clusters of CDRs (North et al., J. Mol. Biol., 406:228-256, 2011). It then performs sequence design according to amino acid sequence profiles of each cluster, and samples CDR backbones using a flexible-backbone design protocol incorporating cluster-based CDR constraints. Starting from an existing experimental or computationally modeled antigen-antibody structure, RAbD can be used to redesign a single CDR or multiple CDRs with loops of different length, conformation, and sequence. We rigorously benchmarked RAbD on a set of 60 diverse antibody-antigen complexes, using two design strategies-optimizing total Rosetta energy and optimizing interface energy alone. We utilized two novel metrics for measuring success in computational protein design. The design risk ratio (DRR) is equal to the frequency of recovery of native CDR lengths and clusters divided by the frequency of sampling of those features during the Monte Carlo design procedure. Ratios greater than 1.0 indicate that the design process is picking out the native more frequently than expected from their sampled rate. We achieved DRRs for the non-H3 CDRs of between 2.4 and 4.0. The antigen risk ratio (ARR) is the ratio of frequencies of the native amino acid types, CDR lengths, and clusters in the output decoys for simulations performed in the presence and absence of the antigen. For CDRs, we achieved cluster ARRs as high as 2.5 for L1 and 1.5 for H2. For sequence design simulations without CDR grafting, the overall recovery for the native

Application of computer graphics in the design of custom orthopedic implants.

Science.gov (United States)

Bechtold, J E

1986-10-01

Implementation of newly developed computer modelling techniques and computer graphics displays and software have greatly aided the orthopedic design engineer and physician in creating a custom implant with good anatomic conformity in a short turnaround time. Further advances in computerized design and manufacturing will continue to simplify the development of custom prostheses and enlarge their niche in the joint replacement market.

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.

The Research of Computer Aided Farm Machinery Designing Method Based on Ergonomics

Science.gov (United States)

Gao, Xiyin; Li, Xinling; Song, Qiang; Zheng, Ying

Along with agricultural economy development, the farm machinery product type Increases gradually, the ergonomics question is also getting more and more prominent. The widespread application of computer aided machinery design makes it possible that farm machinery design is intuitive, flexible and convenient. At present, because the developed computer aided ergonomics software has not suitable human body database, which is needed in view of farm machinery design in China, the farm machinery design have deviation in ergonomics analysis. This article puts forward that using the open database interface procedure in CATIA to establish human body database which aims at the farm machinery design, and reading the human body data to ergonomics module of CATIA can product practical application virtual body, using human posture analysis and human activity analysis module to analysis the ergonomics in farm machinery, thus computer aided farm machinery designing method based on engineering can be realized.

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.

Design, synthesis, and evaluation of an alpha-helix mimetic library targeting protein-protein interactions.

Science.gov (United States)

Shaginian, Alex; Whitby, Landon R; Hong, Sukwon; Hwang, Inkyu; Farooqi, Bilal; Searcey, Mark; Chen, Jiandong; Vogt, Peter K; Boger, Dale L

2009-04-22

The design and solution-phase synthesis of an alpha-helix mimetic library as an integral component of a small-molecule library targeting protein-protein interactions are described. The iterative design, synthesis, and evaluation of the candidate alpha-helix mimetic was initiated from a precedented triaryl template and refined by screening the designs for inhibition of MDM2/p53 binding. Upon identifying a chemically and biologically satisfactory design and consistent with the screening capabilities of academic collaborators, the corresponding complete library was assembled as 400 mixtures of 20 compounds (20 x 20 x 20-mix), where the added subunits are designed to mimic all possible permutations of the naturally occurring i, i + 4, i + 7 amino acid side chains of an alpha-helix. The library (8000 compounds) was prepared using a solution-phase synthetic protocol enlisting acid/base liquid-liquid extractions for purification on a scale that insures its long-term availability for screening campaigns. Screening of the library for inhibition of MDM2/p53 binding not only identified the lead alpha-helix mimetic upon which the library was based, but also suggests that a digestion of the initial screening results that accompany the use of such a comprehensive library can provide insights into the nature of the interaction (e.g., an alpha-helix mediated protein-protein interaction) and define the key residues and their characteristics responsible for recognition.

