WorldWideScience

Sample records for computational chemistry experimental

  1. Computational chemistry

    Science.gov (United States)

    Arnold, J. O.

    1987-01-01

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

  2. Transuranic Computational Chemistry.

    Science.gov (United States)

    Kaltsoyannis, Nikolas

    2018-02-26

    Recent developments in the chemistry of the transuranic elements are surveyed, with particular emphasis on computational contributions. Examples are drawn from molecular coordination and organometallic chemistry, and from the study of extended solid systems. The role of the metal valence orbitals in covalent bonding is a particular focus, especially the consequences of the stabilization of the 5f orbitals as the actinide series is traversed. The fledgling chemistry of transuranic elements in the +II oxidation state is highlighted. Throughout, the symbiotic interplay of experimental and computational studies is emphasized; the extraordinary challenges of experimental transuranic chemistry afford computational chemistry a particularly valuable role at the frontier of the periodic table. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Exercises in Computational Chemistry

    DEFF Research Database (Denmark)

    Spanget-Larsen, Jens

    2016-01-01

    A selection of HyperChem© PC-exercises in computational chemistry. Answers to most questions are appended (Roskilde University 2014-16).......A selection of HyperChem© PC-exercises in computational chemistry. Answers to most questions are appended (Roskilde University 2014-16)....

  4. An Insight into Flotation Chemistry of Pyrite with Isomeric Xanthates: A Combined Experimental and Computational Study

    Directory of Open Access Journals (Sweden)

    Guihong Han

    2018-04-01

    Full Text Available The flotation chemistry between pyrite and isomeric xanthates (butyl xanthate and isobutyl xanthate was investigated by means of adsorption experiments, surface tension tests, and molecular dynamic simulations in this work. The flotation chemical results were confirmed and further interpreted by quantum chemical calculations. The experiment results demonstrated that the isobutyl xanthate exhibited superior adsorption capacity and surface activity than those of butyl xanthate in flotation chemistry. In addition, molecular dynamic simulations were simultaneously performed in constant number, constant volume and temperature (NVT, and constant number, constant volume, and pressure (NPT ensemble, indicating that the NPT ensemble was more suitable to the flotation system and the isobutyl xanthate was easier to be adsorbed on pyrite surface compared with butyl xanthate during an appropriate range of concentrations. Furthermore, the quantum chemical calculations elucidated that the isobutyl xanthate presented higher reactivity than that of the corresponding butyl xanthate based on the frontier molecular orbital theory of chemical reactivity, which was consistent with experimental and simulation results obtained. This work can provide theoretical guidance for an in-depth study of the flotation chemistry of pyrite with isomeric xanthates.

  5. Computational quantum chemistry website

    International Nuclear Information System (INIS)

    1997-01-01

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

  6. Computational chemistry research

    Science.gov (United States)

    Levin, Eugene

    1987-01-01

    Task 41 is composed of two parts: (1) analysis and design studies related to the Numerical Aerodynamic Simulation (NAS) Extended Operating Configuration (EOC) and (2) computational chemistry. During the first half of 1987, Dr. Levin served as a member of an advanced system planning team to establish the requirements, goals, and principal technical characteristics of the NAS EOC. A paper entitled 'Scaling of Data Communications for an Advanced Supercomputer Network' is included. The high temperature transport properties (such as viscosity, thermal conductivity, etc.) of the major constituents of air (oxygen and nitrogen) were correctly determined. The results of prior ab initio computer solutions of the Schroedinger equation were combined with the best available experimental data to obtain complete interaction potentials for both neutral and ion-atom collision partners. These potentials were then used in a computer program to evaluate the collision cross-sections from which the transport properties could be determined. A paper entitled 'High Temperature Transport Properties of Air' is included.

  7. Harmony of computational quantum chemistry and experimental chemistry: Comprehensive DFT studies, microsynthesis, and characterization of mustard gas polysulfide analogues

    Science.gov (United States)

    Saeidian, Hamid; Faraz, Sajjad Mousavi; Mirjafary, Zohreh; Babri, Mehran

    2018-05-01

    After microsynthesis, structures of mustard gas polysulfide analogues were characterized using electron impact (EI) mass spectrometry. General EI fragmentation pathways for such compounds are proposed. The structure of sulfur mustard (HD) and its two other polysulfide analogues have been examined through B3LYP/6-311++G(2d, 2p) calculations. Geometrical analysis of HD shows that the calculated bond distances are satisfactorily comparable with experimental results. Calculated NMR chemical shifts for HD also were compared with experimental data, indicating good agreement both for 1H and 13C atoms. The vibrational frequencies of HD and polysulfide analogues have been precisely assigned. At the end, based on visual inspection of lowest unoccupied molecular orbitals and the relative difference in the total energies of their episulfonium ions, relative reactivity of HD and its polysulfide analogues were investigated.

  8. Computational Chemistry Comparison and Benchmark Database

    Science.gov (United States)

    SRD 101 NIST Computational Chemistry Comparison and Benchmark Database (Web, free access)   The NIST Computational Chemistry Comparison and Benchmark Database is a collection of experimental and ab initio thermochemical properties for a selected set of molecules. The goals are to provide a benchmark set of molecules for the evaluation of ab initio computational methods and allow the comparison between different ab initio computational methods for the prediction of thermochemical properties.

  9. Corrosion chemistry closing comments: opportunities in corrosion science facilitated by operando experimental characterization combined with multi-scale computational modelling.

    Science.gov (United States)

    Scully, John R

    2015-01-01

    Recent advances in characterization tools, computational capabilities, and theories have created opportunities for advancement in understanding of solid-fluid interfaces at the nanoscale in corroding metallic systems. The Faraday Discussion on Corrosion Chemistry in 2015 highlighted some of the current needs, gaps and opportunities in corrosion science. Themes were organized into several hierarchical categories that provide an organizational framework for corrosion. Opportunities to develop fundamental physical and chemical data which will enable further progress in thermodynamic and kinetic modelling of corrosion were discussed. These will enable new and better understanding of unit processes that govern corrosion at the nanoscale. Additional topics discussed included scales, films and oxides, fluid-surface and molecular-surface interactions, selected topics in corrosion science and engineering as well as corrosion control. Corrosion science and engineering topics included complex alloy dissolution, local corrosion, and modelling of specific corrosion processes that are made up of collections of temporally and spatially varying unit processes such as oxidation, ion transport, and competitive adsorption. Corrosion control and mitigation topics covered some new insights on coatings and inhibitors. Further advances in operando or in situ experimental characterization strategies at the nanoscale combined with computational modelling will enhance progress in the field, especially if coupling across length and time scales can be achieved incorporating the various phenomena encountered in corrosion. Readers are encouraged to not only to use this ad hoc organizational scheme to guide their immersion into the current opportunities in corrosion chemistry, but also to find value in the information presented in their own ways.

  10. Recent development in computational actinide chemistry

    International Nuclear Information System (INIS)

    Li Jun

    2008-01-01

    Ever since the Manhattan project in World War II, actinide chemistry has been essential for nuclear science and technology. Yet scientists still seek the ability to interpret and predict chemical and physical properties of actinide compounds and materials using first-principle theory and computational modeling. Actinide compounds are challenging to computational chemistry because of their complicated electron correlation effects and relativistic effects, including spin-orbit coupling effects. There have been significant developments in theoretical studies on actinide compounds in the past several years. The theoretical capabilities coupled with new experimental characterization techniques now offer a powerful combination for unraveling the complexities of actinide chemistry. In this talk, we will provide an overview of our own research in this field, with particular emphasis on applications of relativistic density functional and ab initio quantum chemical methods to the geometries, electronic structures, spectroscopy and excited-state properties of small actinide molecules such as CUO and UO 2 and some large actinide compounds relevant to separation and environment science. The performance of various density functional approaches and wavefunction theory-based electron correlation methods will be compared. The results of computational modeling on the vibrational, electronic, and NMR spectra of actinide compounds will be briefly discussed as well [1-4]. We will show that progress in relativistic quantum chemistry, computer hardware and computational chemistry software has enabled computational actinide chemistry to emerge as a powerful and predictive tool for research in actinide chemistry. (authors)

  11. Using Computer Simulations in Chemistry Problem Solving

    Science.gov (United States)

    Avramiotis, Spyridon; Tsaparlis, Georgios

    2013-01-01

    This study is concerned with the effects of computer simulations of two novel chemistry problems on the problem solving ability of students. A control-experimental group, equalized by pair groups (n[subscript Exp] = n[subscript Ctrl] = 78), research design was used. The students had no previous experience of chemical practical work. Student…

  12. Recent computational chemistry

    International Nuclear Information System (INIS)

    Onishi, Taku

    2015-01-01

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

  13. Recent computational chemistry

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-12-31

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

  14. Relativistic quantum chemistry on quantum computers

    DEFF Research Database (Denmark)

    Veis, L.; Visnak, J.; Fleig, T.

    2012-01-01

    The past few years have witnessed a remarkable interest in the application of quantum computing for solving problems in quantum chemistry more efficiently than classical computers allow. Very recently, proof-of-principle experimental realizations have been reported. However, so far only...... the nonrelativistic regime (i.e., the Schrodinger equation) has been explored, while it is well known that relativistic effects can be very important in chemistry. We present a quantum algorithm for relativistic computations of molecular energies. We show how to efficiently solve the eigenproblem of the Dirac......-Coulomb Hamiltonian on a quantum computer and demonstrate the functionality of the proposed procedure by numerical simulations of computations of the spin-orbit splitting in the SbH molecule. Finally, we propose quantum circuits with three qubits and nine or ten controlled-NOT (CNOT) gates, which implement a proof...

  15. A DFT-Based Computational-Experimental Methodology for Synthetic Chemistry: Example of Application to the Catalytic Opening of Epoxides by Titanocene.

    Science.gov (United States)

    Jaraíz, Martín; Enríquez, Lourdes; Pinacho, Ruth; Rubio, José E; Lesarri, Alberto; López-Pérez, José L

    2017-04-07

    A novel DFT-based Reaction Kinetics (DFT-RK) simulation approach, employed in combination with real-time data from reaction monitoring instrumentation (like UV-vis, FTIR, Raman, and 2D NMR benchtop spectrometers), is shown to provide a detailed methodology for the analysis and design of complex synthetic chemistry schemes. As an example, it is applied to the opening of epoxides by titanocene in THF, a catalytic system with abundant experimental data available. Through a DFT-RK analysis of real-time IR data, we have developed a comprehensive mechanistic model that opens new perspectives to understand previous experiments. Although derived specifically from the opening of epoxides, the prediction capabilities of the model, built on elementary reactions, together with its practical side (reaction kinetics simulations of real experimental conditions) make it a useful simulation tool for the design of new experiments, as well as for the conception and development of improved versions of the reagents. From the perspective of the methodology employed, because both the computational (DFT-RK) and the experimental (spectroscopic data) components can follow the time evolution of several species simultaneously, it is expected to provide a helpful tool for the study of complex systems in synthetic chemistry.

  16. 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

  17. Deep learning for computational chemistry.

    Science.gov (United States)

    Goh, Garrett B; Hodas, Nathan O; Vishnu, Abhinav

    2017-06-15

    The rise and fall of artificial neural networks is well documented in the scientific literature of both computer science and computational chemistry. Yet almost two decades later, we are now seeing a resurgence of interest in deep learning, a machine learning algorithm based on multilayer neural networks. Within the last few years, we have seen the transformative impact of deep learning in many domains, particularly in speech recognition and computer vision, to the extent that the majority of expert practitioners in those field are now regularly eschewing prior established models in favor of deep learning models. In this review, we provide an introductory overview into the theory of deep neural networks and their unique properties that distinguish them from traditional machine learning algorithms used in cheminformatics. By providing an overview of the variety of emerging applications of deep neural networks, we highlight its ubiquity and broad applicability to a wide range of challenges in the field, including quantitative structure activity relationship, virtual screening, protein structure prediction, quantum chemistry, materials design, and property prediction. In reviewing the performance of deep neural networks, we observed a consistent outperformance against non-neural networks state-of-the-art models across disparate research topics, and deep neural network-based models often exceeded the "glass ceiling" expectations of their respective tasks. Coupled with the maturity of GPU-accelerated computing for training deep neural networks and the exponential growth of chemical data on which to train these networks on, we anticipate that deep learning algorithms will be a valuable tool for computational chemistry. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  18. Experimentally calibrated computational chemistry of tryptophan hydroxylase: Trans influence, hydrogen-bonding, and 18-electron rule govern O-2-activation

    DEFF Research Database (Denmark)

    Haahr, Lærke Tvedebrink; Kepp, Kasper Planeta; Boesen, Jane

    2010-01-01

    with the experimental value (0.25 mm/s) which we propose as the structure of the hydroxylating intermediate, with the tryptophan substrate well located for further reaction 3.5 Å from the ferryl group. Based on the optimized transition states, the activation barriers for the two paths (glu and his) are similar, so......Insight into the nature of oxygen activation in tryptophan hydroxylase has been obtained from density functional computations. Conformations of O2-bound intermediates have been studied with oxygen trans to glutamate and histidine, respectively. An O2-adduct with O2 trans to histidine (Ohis...... towards the cofactor and a more activated O–O bond (1.33 Å) than in Oglu (1.30 Å). It is shown that the cofactor can hydrogen bond to O2 and activate the O–O bond further (from 1.33 to 1.38 Å). The Ohis intermediate leads to a ferryl intermediate (Fhis) with an isomer shift of 0.34 mm/s, also consistent...

  19. Deep learning for computational chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Goh, Garrett B. [Advanced Computing, Mathematics, and Data Division, Pacific Northwest National Laboratory, 902 Battelle Blvd Richland Washington 99354; Hodas, Nathan O. [Advanced Computing, Mathematics, and Data Division, Pacific Northwest National Laboratory, 902 Battelle Blvd Richland Washington 99354; Vishnu, Abhinav [Advanced Computing, Mathematics, and Data Division, Pacific Northwest National Laboratory, 902 Battelle Blvd Richland Washington 99354

    2017-03-08

    The rise and fall of artificial neural networks is well documented in the scientific literature of both the fields of computer science and computational chemistry. Yet almost two decades later, we are now seeing a resurgence of interest in deep learning, a machine learning algorithm based on “deep” neural networks. Within the last few years, we have seen the transformative impact of deep learning the computer science domain, notably in speech recognition and computer vision, to the extent that the majority of practitioners in those field are now regularly eschewing prior established models in favor of deep learning models. In this review, we provide an introductory overview into the theory of deep neural networks and their unique properties as compared to traditional machine learning algorithms used in cheminformatics. By providing an overview of the variety of emerging applications of deep neural networks, we highlight its ubiquity and broad applicability to a wide range of challenges in the field, including QSAR, virtual screening, protein structure modeling, QM calculations, materials synthesis and property prediction. In reviewing the performance of deep neural networks, we observed a consistent outperformance against non neural networks state-of-the-art models across disparate research topics, and deep neural network based models often exceeded the “glass ceiling” expectations of their respective tasks. Coupled with the maturity of GPU-accelerated computing for training deep neural networks and the exponential growth of chemical data on which to train these networks on, we anticipate that deep learning algorithms will be a useful tool and may grow into a pivotal role for various challenges in the computational chemistry field.

  20. Minicomputer and computations in chemistry

    Energy Technology Data Exchange (ETDEWEB)

    1978-01-01

    The introduction of multiple-precision hardware and longer word lengths has given the minicomputer a much more general potential for chemistry applications. It was the purpose of this workshop to address this potential, particularly as it is related to computations. The workshop brought together persons with minicomputer experience and those who are considering how the minicomputer might enhance their research activities. The workshop sessions were arranged in sequence to address the following questions: (1) Is the general purpose minicomputer an appropriate tool to meet the computational requirements of a chemistry research laboratory. (2) What are the procedures for wisely designing a minicomputer configuration. (3) What special-purpose hardware is available to enhance the speed of a minicomputer. (4) How does one select the appropriate minicomputer and ensure that it can accomplish the tasks for which is was designed. (5) How can one network minicomputers for more efficient and flexible operation. (6) Can one do really large-scale computations on a minicomputer and what modifications are necessary to convert existing programs and algorithms. (7) How can the minicomputer be used to access the maxicomputers at the NRCC. (8) How are computers likely to evolve in the future. (9) What should be the role of the NRCC in relation to minicomputers. This report of the workshop consists mainly of edited transcripts of introductory remarks. These were augmented by relevant bibliographies as an alternative to transcription of the entire workshop. There was no attempt in the workshop to give final answers to the questions that were raised, since the answers are determined in large part by each particular minicomputer environment.

  1. FPS scientific and supercomputers computers in chemistry

    International Nuclear Information System (INIS)

    Curington, I.J.

    1987-01-01

    FPS Array Processors, scientific computers, and highly parallel supercomputers are used in nearly all aspects of compute-intensive computational chemistry. A survey is made of work utilizing this equipment, both published and current research. The relationship of the computer architecture to computational chemistry is discussed, with specific reference to Molecular Dynamics, Quantum Monte Carlo simulations, and Molecular Graphics applications. Recent installations of the FPS T-Series are highlighted, and examples of Molecular Graphics programs running on the FPS-5000 are shown

  2. Superheavy Elements Challenge Experimental and Theoretical Chemistry

    CERN Document Server

    Zvára, I

    2003-01-01

    When reflecting on the story of superheavy elements, the an experimenter, acknowledges the role, which the predictions of nuclear and chemical theories have played in ongoing studies. Today, the problems of major interest for experimental chemistry are the studies of elements 112 and 114 including their chemical identification. Advanced quantum chemistry calculations of atoms and molecules would be of much help. First experiments with element 112 evidence that the metal is much more volatile and inert than mercury.

  3. 24th Current Trends in Computational Chemistry

    Science.gov (United States)

    2017-05-17

    Corps of Engineers Army Research Office Conference on Current Trends in Computational Chemistry 2016 NOVEMBER 11-12, 2016 JACKSON, MS... Chemistry and Biochemistry Jackson, MS 39217 U.S.A. Tel: 6019793723 E-mail: shonda@icnanotox.org Richard Alo Dean College of Science, Engineering ...Report: 24th Current Trends in Computational Chemistry The views, opinions and/or findings contained in this report are those of the author(s) and should

  4. Atomic-Scale Design of Iron Fischer-Tropsch Catalysts; A Combined Computational Chemistry, Experimental, and Microkinetic Modeling Approach

    Energy Technology Data Exchange (ETDEWEB)

    Manos Mavrikakis; James Dumesic; Rahul Nabar; Calvin Bartholonew; Hu Zou; Uchenna Paul

    2008-09-29

    This work focuses on (1) searching/summarizing published Fischer-Tropsch synthesis (FTS) mechanistic and kinetic studies of FTS reactions on iron catalysts; (2) preparation and characterization of unsupported iron catalysts with/without potassium/platinum promoters; (3) measurement of H{sub 2} and CO adsorption/dissociation kinetics on iron catalysts using transient methods; (3) analysis of the transient rate data to calculate kinetic parameters of early elementary steps in FTS; (4) construction of a microkinetic model of FTS on iron, and (5) validation of the model from collection of steady-state rate data for FTS on iron catalysts. Three unsupported iron catalysts and three alumina-supported iron catalysts were prepared by non-aqueous-evaporative deposition (NED) or aqueous impregnation (AI) and characterized by chemisorption, BET, temperature-programmed reduction (TPR), extent-of-reduction, XRD, and TEM methods. These catalysts, covering a wide range of dispersions and metal loadings, are well-reduced and relatively thermally stable up to 500-600 C in H{sub 2} and thus ideal for kinetic and mechanistic studies. Kinetic parameters for CO adsorption, CO dissociation, and surface carbon hydrogenation on these catalysts were determined from temperature-programmed desorption (TPD) of CO and temperature programmed surface hydrogenation (TPSR), temperature-programmed hydrogenation (TPH), and isothermal, transient hydrogenation (ITH). A microkinetic model was constructed for the early steps in FTS on polycrystalline iron from the kinetic parameters of elementary steps determined experimentally in this work and from literature values. Steady-state rate data were collected in a Berty reactor and used for validation of the microkinetic model. These rate data were fitted to 'smart' Langmuir-Hinshelwood rate expressions derived from a sequence of elementary steps and using a combination of fitted steady-state parameters and parameters specified from the transient

  5. computational chemistry capacity building in an underprivileged ...

    African Journals Online (AJOL)

    dell

    ABSTRACT. Computational chemistry is a fast developing branch of modern chemistry, focusing on the study of molecules to enable better understanding of the properties of substances. Its applications comprise a variety of fields, from drug design to the design of compounds with desired properties. (e.g., catalysts with ...

  6. Computational Chemistry Capacity Building in an Underprivileged ...

    African Journals Online (AJOL)

    Bridging the gap with the other continents requires the identification of capacity ... university in South Africa), where computational chemistry research capacity has ... testifies the feasibility of such capacity building also in conditions of limited ...

  7. Disciplines, models, and computers: the path to computational quantum chemistry.

    Science.gov (United States)

    Lenhard, Johannes

    2014-12-01

    Many disciplines and scientific fields have undergone a computational turn in the past several decades. This paper analyzes this sort of turn by investigating the case of computational quantum chemistry. The main claim is that the transformation from quantum to computational quantum chemistry involved changes in three dimensions. First, on the side of instrumentation, small computers and a networked infrastructure took over the lead from centralized mainframe architecture. Second, a new conception of computational modeling became feasible and assumed a crucial role. And third, the field of computa- tional quantum chemistry became organized in a market-like fashion and this market is much bigger than the number of quantum theory experts. These claims will be substantiated by an investigation of the so-called density functional theory (DFT), the arguably pivotal theory in the turn to computational quantum chemistry around 1990.

  8. Experimental interstellar organic chemistry - Preliminary findings

    Science.gov (United States)

    Khare, B. N.; Sagan, C.

    1973-01-01

    Review of the results of some explicit experimental simulation of interstellar organic chemistry consisting in low-temperature high-vacuum UV irradiation of condensed simple gases known or suspected to be present in the interstellar medium. The results include the finding that acetonitrile may be present in the interstellar medium. The implication of this and other findings are discussed.

  9. Medicinal electrochemistry: integration of electrochemistry, medicinal chemistry and computational chemistry.

    Science.gov (United States)

    Almeida, M O; Maltarollo, V G; de Toledo, R A; Shim, H; Santos, M C; Honorio, K M

    2014-01-01

    Over the last centuries, there were many important discoveries in medicine that were crucial for gaining a better understanding of several physiological processes. Molecular modelling techniques are powerful tools that have been successfully used to analyse and interface medicinal chemistry studies with electrochemical experimental results. This special combination can help to comprehend medicinal chemistry problems, such as predicting biological activity and understanding drug action mechanisms. Electrochemistry has provided better comprehension of biological reactions and, as a result of many technological improvements, the combination of electrochemical techniques and biosensors has become an appealing choice for pharmaceutical and biomedical analyses. Therefore, this review will briefly outline the present scope and future advances related to the integration of electrochemical and medicinal chemistry approaches based on various applications from recent studies.

  10. Integration of Computational Chemistry into the Undergraduate Organic Chemistry Laboratory Curriculum

    Science.gov (United States)

    Esselman, Brian J.; Hill, Nicholas J.