Design, Synthesis and Characterization of Functional Metal-Organic Framework Materials

KAUST Repository

Alamer, Badriah

2015-06-01

Over the past few decades, vast majority of industrial and academic research throughout the world has witnessed the emergence of materials that can serve as ideal candidates for potential utility in desired applications, and these materials are known as Metal Organic Framework (MOFs). This exceptional new family of porous materials is fabricated by linkage of metal ions or clusters and organic linkers via strong bonds. MOFs have been awarded with remarkable interest and widely studied due to their inherent structural methodology (e.g. use of various metals, expanded library of organic building blocks with different geometry and functionality particularly frameworks designed from carboxylate organic linkers) and unquestionably unique structural and chemical features for many practical applications. (i.e. gas storage/separation, catalysis, drug delivery etc). Simply, metal organic frameworks epitomize the beauty of porous chemical structures. From a design perspective, the introduction of the Molecular Building Block (MBB) approach is actively being pursued pathway by researchers toward the construction of MOFs by employing inorganic building blocks and organic linkers and taking advantage of not only their multiple coordination modes and geometries but also the way in which they are reticulated to generate final framework. In this thesis, research studies will be directed toward (i) the investigation of the relationship between experimental parameters and synthesis of well-known fcu –MOF, (ii) rational design and synthesis of new rare earth (RE) based MOFs, (ii) isoreticular materials based on particular MBB ([M3O(RCO2)6]), M= p-and d-block metals, and (iv) zeolite- like metal organic framework assembled from single-metal ion based MBB ([MN2(CO2)4]) via 2-, 3-,and 4-connected organic linkers. Consequently, the porosity, chemical and thermal stability, and gas sorption properties will be evaluated and detailed.

Computer utilization for design and operation of the SuperHILAC

International Nuclear Information System (INIS)

Selph, F.B.; Spence, D.A.

1974-01-01

The in-house constructed computer codes at the SuperHILAC can be divided into three main categories: (1) accelerator and component design; (2) control and operation; and (3) performance and diagnostics. The first category includes design programs of rf cavities, magnets, and beam optics. The second group contains programs for administration and logbook entries, machine parameter specifications, and openloop parameter control. Programs in the third category are those which directly or indirectly test the mechanical design and geometry of the machine, such as magnet testing, drift-tube-alignment, beam behavior and diagnostics. The present conversion of the SuperHILAC to computer control and a dual-ion time-sharing mode of operation is outlined in context with the complexities of operating this multi-ion, variable energy accelerator. Routines are discussed from the user's standpoint, covering such topics as on-line/off-line implementation, expected gain, actual results, and differences in characteristics which determine the method of computation. (U.S.)

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

"Glitch Logic" and Applications to Computing and Information Security

Science.gov (United States)

Stoica, Adrian; Katkoori, Srinivas

2009-01-01

This paper introduces a new method of information processing in digital systems, and discusses its potential benefits to computing and information security. The new method exploits glitches caused by delays in logic circuits for carrying and processing information. Glitch processing is hidden to conventional logic analyses and undetectable by traditional reverse engineering techniques. It enables the creation of new logic design methods that allow for an additional controllable "glitch logic" processing layer embedded into a conventional synchronous digital circuits as a hidden/covert information flow channel. The combination of synchronous logic with specific glitch logic design acting as an additional computing channel reduces the number of equivalent logic designs resulting from synthesis, thus implicitly reducing the possibility of modification and/or tampering with the design. The hidden information channel produced by the glitch logic can be used: 1) for covert computing/communication, 2) to prevent reverse engineering, tampering, and alteration of design, and 3) to act as a channel for information infiltration/exfiltration and propagation of viruses/spyware/Trojan horses.

An Algorithm for Integrated Subsystem Embodiment and System Synthesis

Science.gov (United States)

Lewis, Kemper

1997-01-01

Consider the statement,'A system has two coupled subsystems, one of which dominates the design process. Each subsystem consists of discrete and continuous variables, and is solved using sequential analysis and solution.' To address this type of statement in the design of complex systems, three steps are required, namely, the embodiment of the statement in terms of entities on a computer, the mathematical formulation of subsystem models, and the resulting solution and system synthesis. In complex system decomposition, the subsystems are not isolated, self-supporting entities. Information such as constraints, goals, and design variables may be shared between entities. But many times in engineering problems, full communication and cooperation does not exist, information is incomplete, or one subsystem may dominate the design. Additionally, these engineering problems give rise to mathematical models involving nonlinear functions of both discrete and continuous design variables. In this dissertation an algorithm is developed to handle these types of scenarios for the domain-independent integration of subsystem embodiment, coordination, and system synthesis using constructs from Decision-Based Design, Game Theory, and Multidisciplinary Design Optimization. Implementation of the concept in this dissertation involves testing of the hypotheses using example problems and a motivating case study involving the design of a subsonic passenger aircraft.

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.

Combining on-chip synthesis of a focused combinatorial library with computational target prediction reveals imidazopyridine GPCR ligands.

Science.gov (United States)

Reutlinger, Michael; Rodrigues, Tiago; Schneider, Petra; Schneider, Gisbert

2014-01-07

Using the example of the Ugi three-component reaction we report a fast and efficient microfluidic-assisted entry into the imidazopyridine scaffold, where building block prioritization was coupled to a new computational method for predicting ligand-target associations. We identified an innovative GPCR-modulating combinatorial chemotype featuring ligand-efficient adenosine A1/2B and adrenergic α1A/B receptor antagonists. Our results suggest the tight integration of microfluidics-assisted synthesis with computer-based target prediction as a viable approach to rapidly generate bioactivity-focused combinatorial compound libraries with high success rates. Copyright © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Simulation-Optimization Framework for Synthesis and Design of Natural Gas Downstream Utilization Networks

Directory of Open Access Journals (Sweden)

Saad A. Al-Sobhi

2018-02-01

Full Text Available Many potential diversification and conversion options are available for utilization of natural gas resources, and several design configurations and technology choices exist for conversion of natural gas to value-added products. Therefore, a detailed mathematical model is desirable for selection of optimal configuration and operating mode among the various options available. In this study, we present a simulation-optimization framework for the optimal selection of economic and environmentally sustainable pathways for natural gas downstream utilization networks by optimizing process design and operational decisions. The main processes (e.g., LNG, GTL, and methanol production, along with different design alternatives in terms of flow-sheeting for each main processing unit (namely syngas preparation, liquefaction, N2 rejection, hydrogen, FT synthesis, methanol synthesis, FT upgrade, and methanol upgrade units, are used for superstructure development. These processes are simulated using ASPEN Plus V7.3 to determine the yields of different processing units under various operating modes. The model has been applied to maximize total profit of the natural gas utilization system with penalties for environmental impact, represented by CO2eq emission obtained using ASPEN Plus for each flowsheet configuration and operating mode options. The performance of the proposed modeling framework is demonstrated using a case study.

Quality assurance of analytical, scientific, and design computer programs for nuclear power plants

International Nuclear Information System (INIS)

1994-06-01

This Standard applies to the design and development, modification, documentation, execution, and configuration management of computer programs used to perform analytical, scientific, and design computations during the design and analysis of safety-related nuclear power plant equipment, systems, structures, and components as identified by the owner. 2 figs

Quality assurance of analytical, scientific, and design computer programs for nuclear power plants

Energy Technology Data Exchange (ETDEWEB)

NONE

1994-06-01

This Standard applies to the design and development, modification, documentation, execution, and configuration management of computer programs used to perform analytical, scientific, and design computations during the design and analysis of safety-related nuclear power plant equipment, systems, structures, and components as identified by the owner. 2 figs.

AGS - The ISR computer program for synchrotron design, orbit analysis and insertion matching

International Nuclear Information System (INIS)

Keil, E.; Marti, Y.; Montague, B.W.; Sudboe, A.

1975-01-01

This is a detailed guide to the use of the current version of a FORTRAN program for carrying out computations required in the design or modification of alternating-gradient synchrotrons and storage rings. The program, which runs on the CDC 7600 computer at CERN, computes linear transformation functions, and modifications of parameters to achieve specified properties; it tracks sets of particle trajectories, finds closed orbits when elements of the structure are displaced, computes the equilibrium orbit, designs closed-orbit bumps, tracks betatron functions through the structure, and matches insertions in the structure to specified betatron and dispersion functions. The report supersedes CERN 69-5 (AGS - The ISR computer system for synchrotron design and orbit analysis, by E. Keil and P. Strolin). (Author)

Sound Synthesis of the Harpsichord Using a Computationally Efficient Physical Model

Science.gov (United States)

Välimäki, Vesa; Penttinen, Henri; Knif, Jonte; Laurson, Mikael; Erkut, Cumhur

2004-12-01

A sound synthesis algorithm for the harpsichord has been developed by applying the principles of digital waveguide modeling. A modification to the loss filter of the string model is introduced that allows more flexible control of decay rates of partials than is possible with a one-pole digital filter, which is a usual choice for the loss filter. A version of the commuted waveguide synthesis approach is used, where each tone is generated with a parallel combination of the string model and a second-order resonator that are excited with a common excitation signal. The second-order resonator, previously proposed for this purpose, approximately simulates the beating effect appearing in many harpsichord tones. The characteristic key-release thump terminating harpsichord tones is reproduced by triggering a sample that has been extracted from a recording. A digital filter model for the soundboard has been designed based on recorded bridge impulse responses of the harpsichord. The output of the string models is injected in the soundboard filter that imitates the reverberant nature of the soundbox and, particularly, the ringing of the short parts of the strings behind the bridge.