    2016-01-01

    Advances in software and hardware have promoted the use of computational chemistry in all branches of chemical research to probe important chemical concepts and to support experimentation. Consequently, it has become imperative that students in the modern undergraduate curriculum become adept at performing simple calculations using computational…

  11. Implementing and Operating Computer Graphics in the Contemporary Chemistry Education

    Directory of Open Access Journals (Sweden)

    Olga Popovska

    2017-11-01

    Full Text Available Technology plays a crucial role in modern teaching, providing both, educators and students fundamental theoretical insights as well as supporting the interpretation of experimental data. In the long term it gives students a clear stake in their learning processes. Advancing in education furthermore largely depends on providing valuable experiences and tools throughout digital and computer literacy. Here and after, the computer’s benefit makes no exception in the chemistry as a science. The major part of computer revolutionizing in the chemistry laboratory is with the use of images, diagrams, molecular models, graphs and specialized chemistry programs. In the sense of this, the teacher provides more interactive classes and numerous dynamic teaching methods along with advanced technology. All things considered, the aim of this article is to implement interactive teaching methods of chemistry subjects using chemistry computer graphics. A group of students (n = 30 at the age of 18–20 were testing using methods such as brainstorming, demonstration, working in pairs, and writing laboratory notebooks. The results showed that demonstration is the most acceptable interactive method (95%. This article is expected to be of high value to teachers and researchers of chemistry, implementing interactive methods, and operating computer graphics.

  12. Simulating chemistry using quantum computers.

    Science.gov (United States)

    Kassal, Ivan; Whitfield, James D; Perdomo-Ortiz, Alejandro; Yung, Man-Hong; Aspuru-Guzik, Alán

    2011-01-01

    The difficulty of simulating quantum systems, well known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on conventional computers, by mapping the quantum system to another, more controllable one. In this review, we discuss to what extent the ideas in quantum computation, now a well-established field, have been applied to chemical problems. We describe algorithms that achieve significant advantages for the electronic-structure problem, the simulation of chemical dynamics, protein folding, and other tasks. Although theory is still ahead of experiment, we outline recent advances that have led to the first chemical calculations on small quantum information processors.

  13. Relativistic quantum chemistry on quantum computers

    Czech Academy of Sciences Publication Activity Database

    Veis, Libor; Višňák, Jakub; Fleig, T.; Knecht, S.; Saue, T.; Visscher, L.; Pittner, Jiří

    2012-01-01

    Roč. 85, č. 3 (2012), 030304 ISSN 1050-2947 R&D Projects: GA ČR GA203/08/0626 Institutional support: RVO:61388955 Keywords : simulation * algorithm * computation Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.042, year: 2012

  14. Quantum chemistry simulation on quantum computers: theories and experiments.

    Science.gov (United States)

    Lu, Dawei; Xu, Boruo; Xu, Nanyang; Li, Zhaokai; Chen, Hongwei; Peng, Xinhua; Xu, Ruixue; Du, Jiangfeng

    2012-07-14

    It has been claimed that quantum computers can mimic quantum systems efficiently in the polynomial scale. Traditionally, those simulations are carried out numerically on classical computers, which are inevitably confronted with the exponential growth of required resources, with the increasing size of quantum systems. Quantum computers avoid this problem, and thus provide a possible solution for large quantum systems. In this paper, we first discuss the ideas of quantum simulation, the background of quantum simulators, their categories, and the development in both theories and experiments. We then present a brief introduction to quantum chemistry evaluated via classical computers followed by typical procedures of quantum simulation towards quantum chemistry. Reviewed are not only theoretical proposals but also proof-of-principle experimental implementations, via a small quantum computer, which include the evaluation of the static molecular eigenenergy and the simulation of chemical reaction dynamics. Although the experimental development is still behind the theory, we give prospects and suggestions for future experiments. We anticipate that in the near future quantum simulation will become a powerful tool for quantum chemistry over classical computations.

  15. Advances in computational actinide chemistry in China

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Dongqi; Wu, Jingyi; Chai, Zhifang [Chinese Academy of Sciences, Beijing (China). Multidisciplinary Initiative Center; Su, Jing [Chinese Academy of Sciences, Shanghai (China). Div. of Nuclear Materials Science and Engineering; Li, Jun [Tsinghua Univ., Beijing (China). Dept. of Chemistry and Laboratory of Organic Optoelectronics and Molecular Engineering

    2014-04-01

    The advances in computational actinide chemistry made in China are reviewed. Several areas relevant to chemistry of actinides in gas, liquid, and solid phases have been explored. However, we limit the scope to selected contributions in the chemistry of molecular actinide systems in gas and liquid phases. These studies may be classified into two categories: treatment of relativistic effects, which cover the development of two- and four-component Hamiltonians and the optimization of relativistic pseudopotentials, and the applications of theoretical methods in actinide chemistry. The applications include (1) the electronic structures of actinocene, noble gas complexes, An-C multiple bonding compounds, uranyl and its isoelectronic species, fluorides and oxides, molecular systems with metal-metal bonding in their isolated forms (U{sub 2}, Pu{sub 2}) and in fullerene (U{sub 2} rate at C{sub 60}), and the excited states of actinide complexes; (2) chemical reactions, including oxidation, hydrolysis of UF{sub 6}, ligand exchange, reactivities of thorium oxo and sulfido metallocenes, CO{sub 2}/CS{sub 2} functionalization promoted by trivalent uranium complex; and (3) migration of actinides in the environment. A future outlook is discussed. (orig.)

  16. Experimental design in chemistry: A tutorial.

    Science.gov (United States)

    Leardi, Riccardo

    2009-10-12

    In this tutorial the main concepts and applications of experimental design in chemistry will be explained. Unfortunately, nowadays experimental design is not as known and applied as it should be, and many papers can be found in which the "optimization" of a procedure is performed one variable at a time. Goal of this paper is to show the real advantages in terms of reduced experimental effort and of increased quality of information that can be obtained if this approach is followed. To do that, three real examples will be shown. Rather than on the mathematical aspects, this paper will focus on the mental attitude required by experimental design. The readers being interested to deepen their knowledge of the mathematical and algorithmical part can find very good books and tutorials in the references [G.E.P. Box, W.G. Hunter, J.S. Hunter, Statistics for Experimenters: An Introduction to Design, Data Analysis, and Model Building, John Wiley & Sons, New York, 1978; R. Brereton, Chemometrics: Data Analysis for the Laboratory and Chemical Plant, John Wiley & Sons, New York, 1978; R. Carlson, J.E. Carlson, Design and Optimization in Organic Synthesis: Second Revised and Enlarged Edition, in: Data Handling in Science and Technology, vol. 24, Elsevier, Amsterdam, 2005; J.A. Cornell, Experiments with Mixtures: Designs, Models and the Analysis of Mixture Data, in: Series in Probability and Statistics, John Wiley & Sons, New York, 1991; R.E. Bruns, I.S. Scarminio, B. de Barros Neto, Statistical Design-Chemometrics, in: Data Handling in Science and Technology, vol. 25, Elsevier, Amsterdam, 2006; D.C. Montgomery, Design and Analysis of Experiments, 7th edition, John Wiley & Sons, Inc., 2009; T. Lundstedt, E. Seifert, L. Abramo, B. Thelin, A. Nyström, J. Pettersen, R. Bergman, Chemolab 42 (1998) 3; Y. Vander Heyden, LC-GC Europe 19 (9) (2006) 469].

  17. Mathematical challenges from theoretical/computational chemistry

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1995-12-31

    The committee believes that this report has relevance and potentially valuable suggestions for a wide range of readers. Target audiences include: graduate departments in the mathematical and chemical sciences; federal and private agencies that fund research in the mathematical and chemical sciences; selected industrial and government research and development laboratories; developers of software and hardware for computational chemistry; and selected individual researchers. Chapter 2 of this report covers some history of computational chemistry for the nonspecialist, while Chapter 3 illustrates the fruits of some past successful cross-fertilization between mathematical scientists and computational/theoretical chemists. In Chapter 4 the committee has assembled a representative, but not exhaustive, survey of research opportunities. Most of these are descriptions of important open problems in computational/theoretical chemistry that could gain much from the efforts of innovative mathematical scientists, written so as to be accessible introductions to the nonspecialist. Chapter 5 is an assessment, necessarily subjective, of cultural differences that must be overcome if collaborative work is to be encouraged between the mathematical and the chemical communities. Finally, the report ends with a brief list of conclusions and recommendations that, if followed, could promote accelerated progress at this interface. Recognizing that bothersome language issues can inhibit prospects for collaborative research at the interface between distinctive disciplines, the committee has attempted throughout to maintain an accessible style, in part by using illustrative boxes, and has included at the end of the report a glossary of technical terms that may be familiar to only a subset of the target audiences listed above.

  18. Artificial Intelligence Support for Computational Chemistry

    Science.gov (United States)

    Duch, Wlodzislaw

    Possible forms of artificial intelligence (AI) support for quantum chemistry are discussed. Questions addressed include: what kind of support is desirable, what kind of support is feasible, what can we expect in the coming years. Advantages and disadvantages of current AI techniques are presented and it is argued that at present the memory-based systems are the most effective for large scale applications. Such systems may be used to predict the accuracy of calculations and to select the least expensive methods and basis sets belonging to the same accuracy class. Advantages of the Feature Space Mapping as an improvement on the memory based systems are outlined and some results obtained in classification problems given. Relevance of such classification systems to computational chemistry is illustrated with two examples showing similarity of results obtained by different methods that take electron correlation into account.

  19. Integrating Computational Chemistry into a Course in Classical Thermodynamics

    Science.gov (United States)

    Martini, Sheridan R.; Hartzell, Cynthia J.

    2015-01-01

    Computational chemistry is commonly addressed in the quantum mechanics course of undergraduate physical chemistry curricula. Since quantum mechanics traditionally follows the thermodynamics course, there is a lack of curricula relating computational chemistry to thermodynamics. A method integrating molecular modeling software into a semester long…

  20. Exploratory Experimentation and Computation

    Energy Technology Data Exchange (ETDEWEB)

    Bailey, David H.; Borwein, Jonathan M.

    2010-02-25

    We believe the mathematical research community is facing a great challenge to re-evaluate the role of proof in light of recent developments. On one hand, the growing power of current computer systems, of modern mathematical computing packages, and of the growing capacity to data-mine on the Internet, has provided marvelous resources to the research mathematician. On the other hand, the enormous complexity of many modern capstone results such as the Poincare conjecture, Fermat's last theorem, and the classification of finite simple groups has raised questions as to how we can better ensure the integrity of modern mathematics. Yet as the need and prospects for inductive mathematics blossom, the requirement to ensure the role of proof is properly founded remains undiminished.

  1. Virtually going green: The role of quantum computational chemistry in reducing pollution and toxicity in chemistry

    Science.gov (United States)

    Stevens, Jonathan

    2017-07-01

    Continuing advances in computational chemistry has permitted quantum mechanical calculation to assist in research in green chemistry and to contribute to the greening of chemical practice. Presented here are recent examples illustrating the contribution of computational quantum chemistry to green chemistry, including the possibility of using computation as a green alternative to experiments, but also illustrating contributions to greener catalysis and the search for greener solvents. Examples of applications of computation to ambitious projects for green synthetic chemistry using carbon dioxide are also presented.

  2. Experimental Mathematics and Computational Statistics

    Energy Technology Data Exchange (ETDEWEB)

    Bailey, David H.; Borwein, Jonathan M.

    2009-04-30

    The field of statistics has long been noted for techniques to detect patterns and regularities in numerical data. In this article we explore connections between statistics and the emerging field of 'experimental mathematics'. These includes both applications of experimental mathematics in statistics, as well as statistical methods applied to computational mathematics.

  3. Scalable Computational Chemistry: New Developments and Applications

    Energy Technology Data Exchange (ETDEWEB)

    Alexeev, Yuri [Iowa State Univ., Ames, IA (United States)

    2002-01-01

    The computational part of the thesis is the investigation of titanium chloride (II) as a potential catalyst for the bis-silylation reaction of ethylene with hexaclorodisilane at different levels of theory. Bis-silylation is an important reaction for producing bis(silyl) compounds and new C-Si bonds, which can serve as monomers for silicon containing polymers and silicon carbides. Ab initio calculations on the steps involved in a proposed mechanism are presented. This choice of reactants allows them to study this reaction at reliable levels of theory without compromising accuracy. The calculations indicate that this is a highly exothermic barrierless reaction. The TiCl2 catalyst removes a 50 kcal/mol activation energy barrier required for the reaction without the catalyst. The first step is interaction of TiCl2 with ethylene to form an intermediate that is 60 kcal/mol below the energy of the reactants. This is the driving force for the entire reaction. Dynamic correlation plays a significant role because RHF calculations indicate that the net barrier for the catalyzed reaction is 50 kcal/mol. They conclude that divalent Ti has the potential to become an important industrial catalyst for silylation reactions. In the programming part of the thesis, parallelization of different quantum chemistry methods is presented. The parallelization of code is becoming important aspects of quantum chemistry code development. Two trends contribute to it: the overall desire to study large chemical systems and the desire to employ highly correlated methods which are usually computationally and memory expensive. In the presented distributed data algorithms computation is parallelized and the largest arrays are evenly distributed among CPUs. First, the parallelization of the Hartree-Fock self-consistent field (SCF) method is considered. SCF method is the most common starting point for more accurate calculations. The Fock build (sub step of SCF) from AO integrals is

  4. Effects of Computer Based Learning on Students' Attitudes and Achievements towards Analytical Chemistry

    Science.gov (United States)

    Akcay, Husamettin; Durmaz, Asli; Tuysuz, Cengiz; Feyzioglu, Burak

    2006-01-01

    The aim of this study was to compare the effects of computer-based learning and traditional method on students' attitudes and achievement towards analytical chemistry. Students from Chemistry Education Department at Dokuz Eylul University (D.E.U) were selected randomly and divided into three groups; two experimental (Eg-1 and Eg-2) and a control…

  5. Computational chemistry at the petascale: Are we there yet?

    International Nuclear Information System (INIS)

    Apra, E; Harrison, R J; Shelton, W A; Tipparaju, V; Vazquez-Mayagoitia, A

    2009-01-01

    We have run computational chemistry calculations approaching the Petascale level of performance (∼ 0.5 PFlops). We used the Coupled Cluster CCSD(T) module of the computational chemistry code NWChem to evaluate accurate energetics of water clusters on a 1.4 PFlops Cray XT5 computer.

  6. JACOB: An Enterprise Framework for Computational Chemistry

    Science.gov (United States)

    Waller, Mark P; Dresselhaus, Thomas; Yang, Jack

    2013-01-01

    Here, we present just a collection of beans (JACOB): an integrated batch-based framework designed for the rapid development of computational chemistry applications. The framework expedites developer productivity by handling the generic infrastructure tier, and can be easily extended by user-specific scientific code. Paradigms from enterprise software engineering were rigorously applied to create a scalable, testable, secure, and robust framework. A centralized web application is used to configure and control the operation of the framework. The application-programming interface provides a set of generic tools for processing large-scale noninteractive jobs (e.g., systematic studies), or for coordinating systems integration (e.g., complex workflows). The code for the JACOB framework is open sourced and is available at: http://www.wallerlab.org/jacob. © 2013 Wiley Periodicals, Inc. PMID:23553271

  7. JACOB: an enterprise framework for computational chemistry.

    Science.gov (United States)

    Waller, Mark P; Dresselhaus, Thomas; Yang, Jack

    2013-06-15

    Here, we present just a collection of beans (JACOB): an integrated batch-based framework designed for the rapid development of computational chemistry applications. The framework expedites developer productivity by handling the generic infrastructure tier, and can be easily extended by user-specific scientific code. Paradigms from enterprise software engineering were rigorously applied to create a scalable, testable, secure, and robust framework. A centralized web application is used to configure and control the operation of the framework. The application-programming interface provides a set of generic tools for processing large-scale noninteractive jobs (e.g., systematic studies), or for coordinating systems integration (e.g., complex workflows). The code for the JACOB framework is open sourced and is available at: www.wallerlab.org/jacob. Copyright © 2013 Wiley Periodicals, Inc.

  8. Analysis of irradiated biogenic amines by computational chemistry and spectroscopy

    International Nuclear Information System (INIS)

    Oliveira, Jorge L.S.P.; Borges Junior, Itamar; Cardozo, Monique; Souza, Stefania P.; Lima, Antonio L.S.; Lima, Keila S.C.

    2011-01-01

    Biogenic Amines (B A) are nitrogenous compounds able to cause food poisoning. In this work, we studied the tyramine, one of the most common BA present in foods by combining experimental measured IR (Infrared) and GC/MS (Gas Chromatograph / Mass Spectrometry) spectra and computational quantum chemistry. Density Functional Theory (DFT) and the Deformed Atoms in Molecules (DMA) method was used to compute the partition the electronic densities in a chemically-intuitive way and electrostatic potentials of molecule to identify the acid and basic sites. Trading pattern was irradiated using a Cs 137 radiator, and each sample was identified by IR and GC/MS. Calculated and experimental IR spectra were compared. We observed that ionizing gamma irradiation was very effective in decreasing the population of standard amine, resulting in fragments that could be rationalized through the quantum chemistry calculations. In particular, we could locate the acid and basic sites of both molecules and identify possible sites of structural weaknesses, which allowed to propose mechanistic schemes for the breaking of chemical bonds by the irradiation. Moreover, from this work we hope it will be also possible to properly choose the dose of gamma irradiation which should be provided to eliminate each type of contamination. (author)

  9. What influences on demonstration experimental work in chemistry classroom?

    OpenAIRE

    Logar, Ana; Ferk Savec, Vesna

    2016-01-01

    Teachers and researchers agree that experimental work has a crucial role in teaching and learning of science. The article presents results of a qualitative investigation dealing with factors that influence on the efficiency of primary school students` experimental work in chemistry classroom. The sample consisted of 9 chemistry teachers and 141 randomly selected primary school students (age 13-14 years). Based on the research results a model for effective planning and integration of students`...

  10. Computational materials chemistry for carbon capture using porous materials

    International Nuclear Information System (INIS)

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

    2017-01-01

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

  11. Computational chemistry and metal-based radiopharmaceuticals

    International Nuclear Information System (INIS)

    Neves, M.; Fausto, R.

    1998-01-01

    Computer-assisted techniques have found extensive use in the design of organic pharmaceuticals but have not been widely applied on metal complexes, particularly on radiopharmaceuticals. Some examples of computer generated structures of complexes of In, Ga and Tc with N, S, O and P donor ligands are referred. Besides parameters directly related with molecular geometries, molecular properties of the predicted structures, as ionic charges or dipole moments, are considered to be related with biodistribution studies. The structure of a series of oxo neutral Tc-biguanide complexes are predicted by molecular mechanics calculations, and their interactions with water molecules or peptide chains correlated with experimental data of partition coefficients and percentage of human protein binding. The results stress the interest of using molecular modelling to predict molecular properties of metal-based radiopharmaceuticals, which can be successfully correlated with results of in vitro studies. (author)

  12. Computing protein infrared spectroscopy with quantum chemistry.

    Science.gov (United States)

    Besley, Nicholas A

    2007-12-15

    Quantum chemistry is a field of science that has undergone unprecedented advances in the last 50 years. From the pioneering work of Boys in the 1950s, quantum chemistry has evolved from being regarded as a specialized and esoteric discipline to a widely used tool that underpins much of the current research in chemistry today. This achievement was recognized with the award of the 1998 Nobel Prize in Chemistry to John Pople and Walter Kohn. As the new millennium unfolds, quantum chemistry stands at the forefront of an exciting new era. Quantitative calculations on systems of the magnitude of proteins are becoming a realistic possibility, an achievement that would have been unimaginable to the early pioneers of quantum chemistry. In this article we will describe ongoing work towards this goal, focusing on the calculation of protein infrared amide bands directly with quantum chemical methods.

  13. Computer code validation by high temperature chemistry

    International Nuclear Information System (INIS)

    Alexander, C.A.; Ogden, J.S.

    1988-01-01

    At least five of the computer codes utilized in analysis of severe fuel damage-type events are directly dependent upon or can be verified by high temperature chemistry. These codes are ORIGEN, CORSOR, CORCON, VICTORIA, and VANESA. With the exemption of CORCON and VANESA, it is necessary that verification experiments be performed on real irradiated fuel. For ORIGEN, the familiar knudsen effusion cell is the best choice and a small piece of known mass and known burn-up is selected and volatilized completely into the mass spectrometer. The mass spectrometer is used in the integral mode to integrate the entire signal from preselected radionuclides, and from this integrated signal the total mass of the respective nuclides can be determined. For CORSOR and VICTORIA, experiments with flowing high pressure hydrogen/steam must flow over the irradiated fuel and then enter the mass spectrometer. For these experiments, a high pressure-high temperature molecular beam inlet must be employed. Finally, in support of VANESA-CORCON, the very highest temperature and molten fuels must be contained and analyzed. Results from all types of experiments will be discussed and their applicability to present and future code development will also be covered

  14. Experimental interstellar organic chemistry: Preliminary findings

    Science.gov (United States)

    Khare, B. N.; Sagan, C.

    1971-01-01

    In a simulation of interstellar organic chemistry in dense interstellar clouds or on grain surfaces, formaldehyde, water vapor, ammonia and ethane are deposited on a quartz cold finger and ultraviolet-irradiated in high vacuum at 77K. The HCHO photolytic pathway which produces an aldehyde radical and a superthermal hydrogen atom initiates solid phase chain reactions leading to a range of new compounds, including methanol, ethanol, acetaldehyde, acetonitrile, acetone, methyl formate, and possibly formic acid. Higher nitriles are anticipated. Genetic relations among these interstellar organic molecules (e.g., the Cannizzaro and Tischenko reactions) must exist. Some of them, rather than being synthesized from smaller molecules, may be degradation products of larger organic molecules, such as hexamethylene tetramine, which are candidate consitituents of the interstellar grains. The experiments reported here may also be relevant to cometary chemistry.

  15. Computer simulation and experimental self-assembly of irradiated glycine amino acid under magnetic fields: Its possible significance in prebiotic chemistry.

    Science.gov (United States)

    Heredia, Alejandro; Colín-García, María; Puig, Teresa Pi I; Alba-Aldave, Leticia; Meléndez, Adriana; Cruz-Castañeda, Jorge A; Basiuk, Vladimir A; Ramos-Bernal, Sergio; Mendoza, Alicia Negrón

    2017-12-01

    Ionizing radiation may have played a relevant role in chemical reactions for prebiotic biomolecule formation on ancient Earth. Environmental conditions such as the presence of water and magnetic fields were possibly relevant in the formation of organic compounds such as amino acids. ATR-FTIR, Raman, EPR and X-ray spectroscopies provide valuable information about molecular organization of different glycine polymorphs under static magnetic fields. γ-glycine polymorph formation increases in irradiated samples interacting with static magnetic fields. The increase in γ-glycine polymorph agrees with the computer simulations. The AM1 semi-empirical simulations show a change in the catalyst behavior and dipole moment values in α and γ-glycine interaction with the static magnetic field. The simulated crystal lattice energy in α-glycine is also affected by the free radicals under the magnetic field, which decreases its stability. Therefore, solid α and γ-glycine containing free radicals under static magnetic fields might have affected the prebiotic scenario on ancient Earth by causing the oligomerization of glycine in prebiotic reactions. Copyright © 2017 Elsevier B.V. All rights reserved.