Sound Synthesis of the Harpsichord Using a Computationally Efficient Physical Model

Directory of Open Access Journals (Sweden)

Knif Jonte

2004-01-01

Full Text Available A sound synthesis algorithm for the harpsichord has been developed by applying the principles of digital waveguide modeling. A modification to the loss filter of the string model is introduced that allows more flexible control of decay rates of partials than is possible with a one-pole digital filter, which is a usual choice for the loss filter. A version of the commuted waveguide synthesis approach is used, where each tone is generated with a parallel combination of the string model and a second-order resonator that are excited with a common excitation signal. The second-order resonator, previously proposed for this purpose, approximately simulates the beating effect appearing in many harpsichord tones. The characteristic key-release thump terminating harpsichord tones is reproduced by triggering a sample that has been extracted from a recording. A digital filter model for the soundboard has been designed based on recorded bridge impulse responses of the harpsichord. The output of the string models is injected in the soundboard filter that imitates the reverberant nature of the soundbox and, particularly, the ringing of the short parts of the strings behind the bridge.

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

Building block synthesis using the polymerase chain assembly method.

Science.gov (United States)

Marchand, Julie A; Peccoud, Jean

2012-01-01

De novo gene synthesis allows the creation of custom DNA molecules without the typical constraints of traditional cloning assembly: scars, restriction site incompatibility, and the quest to find all the desired parts to name a few. Moreover, with the help of computer-assisted design, the perfect DNA molecule can be created along with its matching sequence ready to download. The challenge is to build the physical DNA molecules that have been designed with the software. Although there are several DNA assembly methods, this section presents and describes a method using the polymerase chain assembly (PCA).

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...

Mechanism design visual and programmable approaches

CERN Document Server

Russell, Kevin; Sodhi, Raj S

2013-01-01

"… the book provides a lot of MATLAB® and SimMechanics examples. Students could benefit from the experience of solving the complex spatial synthesis problems using computer tools. The mathematics software tools are very efficient to do the displacement analysis, too."-Wen-Tzong Lee, National Pingtung University of Science and Technology, Neipu, Taiwan"The book covers a vast range of mechanism kinematics and design. The algorithm covering the topics presented is useful for mechanism design in class and homework assignments. The book provides an alternative modern tool, as compared to kinematics analysis methods based on Fortran or QuickBasic algorithms, covering all topics for mechanism design."-Thomas G. Chondros, University of Patras, Greece"… well elaborated for students at their first approach to the subject of mechanism design and its computation with MATLAB®."-Marco Ceccarelli, University of Cassino and South Latium, Italy.

Synthesis of nanocrystalline Y2O3 in a specially designed atmospheric pressure radio frequency thermal plasma reactor

International Nuclear Information System (INIS)

Dhamale, G. D.; Mathe, V. L.; Bhoraskar, S. V.; Sahasrabudhe, S. N.; Ghorui, S.

2015-01-01

Synthesis of yttrium oxide nanoparticles in a specially designed radio frequency thermal plasma reactor is reported. Good crystallinity, narrow size distribution, low defect state concentration, high purity, good production rate, single-step synthesis, and simultaneous formation of nanocrystalline monoclinic and cubic phases are some of the interesting features observed. Synthesized particles are characterized through X-ray diffraction, transmission electron microscopy, scanning electron microscopy, Fourier transform infrared spectroscopy, thermo-luminescence (TL), and Brunauer–Emmett–Teller surface area analysis. Polymorphism of the nanocrystalline yttria is addressed in detail. Synthesis mechanism is explored through in-situ emission spectroscopy. Post-synthesis environmental effects and possible methods to eliminate the undesired phases are probed. Defect states are investigated through the study of TL spectra

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

A strategy for reducing turnaround time in design optimization using a distributed computer system

Science.gov (United States)

Young, Katherine C.; Padula, Sharon L.; Rogers, James L.