  16. Experimental quantum computing without entanglement.

    Science.gov (United States)

    Lanyon, B P; Barbieri, M; Almeida, M P; White, A G

    2008-11-14

    Deterministic quantum computation with one pure qubit (DQC1) is an efficient model of computation that uses highly mixed states. Unlike pure-state models, its power is not derived from the generation of a large amount of entanglement. Instead it has been proposed that other nonclassical correlations are responsible for the computational speedup, and that these can be captured by the quantum discord. In this Letter we implement DQC1 in an all-optical architecture, and experimentally observe the generated correlations. We find no entanglement, but large amounts of quantum discord-except in three cases where an efficient classical simulation is always possible. Our results show that even fully separable, highly mixed, states can contain intrinsically quantum mechanical correlations and that these could offer a valuable resource for quantum information technologies.

  17. Integrating medicinal chemistry, organic/combinatorial chemistry, and computational chemistry for the discovery of selective estrogen receptor modulators with Forecaster, a novel platform for drug discovery.

    Science.gov (United States)

    Therrien, Eric; Englebienne, Pablo; Arrowsmith, Andrew G; Mendoza-Sanchez, Rodrigo; Corbeil, Christopher R; Weill, Nathanael; Campagna-Slater, Valérie; Moitessier, Nicolas

    2012-01-23

    As part of a large medicinal chemistry program, we wish to develop novel selective estrogen receptor modulators (SERMs) as potential breast cancer treatments using a combination of experimental and computational approaches. However, one of the remaining difficulties nowadays is to fully integrate computational (i.e., virtual, theoretical) and medicinal (i.e., experimental, intuitive) chemistry to take advantage of the full potential of both. For this purpose, we have developed a Web-based platform, Forecaster, and a number of programs (e.g., Prepare, React, Select) with the aim of combining computational chemistry and medicinal chemistry expertise to facilitate drug discovery and development and more specifically to integrate synthesis into computer-aided drug design. In our quest for potent SERMs, this platform was used to build virtual combinatorial libraries, filter and extract a highly diverse library from the NCI database, and dock them to the estrogen receptor (ER), with all of these steps being fully automated by computational chemists for use by medicinal chemists. As a result, virtual screening of a diverse library seeded with active compounds followed by a search for analogs yielded an enrichment factor of 129, with 98% of the seeded active compounds recovered, while the screening of a designed virtual combinatorial library including known actives yielded an area under the receiver operating characteristic (AU-ROC) of 0.78. The lead optimization proved less successful, further demonstrating the challenge to simulate structure activity relationship studies.

  18. Exploiting Locality in Quantum Computation for Quantum Chemistry.

    Science.gov (United States)

    McClean, Jarrod R; Babbush, Ryan; Love, Peter J; Aspuru-Guzik, Alán

    2014-12-18

    Accurate prediction of chemical and material properties from first-principles quantum chemistry is a challenging task on traditional computers. Recent developments in quantum computation offer a route toward highly accurate solutions with polynomial cost; however, this solution still carries a large overhead. In this Perspective, we aim to bring together known results about the locality of physical interactions from quantum chemistry with ideas from quantum computation. We show that the utilization of spatial locality combined with the Bravyi-Kitaev transformation offers an improvement in the scaling of known quantum algorithms for quantum chemistry and provides numerical examples to help illustrate this point. We combine these developments to improve the outlook for the future of quantum chemistry on quantum computers.

  19. Cuby: An Integrative Framework for Computational Chemistry

    Czech Academy of Sciences Publication Activity Database

    Řezáč, Jan

    2016-01-01

    Roč. 37, č. 13 (2016), s. 1230-1237 ISSN 0192-8651 R&D Projects: GA ČR GP13-01214P Institutional support: RVO:61388963 Keywords : software framework * workflow automation * QM/MM * datasets * Ruby Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.229, year: 2016

  20. The chemistry of transactinide elements. Experimental achievements and perspectives

    International Nuclear Information System (INIS)

    Schaedel, M.

    2002-01-01

    The chemistry of transactinides and superheavy elements has reached element 108. Preparations are under way to leap to element 112 and beyond. This development, its current status and future perspectives are reviewed from an experimental point of view. The atom-at-a-time situation of transactinide chemistry is briefly outlines. Experimental techniques and important results enlightening the chemical properties of elements 104 through 108 are presented in an exemplary way with emphasis on the aqueous chemistry of the lighter ones. From the results of these experiments it is justified to place these elements in the Periodic Table of the Elements into groups 4 through 8, respectively. However, strongly due to the influence of relativistic effects, it is no longer possible to deduce detailed chemical properties of these superheavy elements from this position. Perspectives for future research programs are given. (author)

  1. Computer-Based Learning in Chemistry Classes

    Science.gov (United States)

    Pietzner, Verena

    2014-01-01

    Currently not many people would doubt that computers play an essential role in both public and private life in many countries. However, somewhat surprisingly, evidence of computer use is difficult to find in German state schools although other countries have managed to implement computer-based teaching and learning in their schools. This paper…

  2. Experimental and Theoretical Studies of Atmosphereic Inorganic Chlorine Chemistry

    Science.gov (United States)

    Sander, Stanley P.; Friedl, Randall R.

    1993-01-01

    Over the last five years substantial progress has been made in defining the realm of new chlorine chemistry in the polar stratosphere. Application of existing experimental techniques to potentially important chlorine-containing compounds has yielded quantitative kinetic and spectroscopic data as well as qualitative mechanistic insights into the relevant reactions.

  3. Computational Chemistry in the Pharmaceutical Industry: From Childhood to Adolescence.

    Science.gov (United States)

    Hillisch, Alexander; Heinrich, Nikolaus; Wild, Hanno

    2015-12-01

    Computational chemistry within the pharmaceutical industry has grown into a field that proactively contributes to many aspects of drug design, including target selection and lead identification and optimization. While methodological advancements have been key to this development, organizational developments have been crucial to our success as well. In particular, the interaction between computational and medicinal chemistry and the integration of computational chemistry into the entire drug discovery process have been invaluable. Over the past ten years we have shaped and developed a highly efficient computational chemistry group for small-molecule drug discovery at Bayer HealthCare that has significantly impacted the clinical development pipeline. In this article we describe the setup and tasks of the computational group and discuss external collaborations. We explain what we have found to be the most valuable and productive methods and discuss future directions for computational chemistry method development. We share this information with the hope of igniting interesting discussions around this topic. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  4. From transistor to trapped-ion computers for quantum chemistry.

    Science.gov (United States)

    Yung, M-H; Casanova, J; Mezzacapo, A; McClean, J; Lamata, L; Aspuru-Guzik, A; Solano, E

    2014-01-07

    Over the last few decades, quantum chemistry has progressed through the development of computational methods based on modern digital computers. However, these methods can hardly fulfill the exponentially-growing resource requirements when applied to large quantum systems. As pointed out by Feynman, this restriction is intrinsic to all computational models based on classical physics. Recently, the rapid advancement of trapped-ion technologies has opened new possibilities for quantum control and quantum simulations. Here, we present an efficient toolkit that exploits both the internal and motional degrees of freedom of trapped ions for solving problems in quantum chemistry, including molecular electronic structure, molecular dynamics, and vibronic coupling. We focus on applications that go beyond the capacity of classical computers, but may be realizable on state-of-the-art trapped-ion systems. These results allow us to envision a new paradigm of quantum chemistry that shifts from the current transistor to a near-future trapped-ion-based technology.

  5. Computer assisted instruction in the general chemistry laboratory

    Science.gov (United States)

    Pate, Jerry C.

    This dissertation examines current applications concerning the use of computer technology to enhance instruction in the general chemistry laboratory. The dissertation critiques widely-used educational software, and explores examples of multimedia presentations such as those used in beginning chemistry laboratory courses at undergraduate and community colleges. The dissertation describes a prototype compact disc (CD) used to (a) introduce the general chemistry laboratory, (b) familiarize students with using chemistry laboratory equipment, (c) introduce laboratory safety practices, and (d) provide approved techniques for maintaining a laboratory notebook. Upon completing the CD portion of the pre-lab, students are linked to individual self-help (WebCT) quizzes covering the information provided on the CD. The CD is designed to improve student understanding of basic concepts, techniques, and procedures used in the general chemistry laboratory.

  6. Computational radiation chemistry: the emergence of a new field

    International Nuclear Information System (INIS)

    Bartczak, W.M.; Kroh, J.

    1991-01-01

    The role of the computer experiment as an information source, which is complementary to the ''real'' experiment in radiation chemistry, is discussed. The discussion is followed by a brief review of some of the simulation techniques, which have been recently applied to the problems of radiation chemistry: ion recombination in spurs and tracks of ionization, electron tunnelling in low-temperature glasses, electron localization in disordered media. (author)

  7. Computational Study of Nonequilibrium Chemistry in High Temperature Flows

    Science.gov (United States)

    Doraiswamy, Sriram

    Recent experimental measurements in the reflected shock tunnel CUBRC LENS-I facility raise questions about our ability to correctly model the recombination processes in high enthalpy flows. In the carbon dioxide flow, the computed shock standoff distance over the Mars Science Laboratory (MSL) shape was less than half of the experimental result. For the oxygen flows, both pressure and heat transfer data on the double cone geometry were not correctly predicted. The objective of this work is to investigate possible reasons for these discrepancies. This process involves systematically addressing different factors that could possibly explain the differences. These factors include vibrational modeling, role of electronic states and chemistry-vibrational coupling in high enthalpy flows. A state-specific vibrational model for CO2, CO, O2 and O system is devised by taking into account the first few vibrational states of each species. All vibrational states with energies at or below 1 eV are included in the present work. Of the three modes of vibration in CO2 , the antisymmetric mode is considered separately from the symmetric stretching mode and the doubly degenerate bending modes. The symmetric and the bending modes are grouped together since the energy transfer rates between the two modes are very large due to Fermi resonance. The symmetric and bending modes are assumed to be in equilibrium with the translational and rotational modes. The kinetic rates for the vibrational-translation energy exchange reactions, and the intermolecular and intramolecular vibrational-vibrational energy exchange reactions are based on experimental data to the maximum extent possible. Extrapolation methods are employed when necessary. This vibrational model is then coupled with an axisymmetric computational fluid dynamics code to study the expansion of CO2 in a nozzle. The potential role of low lying electronic states is also investigated. Carbon dioxide has a single excited state just below

  8. The role of computational chemistry in the science and measurements of the atmosphere

    Science.gov (United States)

    Phillips, D. H.

    1978-01-01

    The role of computational chemistry in determining the stability, photochemistry, spectroscopic parameters, and parameters for estimating reaction rates of atmospheric constituents is discussed. Examples dealing with the photolysis cross sections of HOCl and (1 Delta g) O2 and with the stability of gaseous NH4Cl and asymmetric ClO3 are presented. It is concluded that computational chemistry can play an important role in the study of atmospheric constituents, particularly reactive and short-lived species which are difficult to investigate experimentally.

  9. The Computer Revolution and Physical Chemistry.

    Science.gov (United States)

    O'Brien, James F.

    1989-01-01

    Describes laboratory-oriented software programs that are short, time-saving, eliminate computational errors, and not found in public domain courseware. Program availability for IBM and Apple microcomputers is included. (RT)

  10. Towards quantum chemistry on a quantum computer.

    Science.gov (United States)

    Lanyon, B P; Whitfield, J D; Gillett, G G; Goggin, M E; Almeida, M P; Kassal, I; Biamonte, J D; Mohseni, M; Powell, B J; Barbieri, M; Aspuru-Guzik, A; White, A G

    2010-02-01

    Exact first-principles calculations of molecular properties are currently intractable because their computational cost grows exponentially with both the number of atoms and basis set size. A solution is to move to a radically different model of computing by building a quantum computer, which is a device that uses quantum systems themselves to store and process data. Here we report the application of the latest photonic quantum computer technology to calculate properties of the smallest molecular system: the hydrogen molecule in a minimal basis. We calculate the complete energy spectrum to 20 bits of precision and discuss how the technique can be expanded to solve large-scale chemical problems that lie beyond the reach of modern supercomputers. These results represent an early practical step toward a powerful tool with a broad range of quantum-chemical applications.

  11. Virtual drug discovery: beyond computational chemistry?

    Science.gov (United States)

    Gilardoni, Francois; Arvanites, Anthony C

    2010-02-01

    This editorial looks at how a fully integrated structure that performs all aspects in the drug discovery process, under one company, is slowly disappearing. The steps in the drug discovery paradigm have been slowly increasing toward virtuality or outsourcing at various phases of product development in a company's candidate pipeline. Each step in the process, such as target identification and validation and medicinal chemistry, can be managed by scientific teams within a 'virtual' company. Pharmaceutical companies to biotechnology start-ups have been quick in adopting this new research and development business strategy in order to gain flexibility, access the best technologies and technical expertise, and decrease product developmental costs. In today's financial climate, the term virtual drug discovery has an organizational meaning. It represents the next evolutionary step in outsourcing drug development.

  12. Computational chemistry reviews of current trends v.4

    CERN Document Server

    1999-01-01

    This volume presents a balanced blend of methodological and applied contributions. It supplements well the first three volumes of the series, revealing results of current research in computational chemistry. It also reviews the topographical features of several molecular scalar fields. A brief discussion of topographical concepts is followed by examples of their application to several branches of chemistry.The size of a basis set applied in a calculation determines the amount of computer resources necessary for a particular task. The details of a common strategy - the ab initio model potential

  13. [Advancements of computer chemistry in separation of Chinese medicine].

    Science.gov (United States)

    Li, Lingjuan; Hong, Hong; Xu, Xuesong; Guo, Liwei

    2011-12-01

    Separating technique of Chinese medicine is not only a key technique in the field of Chinese medicine' s research and development, but also a significant step in the modernization of Chinese medicinal preparation. Computer chemistry can build model and look for the regulations from Chinese medicine system which is full of complicated data. This paper analyzed the applicability, key technology, basic mode and common algorithm of computer chemistry applied in the separation of Chinese medicine, introduced the mathematic mode and the setting methods of Extraction kinetics, investigated several problems which based on traditional Chinese medicine membrane procession, and forecasted the application prospect.

  14. 40 CFR 158.270 - Experimental use permit data requirements for residue chemistry.

    Science.gov (United States)

    2010-07-01

    ... requirements for residue chemistry. 158.270 Section 158.270 Protection of Environment ENVIRONMENTAL PROTECTION... Experimental use permit data requirements for residue chemistry. All residue chemistry data, as described in... section 408(r) is sought. Residue chemistry data are not required for an experimental use permit issued on...

  15. Experimental and Analytical Studies of Solar System Chemistry

    Science.gov (United States)

    Burnett, Donald S.

    2003-01-01

    The cosmochemistry research funded by this grant resulted in the publications given in the attached Publication List. The research focused in three areas: (1) Experimental studies of trace element partitioning. (2) Studies of the minor element chemistry and O isotopic compositions of MgAlO4 spinels from Ca-Al-Rich Inclusions in carbonaceous chondrite meteorites, and (3) The abundances and chemical fractionations of Th and U in chondritic meteorites.

  16. Computational Chemistry of Cyclopentane Low Temperature Oxidation

    KAUST Repository

    El Rachidi, Mariam

    2015-03-30

    Cycloalkanes are significant constituents of conventional fossil fuels, but little is known concerning their combustion chemistry and kinetics, particularly at low temperatures. This study investigates the pressure dependent kinetics of several reactions occurring during low-temperature cyclopentane combustion using theoretical chemical kinetics. The reaction pathways of the cyclopentyl + O2 adduct is traced to alkylhydroperoxide, cyclic ether, β-scission and HO2 elimination products. The calculations are carried out at the UCCSD(T)-F12b/cc-pVTZ-F12//M06-2X/6-311++G(d,p) level of theory. The barrierless entrance channel is treated using variable-reaction-coordinate transition state theory (VRC-TST) at the CASPT2(7e,6o) level of theory, including basis set, geometry relaxation and ZPE corrections. 1-D time-dependent multiwell master equation analysis is used to determine pressure-and temperature-dependent rate parameters of all investigated reactions. Tunneling corrections are included using Eckart barriers. Comparison with cyclohexane is used to elucidate the effect of ring size on the low temperature reactivity of naphthenes. The rate coefficients reported herein are suitable for use in cyclopentane and methylcyclopentane combustion models, even below ~900 K, where ignition is particularly sensitive to these pressure-dependent values.

  17. Investigating the Effectiveness of Computer Simulations for Chemistry Learning

    Science.gov (United States)

    Plass, Jan L.; Milne, Catherine; Homer, Bruce D.; Schwartz, Ruth N.; Hayward, Elizabeth O.; Jordan, Trace; Verkuilen, Jay; Ng, Florrie; Wang, Yan; Barrientos, Juan

    2012-01-01

    Are well-designed computer simulations an effective tool to support student understanding of complex concepts in chemistry when integrated into high school science classrooms? We investigated scaling up the use of a sequence of simulations of kinetic molecular theory and associated topics of diffusion, gas laws, and phase change, which we designed…

  18. Experimental Investigation of Turbulence-Chemistry Interaction in High-Reynolds-Number Turbulent Partially Premixed Flames

    Science.gov (United States)

    2016-06-23

    AFRL-AFOSR-VA-TR-2016-0277 Experimental Investigation of Turbulence-Chemistry Interaction in High- Reynolds -Number Turbulent Partially Premixed...4. TITLE AND SUBTITLE [U] Experimental investigation of turbulence-chemistry interaction in high- Reynolds -number 5a. CONTRACT NUMBER turbulent...for public release Final Report: Experimental investigation of turbulence-chemistry interaction in high- Reynolds -number turbulent partially premixed

  19. Interactive Computer Visualization in the Introductory Chemistry Curriculum

    Science.gov (United States)

    Bragin, Victoria M.

    1996-08-01

    related applications such as one on VSEPR. Computer-fitting of smooth curves to experimental data was a new experience for many students. In the second semester general chemistry course, students determined the equivalence points from the first derivative of a curve fit to their experimental measurements. Points of inflection, maxima, minima, and other mathematical parameters now had a real meaning in terms of observable properties of the physical systems being studied, and many students voiced satisfaction in applying what they had learned in mathematics classes to analyzing data collected in the science laboratory. A commercial spreadsheet with a scripting language is used for data analysis. Students enter their experimental data and calculated results. The script indicates if their result is correct within reasonable limits of error but does not perform the calculations for them. Most students opt to use this application even though it is not required. A bulletin board system (ChemistryBBS) with a graphical user interface has been created in which students post questions on course material and other students or faculty post answers or suggestions. ChemistryBBS encourages participation by those who do not speak up in class as well as by those whose spoken English is imperfect. Students use e-mail to hand in homework and laboratory reports. They particularly enjoy the ease with which graphics can be incorporated into text documents, and many students produce professional looking reports. Other courseware in various stages of development include Dimensions (dimensional analysis), MindYourSigFigs (use of significant figures in measurements), What'sInAName (inorganic nomenclature), PeriodicTable (an interactive handbook of periodic properties of the elements), RedoxReactions, ElectrochemicalCells, and Carbon-13NMR. A commercial application that captures screen images and sound is used to develop custom lesson modules adapted to the learning styles of individual students and

  20. Computations for a condenser. Experimental results

    International Nuclear Information System (INIS)

    Walden, Jean.

    1975-01-01

    Computations for condensers are presented with experimental results. The computations are concerned with the steam flux at the condenser input, and inside the tube bundle. Experimental results are given for the flux inside the condenser sleeve and the flow passing through the tube bundle [fr

  1. Computational Tools To Model Halogen Bonds in Medicinal Chemistry.

    Science.gov (United States)

    Ford, Melissa Coates; Ho, P Shing

    2016-03-10

    The use of halogens in therapeutics dates back to the earliest days of medicine when seaweed was used as a source of iodine to treat goiters. The incorporation of halogens to improve the potency of drugs is now fairly standard in medicinal chemistry. In the past decade, halogens have been recognized as direct participants in defining the affinity of inhibitors through a noncovalent interaction called the halogen bond or X-bond. Incorporating X-bonding into structure-based drug design requires computational models for the anisotropic distribution of charge and the nonspherical shape of halogens, which lead to their highly directional geometries and stabilizing energies. We review here current successes and challenges in developing computational methods to introduce X-bonding into lead compound discovery and optimization during drug development. This fast-growing field will push further development of more accurate and efficient computational tools to accelerate the exploitation of halogens in medicinal chemistry.

  2. [Animal experimentation, computer simulation and surgical research].

    Science.gov (United States)

    Carpentier, Alain

    2009-11-01

    We live in a digital world In medicine, computers are providing new tools for data collection, imaging, and treatment. During research and development of complex technologies and devices such as artificial hearts, computer simulation can provide more reliable information than experimentation on large animals. In these specific settings, animal experimentation should serve more to validate computer models of complex devices than to demonstrate their reliability.

  3. The Use of Modular Computer-Based Lessons in a Modification of the Classical Introductory Course in Organic Chemistry.

    Science.gov (United States)

    Stotter, Philip L.; Culp, George H.

    An experimental course in organic chemistry utilized computer-assisted instructional (CAI) techniques. The CAI lessons provided tutorial drill and practice and simulated experiments and reactions. The Conversational Language for Instruction and Computing was used, along with a CDC 6400-6600 system; students scheduled and completed the lessons at…

  4. Laboratory Sequence in Computational Methods for Introductory Chemistry

    Science.gov (United States)

    Cody, Jason A.; Wiser, Dawn C.

    2003-07-01

    A four-exercise laboratory sequence for introductory chemistry integrating hands-on, student-centered experience with computer modeling has been designed and implemented. The progression builds from exploration of molecular shapes to intermolecular forces and the impact of those forces on chemical separations made with gas chromatography and distillation. The sequence ends with an exploration of molecular orbitals. The students use the computers as a tool; they build the molecules, submit the calculations, and interpret the results. Because of the construction of the sequence and its placement spanning the semester break, good laboratory notebook practices are reinforced and the continuity of course content and methods between semesters is emphasized. The inclusion of these techniques in the first year of chemistry has had a positive impact on student perceptions and student learning.

  5. Computational Exploration of Molecular Scaffolds in Medicinal Chemistry.

    Science.gov (United States)

    Hu, Ye; Stumpfe, Dagmar; Bajorath, Jürgen

    2016-05-12

    The scaffold concept is widely applied in medicinal chemistry. Scaffolds are mostly used to represent core structures of bioactive compounds. Although the scaffold concept has limitations and is often viewed differently from a chemical and computational perspective, it has provided a basis for systematic investigations of molecular cores and building blocks, going far beyond the consideration of individual compound series. Over the past 2 decades, alternative scaffold definitions and organization schemes have been introduced and scaffolds have been studied in a variety of ways and increasingly on a large scale. Major applications of the scaffold concept include the generation of molecular hierarchies, structural classification, association of scaffolds with biological activities, and activity prediction. This contribution discusses computational approaches for scaffold generation and analysis, with emphasis on recent developments impacting medicinal chemistry. A variety of scaffold-based studies are discussed, and a perspective on scaffold methods is provided.

  6. 40 CFR 158.210 - Experimental use permit data requirements for product chemistry.

    Science.gov (United States)

    2010-07-01

    ... 40 Protection of Environment 23 2010-07-01 2010-07-01 false Experimental use permit data requirements for product chemistry. 158.210 Section 158.210 Protection of Environment ENVIRONMENTAL PROTECTION... Experimental use permit data requirements for product chemistry. All product chemistry data, as described in...

  7. The computer library of experimental neutron data

    International Nuclear Information System (INIS)

    Bychkov, V.M.; Manokhin, V.N.; Surgutanov, V.V.

    1976-05-01

    The paper describes the computer library of experimental neutron data at the Obninsk Nuclear Data Centre. The format of the library (EXFOR) and the system of programmes for supplying the library are briefly described. (author)

  8. Experimental and computational benchmark tests

    International Nuclear Information System (INIS)

    Gilliam, D.M.; Briesmeister, J.F.

    1994-01-01

    A program involving principally NIST, LANL, and ORNL has been in progress for about four years now to establish a series of benchmark measurements and calculations related to the moderation and leakage of 252 Cf neutrons from a source surrounded by spherical aqueous moderators of various thicknesses and compositions. The motivation for these studies comes from problems in criticality calculations concerning arrays of multiplying components, where the leakage from one component acts as a source for the other components. This talk compares experimental and calculated values for the fission rates of four nuclides - 235 U, 239 Pu, 238 U, and 237 Np - in the leakage spectrum from moderator spheres of diameters 76.2 mm, 101.6 mm, and 127.0 mm, with either pure water or enriched B-10 solutions as the moderator. Very detailed Monte Carlo calculations were done with the MCNP code, using a open-quotes light waterclose quotes S(α,β) scattering kernel

  9. Computationally efficient implementation of combustion chemistry in parallel PDF calculations

    International Nuclear Information System (INIS)

    Lu Liuyan; Lantz, Steven R.; Ren Zhuyin; Pope, Stephen B.

    2009-01-01

    In parallel calculations of combustion processes with realistic chemistry, the serial in situ adaptive tabulation (ISAT) algorithm [S.B. Pope, Computationally efficient implementation of combustion chemistry using in situ adaptive tabulation, Combustion Theory and Modelling, 1 (1997) 41-63; L. Lu, S.B. Pope, An improved algorithm for in situ adaptive tabulation, Journal of Computational Physics 228 (2009) 361-386] substantially speeds up the chemistry calculations on each processor. To improve the parallel efficiency of large ensembles of such calculations in parallel computations, in this work, the ISAT algorithm is extended to the multi-processor environment, with the aim of minimizing the wall clock time required for the whole ensemble. Parallel ISAT strategies are developed by combining the existing serial ISAT algorithm with different distribution strategies, namely purely local processing (PLP), uniformly random distribution (URAN), and preferential distribution (PREF). The distribution strategies enable the queued load redistribution of chemistry calculations among processors using message passing. They are implemented in the software x2f m pi, which is a Fortran 95 library for facilitating many parallel evaluations of a general vector function. The relative performance of the parallel ISAT strategies is investigated in different computational regimes via the PDF calculations of multiple partially stirred reactors burning methane/air mixtures. The results show that the performance of ISAT with a fixed distribution strategy strongly depends on certain computational regimes, based on how much memory is available and how much overlap exists between tabulated information on different processors. No one fixed strategy consistently achieves good performance in all the regimes. Therefore, an adaptive distribution strategy, which blends PLP, URAN and PREF, is devised and implemented. It yields consistently good performance in all regimes. In the adaptive parallel

  10. Computation: A New Open Access Journal of Computational Chemistry, Computational Biology and Computational Engineering

    OpenAIRE

    Karlheinz Schwarz; Rainer Breitling; Christian Allen

    2013-01-01

    Computation (ISSN 2079-3197; http://www.mdpi.com/journal/computation) is an international scientific open access journal focusing on fundamental work in the field of computational science and engineering. Computational science has become essential in many research areas by contributing to solving complex problems in fundamental science all the way to engineering. The very broad range of application domains suggests structuring this journal into three sections, which are briefly characterized ...

  11. Development and Assessment of a Chemistry-Based Computer Video Game as a Learning Tool

    Science.gov (United States)

    Martinez-Hernandez, Kermin Joel

    2010-01-01

    The chemistry-based computer video game is a multidisciplinary collaboration between chemistry and computer graphics and technology fields developed to explore the use of video games as a possible learning tool. This innovative approach aims to integrate elements of commercial video game and authentic chemistry context environments into a learning…

  12. Computation: A New Open Access Journal of Computational Chemistry, Computational Biology and Computational Engineering

    Directory of Open Access Journals (Sweden)

    Karlheinz Schwarz

    2013-09-01

    Full Text Available Computation (ISSN 2079-3197; http://www.mdpi.com/journal/computation is an international scientific open access journal focusing on fundamental work in the field of computational science and engineering. Computational science has become essential in many research areas by contributing to solving complex problems in fundamental science all the way to engineering. The very broad range of application domains suggests structuring this journal into three sections, which are briefly characterized below. In each section a further focusing will be provided by occasionally organizing special issues on topics of high interests, collecting papers on fundamental work in the field. More applied papers should be submitted to their corresponding specialist journals. To help us achieve our goal with this journal, we have an excellent editorial board to advise us on the exciting current and future trends in computation from methodology to application. We very much look forward to hearing all about the research going on across the world. [...

  13. Methods and experimental techniques in computer engineering

    CERN Document Server

    Schiaffonati, Viola

    2014-01-01

    Computing and science reveal a synergic relationship. On the one hand, it is widely evident that computing plays an important role in the scientific endeavor. On the other hand, the role of scientific method in computing is getting increasingly important, especially in providing ways to experimentally evaluate the properties of complex computing systems. This book critically presents these issues from a unitary conceptual and methodological perspective by addressing specific case studies at the intersection between computing and science. The book originates from, and collects the experience of, a course for PhD students in Information Engineering held at the Politecnico di Milano. Following the structure of the course, the book features contributions from some researchers who are working at the intersection between computing and science.

  14. The defect chemistry of nitrogen in oxides: A review of experimental and theoretical studies

    International Nuclear Information System (INIS)

    Polfus, Jonathan M.; Norby, Truls; Haugsrud, Reidar

    2013-01-01

    Incorporation of nitrogen into oxides has in recent years received increased attention as a variable for tuning their functional properties. A vast number of reports have been devoted to improving the photocatalytic properties of TiO 2 , p-type charge carrier concentration in ZnO and the ionic transport properties of ZrO 2 by nitrogen doping. In comparison, the fundamentals of the nitrogen related defect chemistry for a wider range of oxides have been less focused upon. In the present contribution, we review experimental and computational investigations of the nitrogen related defect chemistry of insulating and semiconducting oxides. The interaction between nitrogen and protons is important and emphasized. Specifically, the stability of nitrogen defects such as N O / , NH O × and (NH 2 ) O • is evaluated under various conditions and their atomistic and electronic structure is presented. A final discussion is devoted to the role of nitrogen with respect to transport properties and photocatalytic activity of oxides. - Graphical abstract: Experimental and theoretical investigations of the nitrogen related defect chemistry of a range of wide band gap oxides is reviewed. The interaction between nitrogen dopants and protons is emphasized and described through the atomistic and electronic structure as well as defect chemical processes involving NH and NH 2 defects. Consequently, the physical properties of oxides containing such species are discussed with respect to e.g., diffusion and photocatalytic properties. Highlights: ► Experimental and theoretical investigations of the nitrogen and hydrogen related defect chemistry of wide band gap oxides is reviewed. ► The interaction between nitrogen dopants and protons is important and emphasized. ► Diffusion and photocatalytic properties of N-doped oxides are discussed.

  15. The performance of low-cost commercial cloud computing as an alternative in computational chemistry.

    Science.gov (United States)

    Thackston, Russell; Fortenberry, Ryan C

    2015-05-05

    The growth of commercial cloud computing (CCC) as a viable means of computational infrastructure is largely unexplored for the purposes of quantum chemistry. In this work, the PSI4 suite of computational chemistry programs is installed on five different types of Amazon World Services CCC platforms. The performance for a set of electronically excited state single-point energies is compared between these CCC platforms and typical, "in-house" physical machines. Further considerations are made for the number of cores or virtual CPUs (vCPUs, for the CCC platforms), but no considerations are made for full parallelization of the program (even though parallelization of the BLAS library is implemented), complete high-performance computing cluster utilization, or steal time. Even with this most pessimistic view of the computations, CCC resources are shown to be more cost effective for significant numbers of typical quantum chemistry computations. Large numbers of large computations are still best utilized by more traditional means, but smaller-scale research may be more effectively undertaken through CCC services. © 2015 Wiley Periodicals, Inc.

  16. Computational and Experimental Approaches to Visual Aesthetics

    Science.gov (United States)

    Brachmann, Anselm; Redies, Christoph

    2017-01-01

    Aesthetics has been the subject of long-standing debates by philosophers and psychologists alike. In psychology, it is generally agreed that aesthetic experience results from an interaction between perception, cognition, and emotion. By experimental means, this triad has been studied in the field of experimental aesthetics, which aims to gain a better understanding of how aesthetic experience relates to fundamental principles of human visual perception and brain processes. Recently, researchers in computer vision have also gained interest in the topic, giving rise to the field of computational aesthetics. With computing hardware and methodology developing at a high pace, the modeling of perceptually relevant aspect of aesthetic stimuli has a huge potential. In this review, we present an overview of recent developments in computational aesthetics and how they relate to experimental studies. In the first part, we cover topics such as the prediction of ratings, style and artist identification as well as computational methods in art history, such as the detection of influences among artists or forgeries. We also describe currently used computational algorithms, such as classifiers and deep neural networks. In the second part, we summarize results from the field of experimental aesthetics and cover several isolated image properties that are believed to have a effect on the aesthetic appeal of visual stimuli. Their relation to each other and to findings from computational aesthetics are discussed. Moreover, we compare the strategies in the two fields of research and suggest that both fields would greatly profit from a joined research effort. We hope to encourage researchers from both disciplines to work more closely together in order to understand visual aesthetics from an integrated point of view. PMID:29184491

  17. Faster quantum chemistry simulation on fault-tolerant quantum computers

    International Nuclear Information System (INIS)

    Cody Jones, N; McMahon, Peter L; Yamamoto, Yoshihisa; Whitfield, James D; Yung, Man-Hong; Aspuru-Guzik, Alán; Van Meter, Rodney

    2012-01-01

    Quantum computers can in principle simulate quantum physics exponentially faster than their classical counterparts, but some technical hurdles remain. We propose methods which substantially improve the performance of a particular form of simulation, ab initio quantum chemistry, on fault-tolerant quantum computers; these methods generalize readily to other quantum simulation problems. Quantum teleportation plays a key role in these improvements and is used extensively as a computing resource. To improve execution time, we examine techniques for constructing arbitrary gates which perform substantially faster than circuits based on the conventional Solovay–Kitaev algorithm (Dawson and Nielsen 2006 Quantum Inform. Comput. 6 81). For a given approximation error ϵ, arbitrary single-qubit gates can be produced fault-tolerantly and using a restricted set of gates in time which is O(log ϵ) or O(log log ϵ); with sufficient parallel preparation of ancillas, constant average depth is possible using a method we call programmable ancilla rotations. Moreover, we construct and analyze efficient implementations of first- and second-quantized simulation algorithms using the fault-tolerant arbitrary gates and other techniques, such as implementing various subroutines in constant time. A specific example we analyze is the ground-state energy calculation for lithium hydride. (paper)

  18. GRID computing for experimental high energy physics

    International Nuclear Information System (INIS)

    Moloney, G.R.; Martin, L.; Seviour, E.; Taylor, G.N.; Moorhead, G.F.

    2002-01-01

    Full text: The Large Hadron Collider (LHC), to be completed at the CERN laboratory in 2006, will generate 11 petabytes of data per year. The processing of this large data stream requires a large, distributed computing infrastructure. A recent innovation in high performance distributed computing, the GRID, has been identified as an important tool in data analysis for the LHC. GRID computing has actual and potential application in many fields which require computationally intensive analysis of large, shared data sets. The Australian experimental High Energy Physics community has formed partnerships with the High Performance Computing community to establish a GRID node at the University of Melbourne. Through Australian membership of the ATLAS experiment at the LHC, Australian researchers have an opportunity to be involved in the European DataGRID project. This presentation will include an introduction to the GRID, and it's application to experimental High Energy Physics. We will present the results of our studies, including participation in the first LHC data challenge

  19. Atomdroid: a computational chemistry tool for mobile platforms.

    Science.gov (United States)

    Feldt, Jonas; Mata, Ricardo A; Dieterich, Johannes M

    2012-04-23

    We present the implementation of a new molecular mechanics program designed for use in mobile platforms, the first specifically built for these devices. The software is designed to run on Android operating systems and is compatible with several modern tablet-PCs and smartphones available in the market. It includes molecular viewer/builder capabilities with integrated routines for geometry optimizations and Monte Carlo simulations. These functionalities allow it to work as a stand-alone tool. We discuss some particular development aspects, as well as the overall feasibility of using computational chemistry software packages in mobile platforms. Benchmark calculations show that through efficient implementation techniques even hand-held devices can be used to simulate midsized systems using force fields.

  20. Computer system for Monte Carlo experimentation

    International Nuclear Information System (INIS)

    Grier, D.A.

    1986-01-01

    A new computer system for Monte Carlo Experimentation is presented. The new system speeds and simplifies the process of coding and preparing a Monte Carlo Experiment; it also encourages the proper design of Monte Carlo Experiments, and the careful analysis of the experimental results. A new functional language is the core of this system. Monte Carlo Experiments, and their experimental designs, are programmed in this new language; those programs are compiled into Fortran output. The Fortran output is then compiled and executed. The experimental results are analyzed with a standard statistics package such as Si, Isp, or Minitab or with a user-supplied program. Both the experimental results and the experimental design may be directly loaded into the workspace of those packages. The new functional language frees programmers from many of the details of programming an experiment. Experimental designs such as factorial, fractional factorial, or latin square are easily described by the control structures and expressions of the language. Specific mathematical modes are generated by the routines of the language

  1. Theoretical Hammett Plot for the Gas-Phase Ionization of Benzoic Acid versus Phenol: A Computational Chemistry Lab Exercise

    Science.gov (United States)

    Ziegler, Blake E.

    2013-01-01

    Computational chemistry undergraduate laboratory courses are now part of the chemistry curriculum at many universities. However, there remains a lack of computational chemistry exercises available to instructors. This exercise is presented for students to develop skills using computational chemistry software while supplementing their knowledge of…

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2010-07-26

    abating, has enabled the development of computer simulations and models of unprecedented fidelity. We are at the threshold of a new era where the integrated synthesis, characterization, and modeling of complex materials and chemical processes will transform our ability to understand and design new materials and chemistries with predictive power. In turn, this predictive capability will transform technological innovation by accelerating the development and deployment of new materials and processes in products and manufacturing. Harnessing the potential of computational science and engineering for the discovery and development of materials and chemical processes is essential to maintaining leadership in these foundational fields that underpin energy technologies and industrial competitiveness. Capitalizing on the opportunities presented by simulation-based engineering and science in materials and chemistry will require an integration of experimental capabilities with theoretical and computational modeling; the development of a robust and sustainable infrastructure to support the development and deployment of advanced computational models; and the assembly of a community of scientists and engineers to implement this integration and infrastructure. This community must extend to industry, where incorporating predictive materials science and chemistry into design tools can accelerate the product development cycle and drive economic competitiveness. The confluence of new theories, new materials synthesis capabilities, and new computer platforms has created an unprecedented opportunity to implement a "materials-by-design" paradigm with wide-ranging benefits in technological innovation and scientific discovery. The Workshop on Computational Materials Science and Chemistry for Innovation was convened in Bethesda, Maryland, on July 26-27, 2010. Sponsored by the Department of Energy (DOE) Offices of Advanced Scientific Computing Research and Basic Energy Sciences, the workshop

  3. Computational chemistry with transputers: A direct SCF program

    International Nuclear Information System (INIS)

    Wedig, U.; Burkhardt, A.; Schnering, H.G. von

    1989-01-01

    By using transputers it is possible to build up networks of parallel processors with varying topology. Due to the architecture of the processors it is appropriate to use the MIMD (multiple instruction multiple data) concept of parallel computing. The most suitable programming language is OCCAM. We investigate the use of transputer networks in computational chemistry, starting with the direct SCF method. The most time consuming step, the calculation of the two electron integrals is executed parallelly. Each node in the network calculates whole batches of integrals. The main program is written in OCCAM. For some large-scale arithmetic processes running on a single node, however, we used FORTRAN subroutines out of standard ab-initio programs to reduce the programming effort. Test calculations show, that the integral calculation step can be parallelled very efficiently. We observed a speed-up of almost 8 using eight network processors. Even in consideration of the scalar part of the SCF iteration, the speed-up is not less than 7.1. (orig.)

  4. An Open Source Computational Framework for Uncertainty Quantification of Plasma Chemistry Models

    OpenAIRE

    Zaheri Sarabi, Shadi

    2017-01-01

    The current thesis deals with the development of a computational framework for performing plasma chemistry simulations and their uncertainty quantification analysis by suitably combining and extending existing open source computational tools. A plasma chemistry solver is implemented in the OpenFOAM C++ solver suite. The OpenFOAM plasma chemistry application solves the species conservation equations and the electron energy equation by accounting suitably for various production and loss terms b...

  5. Web-Based Job Submission Interface for the GAMESS Computational Chemistry Program

    Science.gov (United States)

    Perri, M. J.; Weber, S. H.

    2014-01-01

    A Web site is described that facilitates use of the free computational chemistry software: General Atomic and Molecular Electronic Structure System (GAMESS). Its goal is to provide an opportunity for undergraduate students to perform computational chemistry experiments without the need to purchase expensive software.

  6. Pharmacokinetic study with computational tools in the medicinal chemistry course

    Directory of Open Access Journals (Sweden)

    Monique Araújo de Brito

    2011-12-01

    Full Text Available To improve the teaching-learning process in the Medicinal Chemistry course, new strategies have been incorporated into practical classes of this fundamental discipline of the pharmaceutical curriculum. Many changes and improvements have been made in the area of medicinal chemistry so far, and students should be prepared for these new approaches with the use of technological resources in this field. Practical activities using computational techniques have been directed to the evaluation of chemical and physicochemical properties that affect the pharmacokinetics of drugs. Their objectives were to allow students to know these tools, to learn how to access them, to search for the structures of drugs and to analyze results. To the best of our knowledge, this is the first study in Brazil to demonstrate the use of computational practices in teaching pharmacokinetics. Practical classes using Osiris and Molinspiration were attractive to students, who developed the activities easily and acquired better theoretical knowledge.Para melhorar o processo ensino-aprendizagem no curso de Química Medicinal novas estratégias estão sendo incorporadas às aulas práticas desta disciplina fundamental do currículo farmacêutico. Muitas mudanças e melhorias vêm marcando a área de química medicinal e por isso é importante que os alunos sejam colocados nestas novas abordagens na área, com a utilização de recursos tecnológicos. As atividades práticas foram direcionadas para a avaliação dos dados químicos e físico-químicos de fármacos que influenciam as propriedades farmacocinéticas com o auxílio de técnicas computacionais. Os objetivos foram permitir aos alunos conhecer essas ferramentas, saber como acessá-las, procurar as estruturas de fármacos e analisar os resultados. Este é o primeiro estudo publicado no Brasil que apresenta aula prática computacional sobre o tema farmacocinética. As aulas práticas utilizando os servidores Osiris e

  7. Computational organic chemistry: bridging theory and experiment in establishing the mechanisms of chemical reactions.

    Science.gov (United States)

    Cheng, Gui-Juan; Zhang, Xinhao; Chung, Lung Wa; Xu, Liping; Wu, Yun-Dong

    2015-02-11

    Understanding the mechanisms of chemical reactions, especially catalysis, has been an important and active area of computational organic chemistry, and close collaborations between experimentalists and theorists represent a growing trend. This Perspective provides examples of such productive collaborations. The understanding of various reaction mechanisms and the insight gained from these studies are emphasized. The applications of various experimental techniques in elucidation of reaction details as well as the development of various computational techniques to meet the demand of emerging synthetic methods, e.g., C-H activation, organocatalysis, and single electron transfer, are presented along with some conventional developments of mechanistic aspects. Examples of applications are selected to demonstrate the advantages and limitations of these techniques. Some challenges in the mechanistic studies and predictions of reactions are also analyzed.

  8. Promoting Intrinsic and Extrinsic Motivation among Chemistry Students Using Computer-Assisted Instruction

    Science.gov (United States)

    Gambari, Isiaka A.; Gbodi, Bimpe E.; Olakanmi, Eyitao U.; Abalaka, Eneojo N.

    2016-01-01

    The role of computer-assisted instruction in promoting intrinsic and extrinsic motivation among Nigerian secondary school chemistry students was investigated in this study. The study employed two modes of computer-assisted instruction (computer simulation instruction and computer tutorial instructional packages) and two levels of gender (male and…

  9. THE INTEGRATED USE OF COMPUTATIONAL CHEMISTRY, SCANNING PROBE MICROSCOPY, AND VIRTUAL REALITY TO PREDICT THE CHEMICAL REACTIVITY OF ENVIRONMENTAL SURFACES

    Science.gov (United States)

    In the last decade three new techniques scanning probe microscopy (SPM), virtual reality (YR) and computational chemistry ave emerged with the combined capability of a priori predicting the chemically reactivity of environmental surfaces. Computational chemistry provides the cap...

  10. Using Computational Chemistry Activities to Promote Learning and Retention in a Secondary School General Chemistry Setting

    Science.gov (United States)

    Ochterski, Joseph W.

    2014-01-01

    This article describes the results of using state-of-the-art, research-quality software as a learning tool in a general chemistry secondary school classroom setting. I present three activities designed to introduce fundamental chemical concepts regarding molecular shape and atomic orbitals to students with little background in chemistry, such as…

  11. Experimental studies of lithium-based surface chemistry for fusion plasma-facing materials applications

    International Nuclear Information System (INIS)

    Allain, J.P.; Rokusek, D.L.; Harilal, S.S.; Nieto-Perez, M.; Skinner, C.H.; Kugel, H.W.; Heim, B.; Kaita, R.; Majeski, R.