1988-01-01

There is a need to explore methods for reducing lengthly computer turnaround or clock time associated with engineering design problems. Different strategies can be employed to reduce this turnaround time. One strategy is to run validated analysis software on a network of existing smaller computers so that portions of the computation can be done in parallel. This paper focuses on the implementation of this method using two types of problems. The first type is a traditional structural design optimization problem, which is characterized by a simple data flow and a complicated analysis. The second type of problem uses an existing computer program designed to study multilevel optimization techniques. This problem is characterized by complicated data flow and a simple analysis. The paper shows that distributed computing can be a viable means for reducing computational turnaround time for engineering design problems that lend themselves to decomposition. Parallel computing can be accomplished with a minimal cost in terms of hardware and software.

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

Equivalence Checking between Pre-synthesis and Post-synthesis Programs by Using VIS

Energy Technology Data Exchange (ETDEWEB)

Lee, Jonghoon; Yoo, Junbeom [Konkuk Univ., Seoul (Korea, Republic of); Choi, Jonggyun; Lee, Jangsoo [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

2013-05-15

PLC (Programmable Logic Controller)-based Software development, the design programs are translated into implementation programs, and behavioral equivalence between the design and implementation is demonstrated by formal method based technique. In FPGA-based software development, the design programs are also synthesized into implementation programs. However, in this process, testing and simulation based comparison techniques are mainly used. This paper proposes a formal method based technique to demonstrate behavioral equivalence between pre-synthesis and post-synthesis programs with VIS (Verification Interacting with Synthesis) verification system. We translated into BLIF-MV which is front-end of VIS, from Verlag and EDIF net list which synthesized from the same Verlag by an automatic synthesis tool. This paper proposes a formal method based technique to confirm correctness of synthesis by using equivalence checking of VIS verification system. In order to confirm the effectiveness of the proposed technique, we performed a case study with a part of prototype version of the RPS BP, and demonstrated a behavioral equivalence between Verlag HDL and EDIF post-synthesis net list.

Equivalence Checking between Pre-synthesis and Post-synthesis Programs by Using VIS

International Nuclear Information System (INIS)

Lee, Jonghoon; Yoo, Junbeom; Choi, Jonggyun; Lee, Jangsoo

2013-01-01

PLC (Programmable Logic Controller)-based Software development, the design programs are translated into implementation programs, and behavioral equivalence between the design and implementation is demonstrated by formal method based technique. In FPGA-based software development, the design programs are also synthesized into implementation programs. However, in this process, testing and simulation based comparison techniques are mainly used. This paper proposes a formal method based technique to demonstrate behavioral equivalence between pre-synthesis and post-synthesis programs with VIS (Verification Interacting with Synthesis) verification system. We translated into BLIF-MV which is front-end of VIS, from Verlag and EDIF net list which synthesized from the same Verlag by an automatic synthesis tool. This paper proposes a formal method based technique to confirm correctness of synthesis by using equivalence checking of VIS verification system. In order to confirm the effectiveness of the proposed technique, we performed a case study with a part of prototype version of the RPS BP, and demonstrated a behavioral equivalence between Verlag HDL and EDIF post-synthesis net list

Fuel from the synthesis gas - the role of process engineering

Energy Technology Data Exchange (ETDEWEB)

Stelmachowski, Marek; Nowicki, Lech [Technical Univ. of Lodz, Dept. of Environmental Engineering Systems, Lodz (Poland)

2003-02-01

The paper presents the conclusions obtained in the investigations of methanol synthesis, Fischer-Tropsch synthesis, and higher alcohols synthesis from syngas as a raw material in slurry reactors. The overview of the role of process engineering was made on the basis of the experience in optimizing process conditions, modeling reactors and working out new technologies. Experimental data, obtained with a laboratory-stirred autoclave and theoretical considerations were used to develop the kinetic models that can describe the product formation and the model of the simultaneous phase and chemical equilibrium for the methanol and Fischer-Tropsch syntheses in the slurry reactors. These models were employed in modeling of the bubble-column slurry reactor (BCSR). Based on these considerations, a computer simulation of the low-pressure methanol synthesis for the pilot-scale, BCSR, was devised. The results of the calculations and the conclusions could be employed in the process for designing an industrial plant. (Author)

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.

Design and synthesis of diverse functional kinked nanowire structures for nanoelectronic bioprobes.