    2009-01-01

    Lithium has enhanced the operational performance of fusion devices such as: TFTR, CDX-U, FTU, T-11 M, and NSTX. Lithium in the solid and liquid state has been studied extensively in laboratory experiments including its erosion and hydrogen-retaining properties. Reductions in physical sputtering up to 40-60% have been measured for deuterated solid and liquid lithium surfaces. Computational modeling indicates that up to a 1:1 deuterium volumetric retention in lithium is possible. This paper presents the results of systematic in situ laboratory experimental studies on the surface chemistry evolution of ATJ graphite under lithium deposition. Results are compared to post-mortem analysis of similar lithium surface coatings on graphite exposed to deuterium discharge plasmas in NSTX. Lithium coatings on plasma-facing components in NSTX have shown substantial reduction of hydrogenic recycling. Questions remain on the role lithium surface chemistry on a graphite substrate has on particle sputtering (physical and chemical) as well as hydrogen isotope recycling. This is particularly due to the lack of in situ measurements of plasma-surface interactions in tokamaks such as NSTX. Results suggest that the lithium bonding state on ATJ graphite is lithium peroxide and with sufficient exposure to ambient air conditions, lithium carbonate is generated. Correlation between both results is used to assess the role of lithium chemistry on the state of lithium bonding and implications on hydrogen pumping and lithium sputtering. In addition, reduction of factors between 10 and 30 reduction in physical sputtering from lithiated graphite compared to pure lithium or carbon is also measured.

  12. The Effectiveness of a Computer-Assisted Instruction Package in Supplementing Teaching of Selected Concepts in High School Chemistry: Writing Formulas and Balancing Chemical Equations.

    Science.gov (United States)

    Wainwright, Camille L.

    Four classes of high school chemistry students (N=108) were randomly assigned to experimental and control groups to investigate the effectiveness of a computer assisted instruction (CAI) package during a unit on writing/naming of chemical formulas and balancing equations. Students in the experimental group received drill, review, and reinforcement…

  13. Computer network for experimental research using ISDN

    International Nuclear Information System (INIS)

    Ida, Katsumi; Nakanishi, Hideya

    1997-01-01

    This report describes the development of a computer network that uses the Integrated Service Digital Network (ISDN) for real-time analysis of experimental plasma physics and nuclear fusion research. Communication speed, 64/128kbps (INS64) or 1.5Mbps (INS1500) per connection, is independent of how busy the network is. When INS-1500 is used, the communication speed, which is proportional to the public telephone connection fee, can be dynamically varied from 64kbps to 1472kbps (depending on how much data are being transferred using the Bandwidth-on-Demand (BOD) function in the ISDN Router. On-demand dial-up and time-out disconnection reduce the public telephone connection fee by 10%-97%. (author)

  14. The semantics of Chemical Markup Language (CML for computational chemistry : CompChem

    Directory of Open Access Journals (Sweden)

    Phadungsukanan Weerapong

    2012-08-01

    Full Text Available Abstract This paper introduces a subdomain chemistry format for storing computational chemistry data called CompChem. It has been developed based on the design, concepts and methodologies of Chemical Markup Language (CML by adding computational chemistry semantics on top of the CML Schema. The format allows a wide range of ab initio quantum chemistry calculations of individual molecules to be stored. These calculations include, for example, single point energy calculation, molecular geometry optimization, and vibrational frequency analysis. The paper also describes the supporting infrastructure, such as processing software, dictionaries, validation tools and database repositories. In addition, some of the challenges and difficulties in developing common computational chemistry dictionaries are discussed. The uses of CompChem are illustrated by two practical applications.

  15. The semantics of Chemical Markup Language (CML) for computational chemistry : CompChem.

    Science.gov (United States)

    Phadungsukanan, Weerapong; Kraft, Markus; Townsend, Joe A; Murray-Rust, Peter

    2012-08-07

    : This paper introduces a subdomain chemistry format for storing computational chemistry data called CompChem. It has been developed based on the design, concepts and methodologies of Chemical Markup Language (CML) by adding computational chemistry semantics on top of the CML Schema. The format allows a wide range of ab initio quantum chemistry calculations of individual molecules to be stored. These calculations include, for example, single point energy calculation, molecular geometry optimization, and vibrational frequency analysis. The paper also describes the supporting infrastructure, such as processing software, dictionaries, validation tools and database repositories. In addition, some of the challenges and difficulties in developing common computational chemistry dictionaries are discussed. The uses of CompChem are illustrated by two practical applications.

  16. Integrating Free Computer Software in Chemistry and Biochemistry Instruction: An International Collaboration

    Science.gov (United States)

    Cedeno, David L.; Jones, Marjorie A.; Friesen, Jon A.; Wirtz, Mark W.; Rios, Luz Amalia; Ocampo, Gonzalo Taborda

    2010-01-01

    At the Universidad de Caldas, Manizales, Colombia, we used their new computer facilities to introduce chemistry graduate students to biochemical database mining and quantum chemistry calculations using freeware. These hands-on workshops allowed the students a strong introduction to easily accessible software and how to use this software to begin…

  17. E.C.C.C.1 Computational Chemistry: F.E.C.S. Conference. Proceedings

    International Nuclear Information System (INIS)

    Bernardi, F.; Rivail, J.; Cernusak, I.; Gasteiger, J.; Robb, M.; Soulie, E.; Troyanowsky, C.; Varmuza, K.

    1995-01-01

    These proceedings represent the papers presented at the First European Conference on Computational Chemistry held in Nancy, France. The papers presented fall into three groups:1. Methods and applications of quantum molecular modeling, 2. Classical molecular modeling, 3. Methods and applications in the treatment of chemical information. The papers represent a fair and balanced survey of the present trends of European research in computational chemistry. There were 237 papers presented and 10 have been abstracted for the Energy Science and Technology database

  18. Chemometrics in analytical chemistry-part I: history, experimental design and data analysis tools.

    Science.gov (United States)

    Brereton, Richard G; Jansen, Jeroen; Lopes, João; Marini, Federico; Pomerantsev, Alexey; Rodionova, Oxana; Roger, Jean Michel; Walczak, Beata; Tauler, Romà

    2017-10-01

    Chemometrics has achieved major recognition and progress in the analytical chemistry field. In the first part of this tutorial, major achievements and contributions of chemometrics to some of the more important stages of the analytical process, like experimental design, sampling, and data analysis (including data pretreatment and fusion), are summarised. The tutorial is intended to give a general updated overview of the chemometrics field to further contribute to its dissemination and promotion in analytical chemistry.

  19. Improve Outcomes Study subjects Chemistry Teaching and Learning Strategies through independent study with the help of computer-based media

    Science.gov (United States)

    Sugiharti, Gulmah

    2018-03-01

    This study aims to see the improvement of student learning outcomes by independent learning using computer-based learning media in the course of STBM (Teaching and Learning Strategy) Chemistry. Population in this research all student of class of 2014 which take subject STBM Chemistry as many as 4 class. While the sample is taken by purposive as many as 2 classes, each 32 students, as control class and expriment class. The instrument used is the test of learning outcomes in the form of multiple choice with the number of questions as many as 20 questions that have been declared valid, and reliable. Data analysis techniques used one-sided t test and improved learning outcomes using a normalized gain test. Based on the learning result data, the average of normalized gain values for the experimental class is 0,530 and for the control class is 0,224. The result of the experimental student learning result is 53% and the control class is 22,4%. Hypothesis testing results obtained t count> ttable is 9.02> 1.6723 at the level of significance α = 0.05 and db = 58. This means that the acceptance of Ha is the use of computer-based learning media (CAI Computer) can improve student learning outcomes in the course Learning Teaching Strategy (STBM) Chemistry academic year 2017/2018.

  20. Computer information resources of inorganic chemistry and materials science

    Energy Technology Data Exchange (ETDEWEB)

    Kiselyova, N N; Dudarev, V A; Zemskov, V S [A.A.Baikov Institute of Metallurgy and Materials Science, Russian Academy of Sciences, Moscow (Russian Federation)

    2010-02-28

    Information systems used in inorganic chemistry and materials science are considered. The following basic trends in the development of modern information systems in these areas are highlighted: access to information via the Internet, merging of documental and factual databases, involvement of experts in the evaluation of the data reliability, supplementing databases with information analysis tools on the properties of inorganic substances and materials.

  1. The Application of Computational Chemistry to Problems in Mass Spectrometry

    Science.gov (United States)

    Quantum chemistry is capable of calculating a wide range of electronic and thermodynamic properties of interest to a chemist or physicist. Calculations can be used both to predict the results of future experiments and to aid in the interpretation of existing results. This paper w...

  2. Computer information resources of inorganic chemistry and materials science

    International Nuclear Information System (INIS)

    Kiselyova, N N; Dudarev, V A; Zemskov, V S

    2010-01-01

    Information systems used in inorganic chemistry and materials science are considered. The following basic trends in the development of modern information systems in these areas are highlighted: access to information via the Internet, merging of documental and factual databases, involvement of experts in the evaluation of the data reliability, supplementing databases with information analysis tools on the properties of inorganic substances and materials.

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

    International Nuclear Information System (INIS)

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

    2004-01-01

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

  4. FOREWORD: Third Nordic Symposium on Computer Simulation in Physics, Chemistry, Biology and Mathematics

    Science.gov (United States)

    Kaski, K.; Salomaa, M.

    1990-01-01

    These are Proceedings of the Third Nordic Symposium on Computer Simulation in Physics, Chemistry, Biology, and Mathematics, held August 25-26, 1989, at Lahti (Finland). The Symposium belongs to an annual series of Meetings, the first one of which was arranged in 1987 at Lund (Sweden) and the second one in 1988 at Kolle-Kolle near Copenhagen (Denmark). Although these Symposia have thus far been essentially Nordic events, their international character has increased significantly; the trend is vividly reflected through contributions in the present Topical Issue. The interdisciplinary nature of Computational Science is central to the activity; this fundamental aspect is also responsible, in an essential way, for its rapidly increasing impact. Crucially important to a wide spectrum of superficially disparate fields is the common need for extensive - and often quite demanding - computational modelling. For such theoretical models, no closed-form (analytical) solutions are available or they would be extremely difficult to find; hence one must rather resort to the Art of performing computational investigations. Among the unifying features in the computational research are the methods of simulation employed; methods which frequently are quite closely related with each other even for faculties of science that are quite unrelated. Computer simulation in Natural Sciences is presently apprehended as a discipline on its own right, occupying a broad region somewhere between the experimental and theoretical methods, but also partially overlapping with and complementing them. - Whichever its proper definition may be, the computational approach serves as a novel and an extremely versatile tool with which one can equally well perform "pure" experimental modelling and conduct "computational theory". Computational studies that have earlier been made possible only through supercomputers have opened unexpected, as well as exciting, novel frontiers equally in mathematics (e.g., fractals

  5. Química geral experimental: uma nova abordagem didática Experimental general chemistry: a new teaching approach

    Directory of Open Access Journals (Sweden)

    Geraldo Eduardo da Luz Júnior

    2004-02-01

    Full Text Available This essay describes a new didactic approach, in according with the national curriculum guidelines for chemistry undergraduate courses in Brazil, employed during the one-semester course "Experimental General Chemistry" for chemistry undergraduate students at the Federal University of Piauí. The new approach has positively helped student's training by improving their reading skills and their understanding of scientific reports, by developing the use of electronic tools to search and to recover the required knowledge for their learning activities, and by improving their skills of understanding published texts and dealing with digital sources. At the same time the students are strongly stimulated to enter the research program for undergraduate students available at the University.

  6. Experimental and computational studies of nanofluids

    Science.gov (United States)

    Vajjha, Ravikanth S.

    The goals of this dissertation were (i) to experimentally investigate the fluid dynamic and heat transfer performance of nanofluids in a circular tube, (ii) to study the influence of temperature and particle volumetric concentration of nanofluids on thermophysical properties, heat transfer and pumping power, (iii) to measure the rheological properties of various nanofluids and (iv) to investigate using a computational fluid dynamic (CFD) technique the performance of nanofluids in the flat tube of a radiator. Nanofluids are a new class of fluids prepared by dispersing nanoparticles with average sizes of less than 100 nm in traditional heat transfer fluids such as water, oil, ethylene glycol and propylene glycol. In cold regions of the world, the choice of base fluid for heat transfer applications is an ethylene glycol or propylene glycol mixed with water in different proportions. In the present research, a 60% ethylene glycol (EG) or propylene glycol (PG) and 40% water (W) by mass fluid mixture (60:40 EG/W or 60:40 PG/W) was used as a base fluid, which provides freeze protection to a very low level of temperature. Experiments were conducted to measure the convective heat transfer coefficient and pressure loss of nanofluids flowing in a circular tube in the fully developed turbulent regime. The experimental measurements were carried out for aluminum oxide (Al2O3), copper oxide (CuO) and silicon dioxide (SiO2) nanoparticles dispersed in 60:40 EG/W base fluid. Experiments revealed that the heat transfer coefficient of nanofluids showed an increase with the particle volumetric concentration. Pressure loss was also observed to increase with the nanoparticle volumetric concentration. New correlations for the Nusselt number and the friction factor were developed. The effects of temperature and particle volumetric concentration on different thermophysical properties (e.g. viscosity, thermal conductivity, specific heat and density) and subsequently on the Prandtl number

  7. Using Free Computational Resources to Illustrate the Drug Design Process in an Undergraduate Medicinal Chemistry Course

    Science.gov (United States)

    Rodrigues, Ricardo P.; Andrade, Saulo F.; Mantoani, Susimaire P.; Eifler-Lima, Vera L.; Silva, Vinicius B.; Kawano, Daniel F.

    2015-01-01

    Advances in, and dissemination of, computer technologies in the field of drug research now enable the use of molecular modeling tools to teach important concepts of drug design to chemistry and pharmacy students. A series of computer laboratories is described to introduce undergraduate students to commonly adopted "in silico" drug design…

  8. The Impact of Learner's Prior Knowledge on Their Use of Chemistry Computer Simulations: A Case Study

    Science.gov (United States)

    Liu, Han-Chin; Andre, Thomas; Greenbowe, Thomas

    2008-01-01

    It is complicated to design a computer simulation that adapts to students with different characteristics. This study documented cases that show how college students' prior chemistry knowledge level affected their interaction with peers and their approach to solving problems with the use of computer simulations that were designed to learn…

  9. Understanding organometallic reaction mechanisms and catalysis experimental and computational tools computational and experimental tools

    CERN Document Server

    Ananikov, Valentin P

    2014-01-01

    Exploring and highlighting the new horizons in the studies of reaction mechanisms that open joint application of experimental studies and theoretical calculations is the goal of this book. The latest insights and developments in the mechanistic studies of organometallic reactions and catalytic processes are presented and reviewed. The book adopts a unique approach, exemplifying how to use experiments, spectroscopy measurements, and computational methods to reveal reaction pathways and molecular structures of catalysts, rather than concentrating solely on one discipline. The result is a deeper

  10. Chemistry

    International Nuclear Information System (INIS)

    Ferris, L.M.

    1975-01-01

    Research and development activities dealing with the chemical problems related to design and ultimate operation of molten-salt reactor systems are described. An experimental test stand was constructed to expose metallurgical test specimens to Te 2 vapor at defined temperatures and deposition rates. To better define the chemistry of fluoroborate coolant, several aspects are being investigated. The behavior of hydroxy and oxy compounds in molten NaBF 4 is being investigated to define reactions and compounds that may be involved in corrosion and/or could be involved in methods for trapping tritium. Two corrosion products of Hastelloy N, Na 3 CrF 6 and Na 5 Cr 3 F 14 , were identified from fluoroborate systems. The evaluation of fluoroborate and alternate coolants continued. Research on the behavior of hydrogen and its isotopes is summarized. The solubilities of hydrogen, deuterium, and helium in Li 2 BeF 4 are very low. The sorption of tritium on graphite was found to be significant (a few milligrams of tritium per kilogram of graphite), possibly providing a means of sequestering a portion of the tritium produced. Development of analytical methods continued with emphasis on voltammetric and spectrophotometric techniques for the in-line analysis of corrosion products such as Fe 2+ and Cr 3+ and the determination of the U 3+ /U 4+ ratio in MSBR fuel salt. Similar studies were conducted with the NaBF 4 --NaF coolant salt. Information developed during the previous operation of the CSTF has been assessed and used to formulate plans for evaluation of in-line analytical methods in future CSTF operations. Electroanalytical and spectrophotometric research suggests that an electroactive protonic species is present in molten NaBF 4 --NaF, and that this species rapidly equilibrates with a volatile proton-containing species. Data obtained from the CSTF indicated that tritium was concentrated in the volatile species. (JGB)

  11. Effects of watershed experiments on water chemistry at the Marcell Experimental Forest. Chapter 14.

    Science.gov (United States)

    Stephen D. Sebestyen; Elon S. Verry

    2011-01-01

    The Marcell Experimental Forest (MEF) was established during the 1960s to study the hydrology and ecology of lowland watersheds where upland mineral soils drain to central peatlands (Boelter and Verry 1977). The effects of seven large-scale manipulations on water chemistry have been studied on the MEF watersheds and the data now span up to four decades. In this chapter...

  12. Transforming the Organic Chemistry Lab Experience: Design, Implementation, and Evaluation of Reformed Experimental Activities--REActivities

    Science.gov (United States)

    Collison, Christina G.; Kim, Thomas; Cody, Jeremy; Anderson, Jason; Edelbach, Brian; Marmor, William; Kipsang, Rodgers; Ayotte, Charles; Saviola, Daniel; Niziol, Justin

    2018-01-01

    Reformed experimental activities (REActivities) are an innovative approach to the delivery of the traditional material in an undergraduate organic chemistry laboratory. A description of the design and implementation of REActivities at both a four- and two-year institution is discussed. The results obtained using a reformed teaching observational…

  13. Biodiesel from soybean oil: experimental procedure of transesterification for organic chemistry laboratories

    International Nuclear Information System (INIS)

    Geris, Regina; Santos, Nadia Alessandra Carmo dos; Amaral, Bruno Andrade; Maia, Isabelle de Souza; Castro, Vinicius Dourado; Carvalho, Jose Roque Mota

    2007-01-01

    The transesterification procedure of triacylglycerides from soybean oil (in natura and waste oil) to give biodiesel was adapted to semi-micro laboratory scale as an additional experimental technique of nucleophilic acyl substitution for undergraduate courses in Chemistry and related areas. (author)

  14.  The application of computational chemistry to lignin

    Science.gov (United States)

    Thomas Elder; Laura Berstis; Nele Sophie Zwirchmayr; Gregg T. Beckham; Michael F. Crowley

    2017-01-01

    Computational chemical methods have become an important technique in the examination of the structure and reactivity of lignin. The calculations can be based either on classical or quantum mechanics, with concomitant differences in computational intensity and size restrictions. The current paper will concentrate on results developed from the latter type of calculations...

  15. Combustion chemistry of alcohols: Experimental and modeled structure of a premixed 2-methylbutanol flame

    KAUST Repository

    Lucassen, Arnas; Park, Sungwoo; Hansen, Nils; Sarathy, Mani

    2014-01-01

    This paper presents a detailed investigation of 2-methylbutanol combustion chemistry in low-pressure premixed flames. This chemistry is of particular interest to study because this compound is potentially a lignocellulosic-based, next-generation biofuel. The detailed chemical structure of a stoichiometric low-pressure (25 Torr) flame was determined using flame-sampling molecular-beam mass spectrometry. A total of 55 species were identified and subsequently quantitative mole fraction profiles as function of distance from the burner surface were determined. In an independent effort, a detailed flame chemistry model for 2-methylbutanol was assembled based on recent knowledge gained from combustion chemistry studies for butanol isomers ([Sarathy et al. Combust. Flame 159 (6) (2012) 2028-2055]) and iso-pentanol (3-methylbutanol) [Sarathy et al. Combust. Flame 160 (12) (2013) 2712-2728]. Experimentally determined and modeled mole fraction profiles were compared to demonstrate the model's capabilities. Examples of individual mole fraction profiles are discussed together with the most significant fuel consumption pathways to highlight the combustion chemistry of 2-methylbutanol. Discrepancies between experimental and modeling results are used to suggest areas where improvement of the kinetic model would be needed. © 2014.

  16. Combustion chemistry of alcohols: Experimental and modeled structure of a premixed 2-methylbutanol flame

    KAUST Repository

    Lucassen, Arnas

    2014-06-14

    This paper presents a detailed investigation of 2-methylbutanol combustion chemistry in low-pressure premixed flames. This chemistry is of particular interest to study because this compound is potentially a lignocellulosic-based, next-generation biofuel. The detailed chemical structure of a stoichiometric low-pressure (25 Torr) flame was determined using flame-sampling molecular-beam mass spectrometry. A total of 55 species were identified and subsequently quantitative mole fraction profiles as function of distance from the burner surface were determined. In an independent effort, a detailed flame chemistry model for 2-methylbutanol was assembled based on recent knowledge gained from combustion chemistry studies for butanol isomers ([Sarathy et al. Combust. Flame 159 (6) (2012) 2028-2055]) and iso-pentanol (3-methylbutanol) [Sarathy et al. Combust. Flame 160 (12) (2013) 2712-2728]. Experimentally determined and modeled mole fraction profiles were compared to demonstrate the model\\'s capabilities. Examples of individual mole fraction profiles are discussed together with the most significant fuel consumption pathways to highlight the combustion chemistry of 2-methylbutanol. Discrepancies between experimental and modeling results are used to suggest areas where improvement of the kinetic model would be needed. © 2014.

  17. Experimental Demonstrations of Optical Neural Computers

    OpenAIRE

    Hsu, Ken; Brady, David; Psaltis, Demetri

    1988-01-01

    We describe two experiments in optical neural computing. In the first a closed optical feedback loop is used to implement auto-associative image recall. In the second a perceptron-like learning algorithm is implemented with photorefractive holography.

  18. Cyclopentane combustion chemistry. Part I: Mechanism development and computational kinetics

    KAUST Repository

    Rachidi, Mariam El

    2017-06-23

    Cycloalkanes are significant constituents of conventional fossil fuels, in which they are one of the main contributors to soot formation, but also significantly influence the ignition characteristics below ∼900K. This paper discusses the development of a detailed high- and low-temperature oxidation mechanism for cyclopentane, which is an important archetypical cycloalkane. The differences between cyclic and non-cyclic alkane chemistry, and thus the inapplicability of acyclic alkane analogies, required the detailed theoretical investigation of the kinetics of important cyclopentane oxidation reactions as part of the mechanism development. The cyclopentyl+O reaction was investigated at the UCCSD(T)-F12a/cc-pVTZ-F12//M06-2X/6-311++G(d,p) level of theory in a time-dependent master equation framework. Comparisons with analogous cyclohexane or non-cyclic alkane reactions are presented. Our study suggests that beyond accurate quantum chemistry the inclusion of pressure dependence and especially that of formally direct kinetics is crucial even at pressures relevant for practical application.

  19. Cyclopentane combustion chemistry. Part I: Mechanism development and computational kinetics

    KAUST Repository

    Rachidi, Mariam El; Mehl, Marco; Pitz, William J.; Mohamed, Samah; Sarathy, Mani

    2017-01-01

    Cycloalkanes are significant constituents of conventional fossil fuels, in which they are one of the main contributors to soot formation, but also significantly influence the ignition characteristics below ∼900K. This paper discusses the development of a detailed high- and low-temperature oxidation mechanism for cyclopentane, which is an important archetypical cycloalkane. The differences between cyclic and non-cyclic alkane chemistry, and thus the inapplicability of acyclic alkane analogies, required the detailed theoretical investigation of the kinetics of important cyclopentane oxidation reactions as part of the mechanism development. The cyclopentyl+O reaction was investigated at the UCCSD(T)-F12a/cc-pVTZ-F12//M06-2X/6-311++G(d,p) level of theory in a time-dependent master equation framework. Comparisons with analogous cyclohexane or non-cyclic alkane reactions are presented. Our study suggests that beyond accurate quantum chemistry the inclusion of pressure dependence and especially that of formally direct kinetics is crucial even at pressures relevant for practical application.

  20. Interactive computer modeling of combustion chemistry and coalescence-dispersion modeling of turbulent combustion

    Science.gov (United States)

    Pratt, D. T.

    1984-01-01

    An interactive computer code for simulation of a high-intensity turbulent combustor as a single point inhomogeneous stirred reactor was developed from an existing batch processing computer code CDPSR. The interactive CDPSR code was used as a guide for interpretation and direction of DOE-sponsored companion experiments utilizing Xenon tracer with optical laser diagnostic techniques to experimentally determine the appropriate mixing frequency, and for validation of CDPSR as a mixing-chemistry model for a laboratory jet-stirred reactor. The coalescence-dispersion model for finite rate mixing was incorporated into an existing interactive code AVCO-MARK I, to enable simulation of a combustor as a modular array of stirred flow and plug flow elements, each having a prescribed finite mixing frequency, or axial distribution of mixing frequency, as appropriate. Further increase the speed and reliability of the batch kinetics integrator code CREKID was increased by rewriting in vectorized form for execution on a vector or parallel processor, and by incorporating numerical techniques which enhance execution speed by permitting specification of a very low accuracy tolerance.

  1. Multi-level computational chemistry study on hydrogen recombination catalyst of off-gas treatment system

    International Nuclear Information System (INIS)

    Hatakeyama, Nozomu; Ise, Mariko; Inaba, Kenji

    2011-01-01

    In order to reveal the deactivation mechanism of the hydrogen recombination catalyst of off-gas treatment system, we investigate by using multi-level computational chemistry simulation methods. The recombiner apparatus is modeled by the numerical mesh system in the axial coordinates, and unsteady, advection and reaction rate equations are solved by using a finite difference method. The chemical reactions are formulated to represent adsorption-desorption of hydrogen and oxygen on Pt catalyst, and time developments of the coverage factors of Pt are solved numerically. The computational simulations successfully reproduce the very similar behaviors observed by experiments, such as increasing of the inversion rates of H 2 to H 2 O, the temperatures distributions along the flow direction, dependencies of experimental condition, and so on. Thus Pt poisoning is considered to cause the deactivation of the hydrogen recombination catalyst. To clarify the poisoning mechanism, the molecular level simulation is applied to the system of Pt on boehmite attacked by a cyclic siloxane which has been detected by experiments and considered as one of poisoning spices. The simulation shows ring-opening reaction of the cyclic siloxane on Pt, then attachment of two ends of the chain-like siloxane to Pt and boehmite, respectively, and that finally the recombination reaction is prevented. This may be the first study to find out the detailed dynamical mechanism of hydrogen recombination catalyst poisoning with cyclic siloxane. (author)

  2. Training Course of Experimental Chemistry in the Nuclear Fuel Cycle: Solid State and Solution Chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Ju hyeong; Park, Kwangheon; Kim, Tae hoon; Park, Hyoung gyu; Kim, Jisu [Kyunghee University, Yongin (Korea, Republic of); Song, Hyuk jin [Dongguk University, Gyeongju (Korea, Republic of); Lee, Chan ki; Kang, Do kyu; Jeong, Hyeon jun [UNIST, Ulsan (Korea, Republic of)

    2016-10-15

    In this experimental study program in Tohoku University, basic experiments were done by the participants. First one is the hydrogen reduction experiment of the mixture of UO{sub 2} and ZrO{sub 2}. Second one is to observe microscopic structure of solid solution of UO{sub 2} and ZrO{sub 2} using SEM/EDX and XRD system, simulated fuel debris. Third one is milking process of {sup 239}Np from {sup 243}Am by solvent extraction using Tri-n-Octylamine (TOA). Last one is solvent extraction in PUREX by the simulated mixed aqueous solution of U, {sup 85}Sr and {sup 239}Np which is represented minor actinide elements included in the spent nuclear fuel. Uranium is separated from aqueous phase to organic phase during solvent extraction procedure using TBP and dodecane. Also, neptunium can be extracted to organic phase as nitric acid concentration change. The extraction behavior of neptunium is different by oxidation state in aqueous phase. The behavior of neptunium is represented as a combined form of these oxidation states in experiment. Therefore, because the oxidation states of neptunium can be controlled by controlling the concentration of nitric acid, the extractability of neptunium can be controlled.

  3. Computational chemistry in pharmaceutical research: at the crossroads.

    Science.gov (United States)

    Bajorath, Jürgen

    2012-01-01

    Computational approaches are an integral part of pharmaceutical research. However, there are many of unsolved key questions that limit the scientific progress in the still evolving computational field and its impact on drug discovery. Importantly, a number of these questions are not new but date back many years. Hence, it might be difficult to conclusively answer them in the foreseeable future. Moreover, the computational field as a whole is characterized by a high degree of heterogeneity and so is, unfortunately, the quality of its scientific output. In light of this situation, it is proposed that changes in scientific standards and culture should be seriously considered now in order to lay a foundation for future progress in computational research.

  4. Computer-based, Jeopardy™-like game in general chemistry for engineering majors

    Science.gov (United States)

    Ling, S. S.; Saffre, F.; Kadadha, M.; Gater, D. L.; Isakovic, A. F.

    2013-03-01

    We report on the design of Jeopardy™-like computer game for enhancement of learning of general chemistry for engineering majors. While we examine several parameters of student achievement and attitude, our primary concern is addressing the motivation of students, which tends to be low in a traditionally run chemistry lectures. The effect of the game-playing is tested by comparing paper-based game quiz, which constitutes a control group, and computer-based game quiz, constituting a treatment group. Computer-based game quizzes are Java™-based applications that students run once a week in the second part of the last lecture of the week. Overall effectiveness of the semester-long program is measured through pretest-postest conceptual testing of general chemistry. The objective of this research is to determine to what extent this ``gamification'' of the course delivery and course evaluation processes may be beneficial to the undergraduates' learning of science in general, and chemistry in particular. We present data addressing gender-specific difference in performance, as well as background (pre-college) level of general science and chemistry preparation. We outline the plan how to extend such approach to general physics courses and to modern science driven electives, and we offer live, in-lectures examples of our computer gaming experience. We acknowledge support from Khalifa University, Abu Dhabi

  5. [Experimental and computation studies of polar solvation

    International Nuclear Information System (INIS)

    1990-01-01

    This report from the Pennsylvania State University contains seven sections: (1) radiative rate effects in solvatlvatochromic probes; (2) intramolecular charge transfer reactions; (3) Solvation dynamics in low temperature alcohols; (4) Ionic solvation dynamics; (5) solvation and proton-transfer dynamics in 7-azaindole; (6) computer simulations of solvation dynamics; (7) solvation in supercritical fluids. 20 refs., 11 figs

  6. Experimental comparison of two quantum computing architectures.

    Science.gov (United States)

    Linke, Norbert M; Maslov, Dmitri; Roetteler, Martin; Debnath, Shantanu; Figgatt, Caroline; Landsman, Kevin A; Wright, Kenneth; Monroe, Christopher

    2017-03-28

    We run a selection of algorithms on two state-of-the-art 5-qubit quantum computers that are based on different technology platforms. One is a publicly accessible superconducting transmon device (www. ibm.com/ibm-q) with limited connectivity, and the other is a fully connected trapped-ion system. Even though the two systems have different native quantum interactions, both can be programed in a way that is blind to the underlying hardware, thus allowing a comparison of identical quantum algorithms between different physical systems. We show that quantum algorithms and circuits that use more connectivity clearly benefit from a better-connected system of qubits. Although the quantum systems here are not yet large enough to eclipse classical computers, this experiment exposes critical factors of scaling quantum computers, such as qubit connectivity and gate expressivity. In addition, the results suggest that codesigning particular quantum applications with the hardware itself will be paramount in successfully using quantum computers in the future.

  7. Green Cloud Computing: An Experimental Validation

    International Nuclear Information System (INIS)

    Monteiro, Rogerio Castellar; Dantas, M A R; Rodriguez y Rodriguez, Martius Vicente

    2014-01-01

    Cloud configurations can be computational environment with interesting cost efficiency for several organizations sizes. However, the indiscriminate action of buying servers and network devices may not represent a correspondent performance number. In the academic and commercial literature, some researches highlight that these environments are idle for long periods. Therefore, energy management is an essential approach in any organization, because energy bills can causes remarkable negative impacts to these organizations in term of costs. In this paper, we present a research work that is characterized by an analysis of energy consumption in a private cloud computing environment, considering both computational resources and network devices. This study was motivated by a real case of a large organization. Therefore, the first part of the study we considered empirical experiments. In a second moment we used the GreenCloud simulator which was utilized to foresee some different configurations. The research reached a successful and differentiated goal in presenting key issues from computational resources and network, related to the energy consumption for real private cloud

  8. Experimental and computational study of thaumasite structure

    Energy Technology Data Exchange (ETDEWEB)

    Scholtzová, Eva, E-mail: Eva.Scholtzova@savba.sk [Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, 845 36 Bratislava (Slovakia); Kucková, Lenka; Kožíšek, Jozef [Department of Physical Chemistry, Institute of Physical Chemistry and Chemical Physics, Faculty of Chemical and Food Technology, Slovak University of Technology in Bratislava, Radlinského 9, 812 37 Bratislava (Slovakia); Pálková, Helena [Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, 845 36 Bratislava (Slovakia); Tunega, Daniel [Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, 845 36 Bratislava (Slovakia); Institute for Soil Science, University of Natural Resources and Life Sciences, Peter-Jordanstrasse 82, A-1190 Wien (Austria)

    2014-05-01

    The structure of thaumasite has been studied experimentally by means of a single crystal X-ray diffraction and FTIR methods, and theoretically using density functional theory (DFT) method. Very good agreement was achieved between calculated and experimental structural parameters. In addition, calculations offered the refinement of the positions of the hydrogen atoms. The detailed analysis of the hydrogen bonds existing in the thaumasite structure has been performed. Several types of hydrogen bonds have been classified. The water molecules coordinating Ca{sup 2+} cation act as proton donors in moderate O-H···O hydrogen bonds formed with CO₃⁻²and SO₄⁻² anions. The multiple O-H···O hydrogen bonds exist among water molecules themselves. Finally, relatively weak hydrogen bonds form water molecules with the OH groups from the coordination sphere of the Si(OH)₆⁻² anion. Further, calculated vibrational spectrum allowed complete assignment of all vibrational modes which are not available from the experimental spectrum that has a complex structure with overlapped bands, especially below 1500 cm⁻¹. Highlights: • The thaumasite structure was studied experimentally and using DFT method. • We used DFT method for the refinement of the positions of hydrogen atoms. • A detailed analysis of the hydrogen bonds was done. • A complete assignment of all bands to particular types of vibrations was done.

  9. Computational chemistry and cheminformatics: an essay on the future.

    Science.gov (United States)

    Glen, Robert Charles

    2012-01-01

    Computers have changed the way we do science. Surrounded by a sea of data and with phenomenal computing capacity, the methodology and approach to scientific problems is evolving into a partnership between experiment, theory and data analysis. Given the pace of change of the last twenty-five years, it seems folly to speculate on the future, but along with unpredictable leaps of progress there will be a continuous evolution of capability, which points to opportunities and improvements that will certainly appear as our discipline matures.

  10. Using computer simulations to improve concept formation in chemistry

    African Journals Online (AJOL)

    The goal of this research project was to investigate whether computer simulations used as a visually-supporting teaching strategy, can improve concept formation with regard to molecules and chemical bonding, as found in water. Both the qualitative and quantitative evaluation of responses supported the positive outcome ...

  11. Experimental Comparison of Two Quantum Computing Architectures

    Science.gov (United States)

    2017-03-28

    trap experiment on an independent quantum computer of identical size and comparable capability but with a different physical implementation at its core... locked laser. These optical controllers con- sist of an array of individual addressing beams and a coun- terpropagating global beam that illuminates...generally programmable. This allows identical quantum tasks or algorithms to be imple- mented on radically different technologies to inform further

  12. Application of computational chemistry methods to obtain thermodynamic data for hydrogen production from liquefied petroleum gas

    Directory of Open Access Journals (Sweden)

    J. A. Sousa

    2013-03-01

    Full Text Available The objective of this study was to estimate thermodynamic data, such as standard enthalpy, entropy and Gibbs free energy changes of reaction and, consequently, chemical equilibrium constants, for a reaction system describing the hydrogen production from Liquefied Petroleum Gas (LPG. The acquisition of those properties was made using computational chemistry methods and the results were compared with experimental data reported in the literature. The reaction system of steam reforming of LPG was reported as a set of seven independent reactions involving the chemical species n-C4H10, C3H8, C2H6, C2H4, CH4, CO2, CO, H2O, H2 and solid carbon. Six computational approaches were used: Density Functional Theory (DFT employing Becke's three parameter hybrid exchange functional, and the Lee-Yang-Parr correlation functional (B3LYP using the 6-31G++(d,p basis set and the composite methods CBS-QB3, Gaussian-1 (G1, Gaussian-2 (G2, Gaussian-3 (G3 and Gaussian-4 (G4. Mole fractions of the system components were also determined between 873.15 and 1173.15 K, at 1 atm and a feed with a stoichiometric amount of water. Results showed that the hybrid functional B3LYP/6-31G++(d,p, G3 and G4 theories were the most appropriated methods to predict the properties of interest. Gaussian-3 and Gaussian-4 theories are expected to be good thermodynamic data predictors and the known efficient prediction of vibrational frequencies by B3LYP is probably the source of the good agreement found in this study. This last methodology is of special interest since it presents low computational cost, which is important when more complex molecular systems are considered.

  13. Chemistry

    International Nuclear Information System (INIS)

    Ferris, L.M.

    1975-01-01

    The chemical research and development efforts related to the design and ultimate operation of molten-salt breeder reactor systems are concentrated on fuel- and coolant-salt chemistry, including the development of analytical methods for use in these systems. The chemistry of tellurium in fuel salt is being studied to help elucidate the role of this element in the intergranular cracking of Hastelloy N. Studies were continued of the effect of oxygen-containing species on the equilibrium between dissolved UF 3 and dissolved UF 4 , and, in some cases, between the dissolved uranium fluorides and graphite, and the UC 2 . Several aspects of coolant-salt chemistry are under investigation. Hydroxy and oxy compounds that could be formed in molten NaBF 4 are being synthesized and characterized. Studies of the chemistry of chromium (III) compounds in fluoroborate melts were continued as part of a systematic investigation of the corrosion of structural alloys by coolant salt. An in-line voltammetric method for determining U 4+ /U 3+ ratios in fuel salt was tested in a forced-convection loop over a six-month period. (LK)

  14. Drug repurposing: translational pharmacology, chemistry, computers and the clinic.

    Science.gov (United States)

    Issa, Naiem T; Byers, Stephen W; Dakshanamurthy, Sivanesan

    2013-01-01

    The process of discovering a pharmacological compound that elicits a desired clinical effect with minimal side effects is a challenge. Prior to the advent of high-performance computing and large-scale screening technologies, drug discovery was largely a serendipitous endeavor, as in the case of thalidomide for erythema nodosum leprosum or cancer drugs in general derived from flora located in far-reaching geographic locations. More recently, de novo drug discovery has become a more rationalized process where drug-target-effect hypotheses are formulated on the basis of already known compounds/protein targets and their structures. Although this approach is hypothesis-driven, the actual success has been very low, contributing to the soaring costs of research and development as well as the diminished pharmaceutical pipeline in the United States. In this review, we discuss the evolution in computational pharmacology as the next generation of successful drug discovery and implementation in the clinic where high-performance computing (HPC) is used to generate and validate drug-target-effect hypotheses completely in silico. The use of HPC would decrease development time and errors while increasing productivity prior to in vitro, animal and human testing. We highlight approaches in chemoinformatics, bioinformatics as well as network biopharmacology to illustrate potential avenues from which to design clinically efficacious drugs. We further discuss the implications of combining these approaches into an integrative methodology for high-accuracy computational predictions within the context of drug repositioning for the efficient streamlining of currently approved drugs back into clinical trials for possible new indications.

  15. The use of computers for chemistry and corrosion monitoring in the nuclear power industry

    International Nuclear Information System (INIS)

    Eber, K.

    1986-01-01

    Corrosion of steam generators in the nuclear power industry has caused increasingly expensive maintenance work during refueling outages. To assist in the control and monitoring of this problem, Northeast Utilities has developed computer programs for tracking steam generator water chemistry and steam generator eddy current inspection data. These programs have allowed detailed analytical studies to be performed which would have been extremely difficult without the use of computers. The paper discusses the capabilities and uses of a chemistry data management system. An example analysis of steam generator chemistry during plant startup is presented. The corrosion monitoring capabilities of several eddy current data analysis programs are also discussed. It is demonstrated how these programs allow a detailed analysis of the effects of a chemical cleaning operation to remove sludge from the steam generators. Applications of these analytical methods to other industries is also discussed

  16. Computers in experimental nuclear power facilities

    International Nuclear Information System (INIS)

    Jukl, M.

    1982-01-01

    The CIS 3000 information system is described used for monitoring the operating modes of large technological equipment. The CIS system consists of two ADT computers, an external drum store an analog input side, a bivalent input side, 4 control consoles with monitors and acoustic signalling, a print-out area with typewriters and punching machines and linear recorders. Various applications are described of the installed CIS configuration as is the general-purpose program for processing measured values into a protocol. The program operates in the conversational mode. Different processing variants are shown on the display monitor. (M.D.)

  17. A Computer Algebra Approach to Solving Chemical Equilibria in General Chemistry

    Science.gov (United States)

    Kalainoff, Melinda; Lachance, Russ; Riegner, Dawn; Biaglow, Andrew

    2012-01-01

    In this article, we report on a semester-long study of the incorporation into our general chemistry course, of advanced algebraic and computer algebra techniques for solving chemical equilibrium problems. The method presented here is an alternative to the commonly used concentration table method for describing chemical equilibria in general…

  18. A Compilation of Postgraduate Theses Written in Turkey on Computer Assisted Instruction in Chemistry Education

    Science.gov (United States)

    Bozdogan, Aykut Emre; Demirbas, Murat

    2014-01-01

    The purpose of the study conducted is to present in-depth information about the postgraduate theses written within the context of Computer Assisted Instruction in Chemistry Education in Turkey. The theses collected in National Thesis Centre of Turkish Council of Higher Education were examined. As a result of an examination, it was found that about…

  19. Factors Affecting Energy Barriers for Pyramidal Inversion in Amines and Phosphines: A Computational Chemistry Lab Exercise

    Science.gov (United States)

    Montgomery, Craig D.

    2013-01-01

    An undergraduate exercise in computational chemistry that investigates the energy barrier for pyramidal inversion of amines and phosphines is presented. Semiempirical calculations (PM3) of the ground-state and transition-state energies for NR[superscript 1]R[superscript 2]R[superscript 3] and PR[superscript 1]R[superscript 2]R[superscript 3] allow…

  20. Exploring Interactive and Dynamic Simulations Using a Computer Algebra System in an Advanced Placement Chemistry Course

    Science.gov (United States)

    Matsumoto, Paul S.

    2014-01-01

    The article describes the use of Mathematica, a computer algebra system (CAS), in a high school chemistry course. Mathematica was used to generate a graph, where a slider controls the value of parameter(s) in the equation; thus, students can visualize the effect of the parameter(s) on the behavior of the system. Also, Mathematica can show the…

  1. Computational Modeling of the Optical Rotation of Amino Acids: An "in Silico" Experiment for Physical Chemistry

    Science.gov (United States)

    Simpson, Scott; Autschbach, Jochen; Zurek, Eva

    2013-01-01

    A computational experiment that investigates the optical activity of the amino acid valine has been developed for an upper-level undergraduate physical chemistry laboratory course. Hybrid density functional theory calculations were carried out for valine to confirm the rule that adding a strong acid to a solution of an amino acid in the l…

  2. Column chromatography with almecega resin: a project for experimental organic chemistry

    International Nuclear Information System (INIS)

    Vieira Junior, Gerardo Magela; Carvalho, Adonias Almeida; Gonzaga, Wellington de Abreu; Chaves, Mariana H.

    2007-01-01

    The use of natural products to demonstrate the silica gel column chromatography technique is proposed in the present article. It describes the separation of the triterpenes α- and β-amirin from the diol breine and maniladiol, obtained from almecega resin (Protium heptaphyllum March.). The experiment uses an accessible material, was accomplished in 4 h, and can be applied with success an the experimental course of organic chemistry for undergraduate students. (author)

  3. The experimental modification of a computer software package for ...

    African Journals Online (AJOL)

    The experimental modification of a computer software package for graphing algebraic functions. ... No Abstract Available South African Journal of Education Vol.25(2) 2005: 61-68. Full Text: EMAIL FREE FULL TEXT EMAIL FREE FULL TEXT

  4. Chemistry, physics and time: the computer modelling of glassmaking.

    Science.gov (United States)

    Martlew, David

    2003-01-01

    A decade or so ago the remains of an early flat glass furnace were discovered in St Helens. Continuous glass production only became feasible after the Siemens Brothers demonstrated their continuous tank furnace at Dresden in 1870. One manufacturer of flat glass enthusiastically adopted the new technology and secretly explored many variations on this theme during the next fifteen years. Study of the surviving furnace remains using today's computer simulation techniques showed how, in 1887, that technology was adapted to the special demands of window glass making. Heterogeneous chemical reactions at high temperatures are required to convert the mixture of granular raw materials into the homogeneous glass needed for windows. Kinetics (and therefore the economics) of glassmaking is dominated by heat transfer and chemical diffusion as refractory grains are converted to highly viscous molten glass. Removal of gas bubbles in a sufficiently short period of time is vital for profitability, but the glassmaker must achieve this in a reaction vessel which is itself being dissolved by the molten glass. Design and operational studies of today's continuous tank furnaces need to take account of these factors, and good use is made of computer simulation techniques to shed light on the way furnaces behave and how improvements may be made. This paper seeks to show how those same techniques can be used to understand how the early Siemens continuous tank furnaces were designed and operated, and how the Victorian entrepreneurs succeeded in managing the thorny problems of what was, in effect, a vulnerable high temperature continuous chemical reactor.

  5. Computational and experimental methods for enclosed natural convection

    International Nuclear Information System (INIS)

    Larson, D.W.; Gartling, D.K.; Schimmel, W.P. Jr.

    1977-10-01

    Two computational procedures and one optical experimental procedure for studying enclosed natural convection are described. The finite-difference and finite-element numerical methods are developed and several sample problems are solved. Results obtained from the two computational approaches are compared. A temperature-visualization scheme using laser holographic interferometry is described, and results from this experimental procedure are compared with results from both numerical methods

  6. Students' Hands-on Experimental Work vs Lecture Demonstration in Teaching Elementary School Chemistry.

    Science.gov (United States)

    Logar, Ana; Ferk-Savec, Vesna

    2011-12-01

    Science educators have suggested many benefits that accrue from engaging students in experimental activities, therefore, experimental work has a long and distinctive role in chemistry curriculum since. The presented empirical study focuses on the valuation of effectiveness of different forms of experimental work - students' hands-on experimental work vs teacher's lecture demonstration - from the viewpoint of the quality of content knowledge acquisition and knowledge retention in teaching primary school chemistry. 106 primary school students (age 14-15 years) participated in the study. The data was collected via pre- and post- test protocol and two delayed post tests. Additionally 16 students selected from the sample were interviewed. The results indicate that students' content knowledge gained through teacher's demonstration of experiment is better and better knowledge retention takes place in comparison to students' knowledge gained through students' hands-on experimental work. However, most of the inteviewed students stated that they prefered conducting of experiments by themselves in comparison to observation of teacher's demonstration.