Science.gov (United States)

Xu, Lin; Jiang, Zhe; Qing, Quan; Mai, Liqiang; Zhang, Qingjie; Lieber, Charles M

2013-02-13

Functional kinked nanowires (KNWs) represent a new class of nanowire building blocks, in which functional devices, for example, nanoscale field-effect transistors (nanoFETs), are encoded in geometrically controlled nanowire superstructures during synthesis. The bottom-up control of both structure and function of KNWs enables construction of spatially isolated point-like nanoelectronic probes that are especially useful for monitoring biological systems where finely tuned feature size and structure are highly desired. Here we present three new types of functional KNWs including (1) the zero-degree KNW structures with two parallel heavily doped arms of U-shaped structures with a nanoFET at the tip of the "U", (2) series multiplexed functional KNW integrating multi-nanoFETs along the arm and at the tips of V-shaped structures, and (3) parallel multiplexed KNWs integrating nanoFETs at the two tips of W-shaped structures. First, U-shaped KNWs were synthesized with separations as small as 650 nm between the parallel arms and used to fabricate three-dimensional nanoFET probes at least 3 times smaller than previous V-shaped designs. In addition, multiple nanoFETs were encoded during synthesis in one of the arms/tip of V-shaped and distinct arms/tips of W-shaped KNWs. These new multiplexed KNW structures were structurally verified by optical and electron microscopy of dopant-selective etched samples and electrically characterized using scanning gate microscopy and transport measurements. The facile design and bottom-up synthesis of these diverse functional KNWs provides a growing toolbox of building blocks for fabricating highly compact and multiplexed three-dimensional nanoprobes for applications in life sciences, including intracellular and deep tissue/cell recordings.

Basic design of parallel computational program for probabilistic structural analysis

International Nuclear Information System (INIS)

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

1999-06-01

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

Basic design of parallel computational program for probabilistic structural analysis

Energy Technology Data Exchange (ETDEWEB)

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

1999-06-01

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

Handbook of computational quantum chemistry

CERN Document Server

Cook, David B

2005-01-01

Quantum chemistry forms the basis of molecular modeling, a tool widely used to obtain important chemical information and visual images of molecular systems. Recent advances in computing have resulted in considerable developments in molecular modeling, and these developments have led to significant achievements in the design and synthesis of drugs and catalysts. This comprehensive text provides upper-level undergraduates and graduate students with an introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations.Wri

A generic methodology for processing route synthesis and design based on superstructure optimization

DEFF Research Database (Denmark)

Bertran, Maria-Ona; Frauzem, Rebecca; Sanchez-Arcilla, Ana Sofia

2017-01-01

a specially developed knowledge representation system, and (2) Super-O, a software interface that guides users through the formulation and solution of synthesis problems. Super-O transfers data between the different tools, including a library of generic models, representing a wide range of processing options...... are resolved and targets for improvement are identified through the use of integrated tools. In Stage 3, new alternatives are generated using the selected route and the previously identified targets. In addition to the various computer-aided tools, two special tools are presented: (1) a database employing...

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.

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

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.

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

Engineering computer graphics in gas turbine engine design, analysis and manufacture

Science.gov (United States)

Lopatka, R. S.

1975-01-01

A time-sharing and computer graphics facility designed to provide effective interactive tools to a large number of engineering users with varied requirements was described. The application of computer graphics displays at several levels of hardware complexity and capability is discussed, with examples of graphics systems tracing gas turbine product development, beginning with preliminary design through manufacture. Highlights of an operating system stylized for interactive engineering graphics is described.

Cognitive engineering in the design of human-computer interaction and expert systems

International Nuclear Information System (INIS)

Salvendy, G.

1987-01-01

The 68 papers contributing to this book cover the following areas: Theories of Interface Design; Methodologies of Interface Design; Applications of Interface Design; Software Design; Human Factors in Speech Technology and Telecommunications; Design of Graphic Dialogues; Knowledge Acquisition for Knowledge-Based Systems; Design, Evaluation and Use of Expert Systems. This demonstrates the dual role of cognitive engineering. On the one hand cognitive engineering is utilized to design computing systems which are compatible with human cognition and can be effectively and be easily utilized by all individuals. On the other hand, cognitive engineering is utilized to transfer human cognition into the computer for the purpose of building expert systems. Two papers are of interest to INIS

Solving fault diagnosis problems linear synthesis techniques

CERN Document Server

Varga, Andreas

2017-01-01

This book addresses fault detection and isolation topics from a computational perspective. Unlike most existing literature, it bridges the gap between the existing well-developed theoretical results and the realm of reliable computational synthesis procedures. The model-based approach to fault detection and diagnosis has been the subject of ongoing research for the past few decades. While the theoretical aspects of fault diagnosis on the basis of linear models are well understood, most of the computational methods proposed for the synthesis of fault detection and isolation filters are not satisfactory from a numerical standpoint. Several features make this book unique in the fault detection literature: Solution of standard synthesis problems in the most general setting, for both continuous- and discrete-time systems, regardless of whether they are proper or not; consequently, the proposed synthesis procedures can solve a specific problem whenever a solution exists Emphasis on the best numerical algorithms to ...

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.

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...

Development of computational methods of design by analysis for pressure vessel components

International Nuclear Information System (INIS)

Bao Shiyi; Zhou Yu; He Shuyan; Wu Honglin

2005-01-01

Stress classification is not only one of key steps when pressure vessel component is designed by analysis, but also a difficulty which puzzles engineers and designers at all times. At present, for calculating and categorizing the stress field of pressure vessel components, there are several computation methods of design by analysis such as Stress Equivalent Linearization, Two-Step Approach, Primary Structure method, Elastic Compensation method, GLOSS R-Node method and so on, that are developed and applied. Moreover, ASME code also gives an inelastic method of design by analysis for limiting gross plastic deformation only. When pressure vessel components design by analysis, sometimes there are huge differences between the calculating results for using different calculating and analysis methods mentioned above. As consequence, this is the main reason that affects wide application of design by analysis approach. Recently, a new approach, presented in the new proposal of a European Standard, CEN's unfired pressure vessel standard EN 13445-3, tries to avoid problems of stress classification by analyzing pressure vessel structure's various failure mechanisms directly based on elastic-plastic theory. In this paper, some stress classification methods mentioned above, are described briefly. And the computational methods cited in the European pressure vessel standard, such as Deviatoric Map, and nonlinear analysis methods (plastic analysis and limit analysis), are depicted compendiously. Furthermore, the characteristics of computational methods of design by analysis are summarized for selecting the proper computational method when design pressure vessel component by analysis. (authors)

The family of standard hydrogen monitoring system computer software design description: Revision 2

International Nuclear Information System (INIS)

Bender, R.M.

1994-01-01

In March 1990, 23 waste tanks at the Hanford Nuclear Reservation were identified as having the potential for the buildup of gas to a flammable or explosive level. As a result of the potential for hydrogen gas buildup, a project was initiated to design a standard hydrogen monitoring system (SHMS) for use at any waste tank to analyze gas samples for hydrogen content. Since it was originally deployed three years ago, two variations of the original system have been developed: the SHMS-B and SHMS-C. All three are currently in operation at the tank farms and will be discussed in this document. To avoid confusion in this document, when a feature is common to all three of the SHMS variants, it will be referred to as ''The family of SHMS.'' When it is specific to only one or two, they will be identified. The purpose of this computer software design document is to provide the following: the computer software requirements specification that documents the essential requirements of the computer software and its external interfaces; the computer software design description; the computer software user documentation for using and maintaining the computer software and any dedicated hardware; and the requirements for computer software design verification and validation

A methodology for the synthesis of heat exchanger networks having large numbers of uncertain parameters

International Nuclear Information System (INIS)

Novak Pintarič, Zorka; Kravanja, Zdravko

2015-01-01

This paper presents a robust computational methodology for the synthesis and design of flexible HEN (Heat Exchanger Networks) having large numbers of uncertain parameters. This methodology combines several heuristic methods which progressively lead to a flexible HEN design at a specific level of confidence. During the first step, a HEN topology is generated under nominal conditions followed by determining those points critical for flexibility. A significantly reduced multi-scenario model for flexible HEN design is formulated at the nominal point with the flexibility constraints at the critical points. The optimal design obtained is tested by stochastic Monte Carlo optimization and the flexibility index through solving one-scenario problems within a loop. This presented methodology is novel regarding the enormous reduction of scenarios in HEN design problems, and computational effort. Despite several simplifications, the capability of designing flexible HENs with large numbers of uncertain parameters, which are typical throughout industry, is not compromised. An illustrative case study is presented for flexible HEN synthesis comprising 42 uncertain parameters. - Highlights: • Methodology for HEN (Heat Exchanger Network) design under uncertainty is presented. • The main benefit is solving HENs having large numbers of uncertain parameters. • Drastically reduced multi-scenario HEN design problem is formulated through several steps. • Flexibility of HEN is guaranteed at a specific level of confidence.