  7. Chemistry

    International Nuclear Information System (INIS)

    Ferris, L.M.

    1976-01-01

    Research progress is reported in programs on fuel-salt chemistry, properties of compounds in the Li--Te system, Te spectroscopy UF 4 --H equilibria, porous electrode studies of molten salts, fuel salt-coolant salt reactions, thermodynamic properties of transition-metal fluorides, and properties of sodium fluoroborate. Developmental work on analytical methods is summarized including in-line analysis of molten MSBR fuel, analysis of coolant-salts for tritium, analysis of molten LiF--BeF 2 --ThF 4 for Fe and analysis of LiF--BeF--ThF 4 for Te

  8. Photocatalytic water splitting with acridine dyes: Guidelines from computational chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Xiaojun [Department of Chemistry, Technical University of Munich, D-85747 Garching (Germany); Key Laboratory of Luminescence and Optical Information, Ministry of Education, Institute of Optoelectronic Technology, Beijing Jiaotong University, Beijing 100044 (China); Karsili, Tolga N.V. [Department of Chemistry, Technical University of Munich, D-85747 Garching (Germany); Sobolewski, Andrzej L. [Institute of Physics, Polish Academy of Sciences, PL-02668 Warsaw (Poland); Domcke, Wolfgang, E-mail: domcke@ch.tum.de [Department of Chemistry, Technical University of Munich, D-85747 Garching (Germany)

    2016-01-13

    Highlights: • Photoexcited acridine dyes are able to abstract a hydrogen atom from water. • Photodetachment of the hydrogen atom from the radicals regenerates the catalyzer. • The reaction mechanisms were characterized with ab initio electronic-structure calculations. • The chromophores and radicals absorb within the range of the solar spectrum. - Abstract: The photocatalytic splitting of water into H{sup ·} and OH{sup ·} radicals in hydrogen-bonded chromophore-water complexes has been explored with computational methods for the chromophores acridine orange (AO) and benzacridine (BA). These dyes are strong absorbers within the range of the solar spectrum. It is shown that low-lying charge-transfer excited states exist in the hydrogen-bonded AO−H{sub 2}O and BA−H{sub 2}O complexes which drive the transfer of a proton from water to the chromophore, which results in AOH{sup ·}−OH{sup ·} or BAH{sup ·}−OH{sup ·} biradicals. The AOH{sup ·} and BAH{sup ·} radicals possess bright ππ{sup ∗} excited states with vertical excitation energies near 3.0 eV which are predissociated by a low-lying repulsive πσ{sup ∗} state. The conical intersections of the πσ{sup ∗} state with the ππ{sup ∗} excited states and the ground state provide a mechanism for the photodetachment of the H-atom by a second photon. Our results indicate that AO and BA are promising chromophores for water splitting with visible light.

  9. The use of computer-aided learning in chemistry laboratory instruction

    Science.gov (United States)

    Allred, Brian Robert Tracy

    This research involves developing and implementing computer software for chemistry laboratory instruction. The specific goal is to design the software and investigate whether it can be used to introduce concepts and laboratory procedures without a lecture format. This would allow students to conduct an experiment even though they may not have been introduced to the chemical concept in their lecture course. This would also allow for another type of interaction for those students who respond more positively to a visual approach to instruction. The first module developed was devoted to using computer software to help introduce students to the concepts related to thin-layer chromatography and setting up and running an experiment. This was achieved through the use of digitized pictures and digitized video clips along with written information. A review quiz was used to help reinforce the learned information. The second module was devoted to the concept of the "dry lab". This module presented students with relevant information regarding the chemical concepts and then showed them the outcome of mixing solutions. By these observations, they were to determine the composition of unknown solutions based on provided descriptions and comparison with their written observations. The third piece of the software designed was a computer game. This program followed the first two modules in providing information the students were to learn. The difference here, though, was incorporating a game scenario for students to use to help reinforce the learning. Students were then assessed to see how much information they retained after playing the game. In each of the three cases, a control group exposed to the traditional lecture format was used. Their results were compared to the experimental group using the computer modules. Based upon the findings, it can be concluded that using technology to aid in the instructional process is definitely of benefit and students were more successful in

  10. Development of the experimental evaluation method for crevice chemistry in steam generators

    Energy Technology Data Exchange (ETDEWEB)

    Rhee, In Hyoung [Soonchunghyang Univ., Cheonan (Korea); Hwang, Il Soon; Lee, Na Young; Kim, Ji Hyun; Lim, Jung Yeon; Bahn, Chi Bum; Oh, Young Jin; Han, Byung Chan; Oh, Si Hyoung [Seoul National Univ., Seoul (Korea)

    2001-04-01

    Steam generator tube degradation problems is very sensitive to water chemistry. But even if the secondary water chemistry is well controlled, it is needed. Tubesheet crevice has three boiling regimes with depth: liquid penetration and discharge(or wet) region, liquid drop scattering(or dry and wet) region, and dryout region. This results showed a good agreement with earlier works. High temperature, high pressure tubesheet crevice simulation system was constructed. As {delta}T increased, the temperature gradient in crevice and time constant for concentration increased. When the experimental results were compared with MULTEQ calculation results, a similar behavior was shown, packed crevice have longer time constant for Na concentration and showed heavier concentration that open crevice. The verification experiment for Molar Ratio Control and advanced Molar Ration Control test were conducted. To check the applicability of boric acid as pH neutralizer another experiment was conducted. 40 refs., 102 figs., 3 tabs. (Author)

  11. Benchmarking Experimental and Computational Thermochemical Data: A Case Study of the Butane Conformers.

    Science.gov (United States)

    Barna, Dóra; Nagy, Balázs; Csontos, József; Császár, Attila G; Tasi, Gyula

    2012-02-14

    Due to its crucial importance, numerous studies have been conducted to determine the enthalpy difference between the conformers of butane. However, it is shown here that the most reliable experimental values are biased due to the statistical model utilized during the evaluation of the raw experimental data. In this study, using the appropriate statistical model, both the experimental expectation values and the associated uncertainties are revised. For the 133-196 and 223-297 K temperature ranges, 668 ± 20 and 653 ± 125 cal mol(-1), respectively, are recommended as reference values. Furthermore, to show that present-day quantum chemistry is a favorable alternative to experimental techniques in the determination of enthalpy differences of conformers, a focal-point analysis, based on coupled-cluster electronic structure computations, has been performed that included contributions of up to perturbative quadruple excitations as well as small correction terms beyond the Born-Oppenheimer and nonrelativistic approximations. For the 133-196 and 223-297 K temperature ranges, in exceptional agreement with the corresponding revised experimental data, our computations yielded 668 ± 3 and 650 ± 6 cal mol(-1), respectively. The most reliable enthalpy difference values for 0 and 298.15 K are also provided by the computational approach, 680.9 ± 2.5 and 647.4 ± 7.0 cal mol(-1), respectively.

  12. Very high temperature chemistry: Science justification for containerless experimentation in space

    Science.gov (United States)

    Hofmeister, William H.; Nordine, Paul

    1990-01-01

    A summary is presented of the justification for application of containerless processing in space to high temperature science. Low earth orbit offers a gravitational environment that allows samples to be positioned in an experimental apparatus by very small forces. Well controlled experiments become possible on reactive materials at high temperatures in a reasonably quiescent state and without container contamination. This provides an opportunity to advance the science of high temperature chemistry that can only be realized with a commitment by NASA to provide advanced facilities for in-space containerless study of materials at very high temperature.

  13. User's guide for vectorized code EQUIL for calculating equilibrium chemistry on Control Data STAR-100 computer

    Science.gov (United States)

    Kumar, A.; Graves, R. A., Jr.; Weilmuenster, K. J.

    1980-01-01

    A vectorized code, EQUIL, was developed for calculating the equilibrium chemistry of a reacting gas mixture on the Control Data STAR-100 computer. The code provides species mole fractions, mass fractions, and thermodynamic and transport properties of the mixture for given temperature, pressure, and elemental mass fractions. The code is set up for the electrons H, He, C, O, N system of elements. In all, 24 chemical species are included.

  14. Experimental high energy physics and modern computer architectures

    International Nuclear Information System (INIS)

    Hoek, J.

    1988-06-01

    The paper examines how experimental High Energy Physics can use modern computer architectures efficiently. In this connection parallel and vector architectures are investigated, and the types available at the moment for general use are discussed. A separate section briefly describes some architectures that are either a combination of both, or exemplify other architectures. In an appendix some directions in which computing seems to be developing in the USA are mentioned. (author)

  15. Nanoinformatics: an emerging area of information technology at the intersection of bioinformatics, computational chemistry and nanobiotechnology

    Directory of Open Access Journals (Sweden)

    Fernando González-Nilo

    2011-01-01

    Full Text Available After the progress made during the genomics era, bioinformatics was tasked with supporting the flow of information generated by nanobiotechnology efforts. This challenge requires adapting classical bioinformatic and computational chemistry tools to store, standardize, analyze, and visualize nanobiotechnological information. Thus, old and new bioinformatic and computational chemistry tools have been merged into a new sub-discipline: nanoinformatics. This review takes a second look at the development of this new and exciting area as seen from the perspective of the evolution of nanobiotechnology applied to the life sciences. The knowledge obtained at the nano-scale level implies answers to new questions and the development of new concepts in different fields. The rapid convergence of technologies around nanobiotechnologies has spun off collaborative networks and web platforms created for sharing and discussing the knowledge generated in nanobiotechnology. The implementation of new database schemes suitable for storage, processing and integrating physical, chemical, and biological properties of nanoparticles will be a key element in achieving the promises in this convergent field. In this work, we will review some applications of nanobiotechnology to life sciences in generating new requirements for diverse scientific fields, such as bioinformatics and computational chemistry.

  16. Development of tight-binding, chemical-reaction-dynamics simulator for combinatorial computational chemistry

    International Nuclear Information System (INIS)

    Kubo, Momoji; Ando, Minako; Sakahara, Satoshi; Jung, Changho; Seki, Kotaro; Kusagaya, Tomonori; Endou, Akira; Takami, Seiichi; Imamura, Akira; Miyamoto, Akira

    2004-01-01

    Recently, we have proposed a new concept called 'combinatorial computational chemistry' to realize a theoretical, high-throughput screening of catalysts and materials. We have already applied our combinatorial, computational-chemistry approach, mainly based on static first-principles calculations, to various catalysts and materials systems and its applicability to the catalysts and materials design was strongly confirmed. In order to realize more effective and efficient combinatorial, computational-chemistry screening, a high-speed, chemical-reaction-dynamics simulator based on quantum-chemical, molecular-dynamics method is essential. However, to the best of our knowledge, there is no chemical-reaction-dynamics simulator, which has an enough high-speed ability to perform a high-throughput screening. In the present study, we have succeeded in the development of a chemical-reaction-dynamics simulator based on our original, tight-binding, quantum-chemical, molecular-dynamics method, which is more than 5000 times faster than the regular first-principles, molecular-dynamics method. Moreover, its applicability and effectiveness to the atomistic clarification of the methanol-synthesis dynamics at reaction temperature were demonstrated

  17. An approach to quality and performance control in a computer-assisted clinical chemistry laboratory.

    Science.gov (United States)

    Undrill, P E; Frazer, S C

    1979-01-01

    A locally developed, computer-based clinical chemistry laboratory system has been in operation since 1970. This utilises a Digital Equipment Co Ltd PDP 12 and an interconnected PDP 8/F computer. Details are presented of the performance and quality control techniques incorporated into the system. Laboratory performance is assessed through analysis of results from fixed-level control sera as well as from cumulative sum methods. At a simple level the presentation may be considered purely indicative, while at a more sophisticated level statistical concepts have been introduced to aid the laboratory controller in decision-making processes. PMID:438340

  18. Routine operation of an Elliott 903 computer in a clinical chemistry laboratory

    Science.gov (United States)

    Whitby, L. G.; Simpson, D.

    1973-01-01

    Experience gained in the last four years concerning the capabilities and limitations of an 8K Elliott 903 (18-bit word) computer with magnetic tape backing store in the routine operation of a clinical chemistry laboratory is described. Designed as a total system, routine operation has latterly had to be confined to data acquisition and process control functions, due primarily to limitations imposed by the choice of hardware early in the project. In this final report of a partially successful experiment the opportunity is taken to review mistakes made, especially at the start of the project, to warn potential computer users of pitfalls to be avoided. PMID:4580240

  19. 1st International Conference on Computational and Experimental Biomedical Sciences

    CERN Document Server

    Jorge, RM

    2015-01-01

    This book contains the full papers presented at ICCEBS 2013 – the 1st International Conference on Computational and Experimental Biomedical Sciences, which was organized in Azores, in October 2013. The included papers present and discuss new trends in those fields, using several methods and techniques, including active shape models, constitutive models, isogeometric elements, genetic algorithms, level sets, material models, neural networks, optimization, and the finite element method, in order to address more efficiently different and timely applications involving biofluids, computer simulation, computational biomechanics, image based diagnosis, image processing and analysis, image segmentation, image registration, scaffolds, simulation, and surgical planning. The main audience for this book consists of researchers, Ph.D students, and graduate students with multidisciplinary interests related to the areas of artificial intelligence, bioengineering, biology, biomechanics, computational fluid dynamics, comput...

  20. Introduction to Computational Chemistry: Teaching Hu¨ckel Molecular Orbital Theory Using an Excel Workbook for Matrix Diagonalization

    Science.gov (United States)

    Litofsky, Joshua; Viswanathan, Rama

    2015-01-01

    Matrix diagonalization, the key technique at the heart of modern computational chemistry for the numerical solution of the Schrödinger equation, can be easily introduced in the physical chemistry curriculum in a pedagogical context using simple Hückel molecular orbital theory for p bonding in molecules. We present details and results of…

  1. Reaction of formaldehyde at the ortho- and para-positions of phenol: exploration of mechanisms using computational chemistry.

    Science.gov (United States)

    Anthony H. Conner; Melissa S. Reeves

    2001-01-01

    Computational chemistry methods can be used to explore the theoretical chemistry behind reactive systems, to compare the relative chemical reactivity of different systems, and, by extension, to predict the reactivity of new systems. Ongoing research has focused on the reactivity of a wide variety of phenolic compounds with formaldehyde using semi-empirical and ab...

  2. AN APPLICATION OF THE LOGISTIC REGRESSION MODEL IN THE EXPERIMENTAL PHYSICAL CHEMISTRY

    Directory of Open Access Journals (Sweden)

    Elpidio Corral-López

    2015-06-01

    Full Text Available The calculation of intensive properties molar volumes of ethanol-water mixtures by experimental densities and tangent method in the Physical Chemistry Laboratory presents the problem of making manually the molar volume curve versus mole fraction and the trace of the tangent line trace. The advantage of using a statistical model the Logistic Regression on a Texas VOYAGE graphing calculator allowed trace the curve and the tangents in situ, and also evaluate the students work during the experimental session. The error percentage between the molar volumes calculated using literature data and those obtained with statistical method is minimal, which validates the model. It is advantageous use the calculator with this application as a teaching support tool, reducing the evaluation time of 3 weeks to 3 hours.

  3. Contribution of computer science to the evaluation of experimental data

    International Nuclear Information System (INIS)

    Steuerwald, J.

    1978-11-01

    The GALE data acquisition system and EDDAR data processing system, used at Max-Planck-Institut fuer Plasmaphysik, serve to illustrate some of the various ways in which computer science plays a major role in developing the evaluation of experimental data. (orig.) [de

  4. The quark gluon plasma: Lattice computations put to experimental test

    Indian Academy of Sciences (India)

    I describe how lattice computations are being used to extract experimentally relevant features of the quark gluon plasma. I deal specifically with relaxation times, photon emissivity, strangeness yields, event-by-event fluctuations of conserved quantities and hydrodynamic flow. Finally I give evidence that the plasma is rather ...

  5. Research and Teaching: Computational Methods in General Chemistry--Perceptions of Programming, Prior Experience, and Student Outcomes

    Science.gov (United States)

    Wheeler, Lindsay B.; Chiu, Jennie L.; Grisham, Charles M.

    2016-01-01

    This article explores how integrating computational tools into a general chemistry laboratory course can influence student perceptions of programming and investigates relationships among student perceptions, prior experience, and student outcomes.

  6. Experimental demonstration of deterministic one-way quantum computing on a NMR quantum computer

    OpenAIRE

    Ju, Chenyong; Zhu, Jing; Peng, Xinhua; Chong, Bo; Zhou, Xianyi; Du, Jiangfeng

    2008-01-01

    One-way quantum computing is an important and novel approach to quantum computation. By exploiting the existing particle-particle interactions, we report the first experimental realization of the complete process of deterministic one-way quantum Deutsch-Josza algorithm in NMR, including graph state preparation, single-qubit measurements and feed-forward corrections. The findings in our experiment may shed light on the future scalable one-way quantum computation.

  7. 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.

  8. Experimental and modelling studies of the near-field chemistry for Nirex repository concepts

    International Nuclear Information System (INIS)

    Atkinson, A.; Ewart, F.T.; Pugh, S.Y.R.; Rees, J.H.; Sharland, S.M.; Tasker, P.W.; Wilkins, J.D.

    1988-02-01

    A research programme is described which is designed to investigate the chemical conditions in the near field of a concrete based repository and the behaviour of the radiologically important nuclides under these conditions. The chemical conditions are determined by the corrosion of the iron components of the repository and by the soluble components of the concrete. Both of these have been investigated experimentally and models developed which have been validated by further experiment. The effect of these reactions on the repository pH and Eh, and how these develop in time and space have been modelled using a coupled chemical equilibrium and transport code. The solubility of the important nuclides are being studied experimentally under these conditions, and under sensible variations. These data have been used to refine the thermodynamic data base used for the geochemical code PHREEQE. The sorption behaviour of plutonium and americium, under the same conditions, have been studied; the sorption coefficients were found to be large and independent of the concrete formulation, particle size and solid liquid ratio. Recent experimental results from sorption/exchange experiments with lead and 14-carbon are also reported. The programme has also investigated experimentally the possible perturbation of the repository chemistry by microbial action and by natural and added organic material. A final set of experiments combine all the repository components and the waste in a long term equilibration experiment. (author)

  9. Optimizing qubit resources for quantum chemistry simulations in second quantization on a quantum computer

    International Nuclear Information System (INIS)

    Moll, Nikolaj; Fuhrer, Andreas; Staar, Peter; Tavernelli, Ivano

    2016-01-01

    Quantum chemistry simulations on a quantum computer suffer from the overhead needed for encoding the Fermionic problem in a system of qubits. By exploiting the block diagonality of a Fermionic Hamiltonian, we show that the number of required qubits can be reduced while the number of terms in the Hamiltonian will increase. All operations for this reduction can be performed in operator space. The scheme is conceived as a pre-computational step that would be performed prior to the actual quantum simulation. We apply this scheme to reduce the number of qubits necessary to simulate both the Hamiltonian of the two-site Fermi–Hubbard model and the hydrogen molecule. Both quantum systems can then be simulated with a two-qubit quantum computer. Despite the increase in the number of Hamiltonian terms, the scheme still remains a useful tool to reduce the dimensionality of specific quantum systems for quantum simulators with a limited number of resources. (paper)

  10. Computer simulations and the changing face of scientific experimentation

    CERN Document Server

    Duran, Juan M

    2013-01-01

    Computer simulations have become a central tool for scientific practice. Their use has replaced, in many cases, standard experimental procedures. This goes without mentioning cases where the target system is empirical but there are no techniques for direct manipulation of the system, such as astronomical observation. To these cases, computer simulations have proved to be of central importance. The question about their use and implementation, therefore, is not only a technical one but represents a challenge for the humanities as well. In this volume, scientists, historians, and philosophers joi

  11. Revisiting dibenzothiophene thermochemical data: Experimental and computational studies

    International Nuclear Information System (INIS)

    Freitas, Vera L.S.; Gomes, Jose R.B.; Ribeiro da Silva, Maria D.M.C.

    2009-01-01

    Thermochemical data of dibenzothiophene were studied in the present work by experimental techniques and computational calculations. The standard (p 0 =0.1MPa) molar enthalpy of formation, at T = 298.15 K, in the gaseous phase, was determined from the enthalpy of combustion and sublimation, obtained by rotating bomb calorimetry in oxygen, and by Calvet microcalorimetry, respectively. This value was compared with estimated data from G3(MP2)//B3LYP computations and also with the other results available in the literature.

  12. Linking soil chemistry, treeline shifts and climate change: scenario modeling using an experimental approach

    Science.gov (United States)

    Mavris, Christian; Furrer, Gerhard; Anderson, Susanne; Blum, Alex; Wells, Aaron; Dahms, Dennis; Egli, Markus

    2014-05-01

    Climate change and global warming have a strong influence on the landscape development. As cold areas become warmer, both flora and fauna must adapt to new conditions (a). It is widely accepted that climate changes deeply influence the treeline shifts. In addition to that, wildfires, plant diseases and insect infestation (i.e. mountain pine beetle) can promote a selective replacement of plants, inhibiting some and favoring others, thus modifying the ecosystem in diverse ways. There is little knowledge on the behavior of soil chemistry when such changes occur. Will elemental availability become a crucial factor as a function of climate changes? The Sinks Canyon and Stough Basin - SE flank of the Wind River Range, Wyoming, USA - offer an ideal case study. Conceptually, the areas were divided into three main subsets: tundra, forest and a subarid environment. All soils were developed on granitoid moraines (b, c). From each subset, a liquid topsoil extract was produced and mixed with the solid subsoil samples in batch reactors at 50 °C. The batch experiments were carried out over 1800 h, and the progress of the dissolution was regularly monitored by analyzing liquid aliquots using IC and ICP-OES. The nutrients were mostly released within the first hours of the experiment. Silicon and Al were continuously released into the solution, while some alkali elements - i.e. Na - showed a more complex trend. Organic acids (acetic, citric) and other ligands produced during biodegradation played an active role in mineral dissolution and nutrient release. The mineral colloids detected in the extract (X-ray diffraction) can significantly control surface reactions (adsorption/desorption) and contributed to specific cationic concentrations. The experimental set up was then compared to a computed dissolution model using SerialSTEADYQL software (d, e). Decoding the mechanisms driving mineral weathering is the key to understand the main geochemical aspects of adaptation during climate

  13. Experimental study on iodine chemistry (EXSI) - Containment experiments with methyl iodide

    Energy Technology Data Exchange (ETDEWEB)

    Holm, J.; Glaenneskog, H.; Ekberg, C. (Chalmers Univ. of Technology (Sweden)); Kaerkelae, T.; Auvinen, A. (VTT Technical Research Centre of Finland (Finland))

    2010-05-15

    An experimental study on radiolytic decomposition of methyl iodide was conducted in co-operation between VTT and Chalmers University of Technology as a part of the NKS-R programs. The behaviour of iodine during a severe accident has been studied in several experimental programs, ranging from the large-scale PHEBUS FP tests and intermediate-scale ThAI tests to numerous separate effect studies. In year 2008 the NROI project, a Nordic collaboration studying iodine chemistry in the containment was started. During 2009, oxidation of iodine, especially organic iodine, was studied within the NROI project. The chemistry of organic iodine in the gas phase is still one of the greatest remaining uncertainties concerning iodine behaviour during a severe accident. During the first year of the NROI project the oxidation of elemental iodine, I2, with ozone and UV-light was investigated. In this study organic iodide, in this case methyl iodide, was investigated in similar conditions as in the NROI-1 project. The experimental facility applied in this study is based on the sampling system built at VTT for the ISTP project CHIP conducted by IRSN. The experimental facility and the measuring technology are sophisticated and unique in the area of nuclear research as well as in the field of aerosol science. Experimental results showed that the methyl iodide concentration in the facility was reduced with increasing temperature and increasing UVC intensity. Similar behaviour occurred when ozone was present in the system. Formed organic gas species during the decomposition of methyl iodide was mainly formaldehyde and methanol. Instant and extensive particle formation occurred when methyl iodide was transported through a UVC radiation field and/or when ozone was present. The size of the formed primary particles was about 10 nm and the size of secondary particles was between 50-150 nm. From the SEM-EDX analyses of the particles, the conclusion was drawn that these were some kind of iodine

  14. Experimental study on iodine chemistry (EXSI) - Containment experiments with methyl iodide

    International Nuclear Information System (INIS)

    Holm, J.; Glaenneskog, H.; Ekberg, C.; Kaerkelae, T.; Auvinen, A.