Computer problem-solving coaches for introductory physics: Design and usability studies

Science.gov (United States)

Ryan, Qing X.; Frodermann, Evan; Heller, Kenneth; Hsu, Leonardo; Mason, Andrew

2016-06-01

The combination of modern computing power, the interactivity of web applications, and the flexibility of object-oriented programming may finally be sufficient to create computer coaches that can help students develop metacognitive problem-solving skills, an important competence in our rapidly changing technological society. However, no matter how effective such coaches might be, they will only be useful if they are attractive to students. We describe the design and testing of a set of web-based computer programs that act as personal coaches to students while they practice solving problems from introductory physics. The coaches are designed to supplement regular human instruction, giving students access to effective forms of practice outside class. We present results from large-scale usability tests of the computer coaches and discuss their implications for future versions of the coaches.

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.

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.)

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…

Photonic network-on-chip design

CERN Document Server

Bergman, Keren; Biberman, Aleksandr; Chan, Johnnie; Hendry, Gilbert

2013-01-01

This book provides a comprehensive synthesis of the theory and practice of photonic devices for networks-on-chip. It outlines the issues in designing photonic network-on-chip architectures for future many-core high performance chip multiprocessors. The discussion is built from the bottom up: starting with the design and implementation of key photonic devices and building blocks, reviewing networking and network-on-chip theory and existing research, and finishing with describing various architectures, their characteristics, and the impact they will have on a computing system. After acquainting

Systemic design methodologies for electrical energy systems analysis, synthesis and management

CERN Document Server

Roboam, Xavier

2012-01-01

This book proposes systemic design methodologies applied to electrical energy systems, in particular analysis and system management, modeling and sizing tools. It includes 8 chapters: after an introduction to the systemic approach (history, basics & fundamental issues, index terms) for designing energy systems, this book presents two different graphical formalisms especially dedicated to multidisciplinary devices modeling, synthesis and analysis: Bond Graph and COG/EMR. Other systemic analysis approaches for quality and stability of systems, as well as for safety and robustness analysis tools are also proposed. One chapter is dedicated to energy management and another is focused on Monte Carlo algorithms for electrical systems and networks sizing. The aim of this book is to summarize design methodologies based in particular on a systemic viewpoint, by considering the system as a whole. These methods and tools are proposed by the most important French research laboratories, which have many scientific partn...

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...

DREAMS and IMAGE: A Model and Computer Implementation for Concurrent, Life-Cycle Design of Complex Systems

Science.gov (United States)

Hale, Mark A.; Craig, James I.; Mistree, Farrokh; Schrage, Daniel P.

1995-01-01

Computing architectures are being assembled that extend concurrent engineering practices by providing more efficient execution and collaboration on distributed, heterogeneous computing networks. Built on the successes of initial architectures, requirements for a next-generation design computing infrastructure can be developed. These requirements concentrate on those needed by a designer in decision-making processes from product conception to recycling and can be categorized in two areas: design process and design information management. A designer both designs and executes design processes throughout design time to achieve better product and process capabilities while expanding fewer resources. In order to accomplish this, information, or more appropriately design knowledge, needs to be adequately managed during product and process decomposition as well as recomposition. A foundation has been laid that captures these requirements in a design architecture called DREAMS (Developing Robust Engineering Analysis Models and Specifications). In addition, a computing infrastructure, called IMAGE (Intelligent Multidisciplinary Aircraft Generation Environment), is being developed that satisfies design requirements defined in DREAMS and incorporates enabling computational technologies.

Solution-based synthesis and design of late transition metal chalcogenide materials for oxygen reduction reaction (ORR).

Science.gov (United States)

Gao, Min-Rui; Jiang, Jun; Yu, Shu-Hong

2012-01-09

Late transition metal chalcogenide (LTMC) nanomaterials have been introduced as a promising Pt-free oxygen reduction reaction (ORR) electrocatalysts because of their low cost, good ORR activity, high methanol tolerance, and facile synthesis. Herein, an overview on the design and synthesis of LTMC nanomaterials by solution-based strategies is presented along with their ORR performances. Current solution-based synthetic approaches towards LTMC nanomaterials include a hydrothermal/solvothermal approach, single-source precursor approach, hot-injection approach, template-directed soft synthesis, and Kirkendall-effect-induced soft synthesis. Although the ORR activity and stability of LTMC nanomaterials are still far from what is needed for practical fuel-cell applications, much enhanced electrocatalytic performance can be expected. Recent advances have emphasized that decorating the surface of the LTMC nanostructures with other functional nanoparticles can lead to much better ORR catalytic activity. It is believed that new synthesis approaches to LTMCs, modification techniques of LTMCs, and LTMCs with desirable morphology, size, composition, and structures are expected to be developed in the future to satisfy the requirements of commercial fuel cells. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.