    2010-05-01

    An experimental study on radiolytic decomposition of methyl iodide was conducted in co-operation between VTT and Chalmers University of Technology as a part of the NKS-R programs. The behaviour of iodine during a severe accident has been studied in several experimental programs, ranging from the large-scale PHEBUS FP tests and intermediate-scale ThAI tests to numerous separate effect studies. In year 2008 the NROI project, a Nordic collaboration studying iodine chemistry in the containment was started. During 2009, oxidation of iodine, especially organic iodine, was studied within the NROI project. The chemistry of organic iodine in the gas phase is still one of the greatest remaining uncertainties concerning iodine behaviour during a severe accident. During the first year of the NROI project the oxidation of elemental iodine, I2, with ozone and UV-light was investigated. In this study organic iodide, in this case methyl iodide, was investigated in similar conditions as in the NROI-1 project. The experimental facility applied in this study is based on the sampling system built at VTT for the ISTP project CHIP conducted by IRSN. The experimental facility and the measuring technology are sophisticated and unique in the area of nuclear research as well as in the field of aerosol science. Experimental results showed that the methyl iodide concentration in the facility was reduced with increasing temperature and increasing UVC intensity. Similar behaviour occurred when ozone was present in the system. Formed organic gas species during the decomposition of methyl iodide was mainly formaldehyde and methanol. Instant and extensive particle formation occurred when methyl iodide was transported through a UVC radiation field and/or when ozone was present. The size of the formed primary particles was about 10 nm and the size of secondary particles was between 50-150 nm. From the SEM-EDX analyses of the particles, the conclusion was drawn that these were some kind of iodine

  15. High pressure in solid state chemistry: Combined experimental and modeling approaches for assessing and predicting properties

    Science.gov (United States)

    Etourneau, Jean; Matar, Samir F.

    2018-06-01

    The thermodynamic pressure parameter has been thoroughly used with mastership by Gérard Demazeau throughout his rich career in solid state chemistry and materials sciences and more recently in biosciences. After a review of such works, focus is made in this topical article on his contribution together with his team in the field of hard materials based on light elements B, C, N with a proposition of a new ultra-hard carbon nitride C2N on one hand and on the structural transformations under high pressures of perovskite into postperovskite with a change of dimensionality from 3D to 2D and related oxides, regarding the arrangement of octahedra, on the other hand. Investigation and concepts first arising from experimental observables are shown to be aided and accelerated via first principles calculations of energy and energy-related quantities.

  16. Dissociative properties of 1,1,1,2-tetrafluoroethane obtained by computational chemistry

    Science.gov (United States)

    Hayashi, Toshio; Ishikawa, Kenji; Sekine, Makoto; Hori, Masaru

    2018-06-01

    The electronic properties and dissociative channels of the alternative to the CCl2F2 (CFC-12) refrigerant, 1,1,1,2-tetrafluoroethane (HFC-134a) with a low global warming potential (GWP, 1430), were revealed by computational chemistry. The results show that CF3 + and CHF2 + ions are mainly produced by ionization. The CF3CH2 + ion is produced by ion pair formation and by direct ionization in the energy region higher than approximately 15 eV, but also in small amounts by the ionization of the dissociated CF3CH2 radical. This information is useful for etching process engineers in leading-edge semiconductor manufacturing.

  17. Statistical Methodologies to Integrate Experimental and Computational Research

    Science.gov (United States)

    Parker, P. A.; Johnson, R. T.; Montgomery, D. C.

    2008-01-01

    Development of advanced algorithms for simulating engine flow paths requires the integration of fundamental experiments with the validation of enhanced mathematical models. In this paper, we provide an overview of statistical methods to strategically and efficiently conduct experiments and computational model refinement. Moreover, the integration of experimental and computational research efforts is emphasized. With a statistical engineering perspective, scientific and engineering expertise is combined with statistical sciences to gain deeper insights into experimental phenomenon and code development performance; supporting the overall research objectives. The particular statistical methods discussed are design of experiments, response surface methodology, and uncertainty analysis and planning. Their application is illustrated with a coaxial free jet experiment and a turbulence model refinement investigation. Our goal is to provide an overview, focusing on concepts rather than practice, to demonstrate the benefits of using statistical methods in research and development, thereby encouraging their broader and more systematic application.

  18. Phase behavior of multicomponent membranes: Experimental and computational techniques

    DEFF Research Database (Denmark)

    Bagatolli, Luis; Kumar, P.B. Sunil

    2009-01-01

    Recent developments in biology seems to indicate that the Fluid Mosaic model of membrane proposed by Singer and Nicolson, with lipid bilayer functioning only as medium to support protein machinery, may be too simple to be realistic. Many protein functions are now known to depend on the compositio....... This review includes basic foundations on membrane model systems and experimental approaches applied in the membrane research area, stressing on recent advances in the experimental and computational techniques....... membranes. Current increase in interest in the domain formation in multicomponent membranes also stems from the experiments demonstrating liquid ordered-liquid disordered coexistence in mixtures of lipids and cholesterol and the success of several computational models in predicting their behavior...

  19. Computational design and experimental validation of new thermal barrier systems

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-03-31

    The focus of this project is on the development of a reliable and efficient ab initio based computational high temperature material design method which can be used to assist the Thermal Barrier Coating (TBC) bond-coat and top-coat design. Experimental evaluations on the new TBCs are conducted to confirm the new TBCs’ properties. Southern University is the subcontractor on this project with a focus on the computational simulation method development. We have performed ab initio density functional theory (DFT) method and molecular dynamics simulation on screening the top coats and bond coats for gas turbine thermal barrier coating design and validation applications. For experimental validations, our focus is on the hot corrosion performance of different TBC systems. For example, for one of the top coatings studied, we examined the thermal stability of TaZr2.75O8 and confirmed it’s hot corrosion performance.

  20. Experimental data processing techniques by a personal computer

    International Nuclear Information System (INIS)

    Matsuura, Kiyokata; Tsuda, Kenzo; Abe, Yoshihiko; Kojima, Tsuyoshi; Nishikawa, Akira; Shimura, Hitoshi; Hyodo, Hiromi; Yamagishi, Shigeru.

    1989-01-01

    A personal computer (16-bit, about 1 MB memory) can be used at a low cost in the experimental data processing. This report surveys the important techniques on A/D and D/A conversion, display, store and transfer of the experimental data. It is also discussed the items to be considered in the software. Practical softwares programed BASIC and Assembler language are given as examples. Here, we present some techniques to get faster process in BASIC language and show that the system composed of BASIC and Assembler is useful in a practical experiment. The system performance such as processing speed and flexibility in setting operation condition will depend strongly on programming language. We have made test for processing speed by some typical programming languages; BASIC(interpreter), C, FORTRAN and Assembler. As for the calculation, FORTRAN has the best performance which is comparable to or better than Assembler even in the personal computer. (author)

  1. Computed tomography and plain radiography in experimental fracture healing

    International Nuclear Information System (INIS)

    Braunstein, E.M.; Goldstein, S.A.; Ku, J.; Smith, P.; Matthews, L.S.

    1986-01-01

    We evaluated the relative contribution of plain radiographs and computed tomography to the assessment of fracture healing under experimental circumstances. In 15 sheep, we performed midshaft femoral osteotomies and internal fixation of the resultant segmental fractures. Radiographs were obtained preoperatively and immediately postoperatively. Animals were sacrificed at 3 weeks, 6 weeks, 12 weeks, 24 weeks, and 36 weeks after surgery, and the femoral specimens radiographed. After removal of the internal fixation devices, computed tomographic scans of the specimens were performed. Computed tomography may be of value in the evaluation of fractures of long bones in those cases in which clinical examination and plain radiographs fail to give adequate information as to the status of healing. (orig./SHA)

  2. Recent progress in orbital-free density functional theory (recent advances in computational chemistry)

    CERN Document Server

    Wesolowski, Tomasz A

    2013-01-01

    This is a comprehensive overview of state-of-the-art computational methods based on orbital-free formulation of density functional theory completed by the most recent developments concerning the exact properties, approximations, and interpretations of the relevant quantities in density functional theory. The book is a compilation of contributions stemming from a series of workshops which had been taking place since 2002. It not only chronicles many of the latest developments but also summarises some of the more significant ones. The chapters are mainly reviews of sub-domains but also include original research. Readership: Graduate students, academics and researchers in computational chemistry. Atomic & molecular physicists, theoretical physicists, theoretical chemists, physical chemists and chemical physicists.

  3. Thermodynamics of natural selection III: Landauer's principle in computation and chemistry.

    Science.gov (United States)

    Smith, Eric

    2008-05-21

    This is the third in a series of three papers devoted to energy flow and entropy changes in chemical and biological processes, and their relations to the thermodynamics of computation. The previous two papers have developed reversible chemical transformations as idealizations for studying physiology and natural selection, and derived bounds from the second law of thermodynamics, between information gain in an ensemble and the chemical work required to produce it. This paper concerns the explicit mapping of chemistry to computation, and particularly the Landauer decomposition of irreversible computations, in which reversible logical operations generating no heat are separated from heat-generating erasure steps which are logically irreversible but thermodynamically reversible. The Landauer arrangement of computation is shown to produce the same entropy-flow diagram as that of the chemical Carnot cycles used in the second paper of the series to idealize physiological cycles. The specific application of computation to data compression and error-correcting encoding also makes possible a Landauer analysis of the somewhat different problem of optimal molecular recognition, which has been considered as an information theory problem. It is shown here that bounds on maximum sequence discrimination from the enthalpy of complex formation, although derived from the same logical model as the Shannon theorem for channel capacity, arise from exactly the opposite model for erasure.

  4. plasmaFoam: An OpenFOAM framework for computational plasma physics and chemistry

    Science.gov (United States)

    Venkattraman, Ayyaswamy; Verma, Abhishek Kumar

    2016-09-01

    As emphasized in the 2012 Roadmap for low temperature plasmas (LTP), scientific computing has emerged as an essential tool for the investigation and prediction of the fundamental physical and chemical processes associated with these systems. While several in-house and commercial codes exist, with each having its own advantages and disadvantages, a common framework that can be developed by researchers from all over the world will likely accelerate the impact of computational studies on advances in low-temperature plasma physics and chemistry. In this regard, we present a finite volume computational toolbox to perform high-fidelity simulations of LTP systems. This framework, primarily based on the OpenFOAM solver suite, allows us to enhance our understanding of multiscale plasma phenomenon by performing massively parallel, three-dimensional simulations on unstructured meshes using well-established high performance computing tools that are widely used in the computational fluid dynamics community. In this talk, we will present preliminary results obtained using the OpenFOAM-based solver suite with benchmark three-dimensional simulations of microplasma devices including both dielectric and plasma regions. We will also discuss the future outlook for the solver suite.

  5. Mathematical Chemistry

    OpenAIRE

    Trinajstić, Nenad; Gutman, Ivan

    2002-01-01

    A brief description is given of the historical development of mathematics and chemistry. A path leading to the meeting of these two sciences is described. An attempt is made to define mathematical chemistry, and journals containing the term mathematical chemistry in their titles are noted. In conclusion, the statement is made that although chemistry is an experimental science aimed at preparing new compounds and materials, mathematics is very useful in chemistry, among other things, to produc...

  6. Chemical Equilibrium, Unit 2: Le Chatelier's Principle. A Computer-Enriched Module for Introductory Chemistry. Student's Guide and Teacher's Guide.

    Science.gov (United States)

    Jameson, A. Keith

    Presented are the teacher's guide and student materials for one of a series of self-instructional, computer-based learning modules for an introductory, undergraduate chemistry course. The student manual for this unit on Le Chatelier's principle includes objectives, prerequisites, pretest, instructions for executing the computer program, and…

  7. Using computer-aided drug design and medicinal chemistry strategies in the fight against diabetes.

    Science.gov (United States)

    Semighini, Evandro P; Resende, Jonathan A; de Andrade, Peterson; Morais, Pedro A B; Carvalho, Ivone; Taft, Carlton A; Silva, Carlos H T P

    2011-04-01

    The aim of this work is to present a simple, practical and efficient protocol for drug design, in particular Diabetes, which includes selection of the illness, good choice of a target as well as a bioactive ligand and then usage of various computer aided drug design and medicinal chemistry tools to design novel potential drug candidates in different diseases. We have selected the validated target dipeptidyl peptidase IV (DPP-IV), whose inhibition contributes to reduce glucose levels in type 2 diabetes patients. The most active inhibitor with complex X-ray structure reported was initially extracted from the BindingDB database. By using molecular modification strategies widely used in medicinal chemistry, besides current state-of-the-art tools in drug design (including flexible docking, virtual screening, molecular interaction fields, molecular dynamics, ADME and toxicity predictions), we have proposed 4 novel potential DPP-IV inhibitors with drug properties for Diabetes control, which have been supported and validated by all the computational tools used herewith.

  8. The Importance of Computer Based Active Learning for Basic Chemistry in Vocational High Schools

    Directory of Open Access Journals (Sweden)

    Tuğçe GÜNTER

    2011-01-01

    Full Text Available Chemistry is a very comprehensive discipline that researches atoms; molecules; the structure of matter in the form of element or compound; combinations, and physical and chemical properties of matter; macroscopic and microscopic transformations of matters; the energy and entropy released or absorbed in the course of these transformations; the structures and functions of carbohydrates, lipids, proteins, enzymes, vitamins and minerals in the body. This discipline includes numerous reactions at the macroscopic, microscopic and particulate levels, abstract concepts, three-dimensional structure of molecules, mathematics, and graphics. It is important for students to be trained as scientists to internalize -with meaningful learning - chemistry having much abstract concepts. Especially for students in associate degree programs in Vocational High Schools, taking this integrated course will provide them to be more creative in their future professional work; to cope with and overcome analytical problems; to be self-learners; to fill the gaps concerning chemical analysis originated from secondary education; and to gain critical thinking and self-evaluation skills regarding chemical problems. In the age of developing science and technology, “Computer-Based Active Learning Method” emerged with the introduction of multi-media into education and training. In this context, students will learn difficult and complex mathematical operations and graphics interpretations more meaningfully with computer-based simulations and analogies.

  9. Thermodynamic properties of indan: Experimental and computational results

    International Nuclear Information System (INIS)

    Chirico, Robert D.; Steele, William V.; Kazakov, Andrei F.

    2016-01-01

    Highlights: • Heat capacities were measured for the temperature range (5 to 445) K. • Vapor pressures were measured for the temperature range (338 to 495) K. • Densities at saturation pressure were measured from T = (323 to 523) K. • Computed and experimentally derived properties for ideal gas entropies are in excellent accord. • Thermodynamic consistency analysis revealed anomalous literature data. - Abstract: Measurements leading to the calculation of thermodynamic properties in the ideal-gas state for indan (Chemical Abstracts registry number [496-11-7], 2,3-dihydro-1H-indene) are reported. Experimental methods were adiabatic heat-capacity calorimetry, differential scanning calorimetry, comparative ebulliometry, and vibrating-tube densitometry. Molar thermodynamic functions (enthalpies, entropies, and Gibbs energies) for the condensed and ideal-gas states were derived from the experimental studies at selected temperatures. Statistical calculations were performed based on molecular geometry optimization and vibrational frequencies calculated at the B3LYP/6-31+G(d, p) level of theory. Computed ideal-gas properties derived with the rigid-rotor harmonic-oscillator approximation are shown to be in excellent accord with ideal-gas entropies derived from thermophysical property measurements of this research, as well as with experimental heat capacities for the ideal-gas state reported in the literature. Literature spectroscopic studies and ab initio calculations report a range of values for the barrier to ring puckering. Results of the present work are consistent with a large barrier that allows use of the rigid-rotor harmonic-oscillator approximation for ideal-gas entropy and heat-capacity calculations, even with the stringent uncertainty requirements imposed by the calorimetric and physical property measurements reported here. All experimental results are compared with property values reported in the literature.

  10. Experimental proposals for procedures to investigate the water chemistry, sorption and transport properties of marl

    International Nuclear Information System (INIS)

    Bradbury, M.H.; Baeyens, B.; Alexander, W.R.

    1990-11-01

    The aim of this report is to describe a framework within which laboratory studies on groundwater chemistry, sorption and transport properties might be conducted on samples from rock formations being considered as potential 'host rocks' for the disposal of radioactive waste. Here, Valanginian marl, has been taken as a specific example, but the general principles should be applicable to other systems. Some brief notes are given on sampling and handling procedures and mineralogical characterisation. This is followed by a detailed discussion of the procedures considered necessary to determine a groundwater chemistry of a specific rock matrix. The methods described are particularly appropriate to rocks such as marl i.e. low water content rocks (essentially 'dry') with appreciable clay and carbonate contents. An important conclusion drawn is that simple aqueous phase extractions at different liquid to solid ratios, followed by extrapolation procedures, are not always appropriate and can lead to incorrect water compositions. Some of the uncertainties and difficulties inherently involved in determining sorption parameters from batch, infiltration and diffusion based methods are presented. These methods are then individually discussed in greater detail with some illustrative examples. In the relatively few studies where sorption has been measured in crushed rock tests and compared with the results from intact rock experiments, it is often found that there are discrepancies. An outline for an experiment is described in which results from the two types of test could be quantitatively related to one another via cation exchange capacity measurements. Using this method it might be possible to explain the reasons for such discrepancies. Finally, a brief discussion is given on the possible consequences for experimental studies of gas in Valanginian marl and the swelling of the clay rich components. (author) 8 figs., 4 tabs., 46 refs

  11. 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.

  12. Experimental and computational laser tissue welding using a protein patch.

    Science.gov (United States)

    Small, W; Heredia, N J; Maitland, D J; Eder, D C; Celliers, P M; Da Silva, L B; London, R A; Matthews, D L

    1998-01-01

    An in vitro study of laser tissue welding mediated with a dye-enhanced protein patch was conducted. Fresh sections of porcine aorta were used for the experiments. Arteriotomies were treated using an indocyanine green dye-enhanced collagen patch activated by an 805-nm continuous-wave fiber-delivered diode laser. Temperature histories of the surface of the weld site were obtained using a hollow glass optical fiber-based two-color infrared thermometer. The experimental effort was complemented by simulations with the LATIS (LAser-TISsue) computer code, which uses coupled Monte Carlo, thermal transport, and mass transport models. Comparison of simulated and experimental thermal data indicated that evaporative cooling clamped the surface temperature of the weld site below 100 °C. For fluences of approximately 200 J/cm2, peak surface temperatures averaged 74°C and acute burst strengths consistently exceeded 0.14×106 dyn/cm (hoop tension). The combination of experimental and simulation results showed that the inclusion of water transport and evaporative losses in the computer code has a significant impact on the thermal distributions and hydration levels throughout the tissue volume. The solid-matrix protein patch provided a means of controllable energy delivery and yielded consistently strong welds. © 1998 Society of Photo-Optical Instrumentation Engineers.

  13. Distributed computing testbed for a remote experimental environment

    International Nuclear Information System (INIS)

    Butner, D.N.; Casper, T.A.; Howard, B.C.; Henline, P.A.; Davis, S.L.; Barnes, D.

    1995-01-01

    Collaboration is increasing as physics research becomes concentrated on a few large, expensive facilities, particularly in magnetic fusion energy research, with national and international participation. These facilities are designed for steady state operation and interactive, real-time experimentation. We are developing tools to provide for the establishment of geographically distant centers for interactive operations; such centers would allow scientists to participate in experiments from their home institutions. A testbed is being developed for a Remote Experimental Environment (REE), a ''Collaboratory.'' The testbed will be used to evaluate the ability of a remotely located group of scientists to conduct research on the DIII-D Tokamak at General Atomics. The REE will serve as a testing environment for advanced control and collaboration concepts applicable to future experiments. Process-to-process communications over high speed wide area networks provide real-time synchronization and exchange of data among multiple computer networks, while the ability to conduct research is enhanced by adding audio/video communication capabilities. The Open Software Foundation's Distributed Computing Environment is being used to test concepts in distributed control, security, naming, remote procedure calls and distributed file access using the Distributed File Services. We are exploring the technology and sociology of remotely participating in the operation of a large scale experimental facility

  14. Experimental all-optical one-way quantum computing

    International Nuclear Information System (INIS)

    Prevedel, R.

    2009-01-01

    In recent years, the relatively new field of quantum information processing (QIP) has attracted the attention of many scientists around the world due to its promise of increased computational speed, absolute secure communication and the potential to simulate complex quantum mechanical systems. The very essence of this new quantum information technology are two concepts at the very heart of quantum mechanics, namely superposition and entanglement. The present Thesis contains the results of four different experiments that were all aimed at the demonstration of an entirely new model for quantum computing with linear optics, the 'one-way' quantum computer. For this purpose a multi-photon entangled state of four photons has been generated via the process of spontaneous parametric down-conversion and by using an interferometric setup. This entangled state acts as a resource that allowed for novel demonstrations of quantum algorithms and relevant experimental techniques. By exploiting the advances developed in both theory and experiment, in this Thesis we report the implementation of fast, active feed-forward that allowed, for the first time, the realization of deterministic linear optics quantum computing at an unprecedented speed. Further we were able to demonstrate the Deutsch algorithm on our one-way quantum computer, an important quantum algorithm that is capable of distinguishing whether a function is constant or balanced. Classically one needs to query the algorithm at least 2N/2 + 1 times for an N-bit binary input string, however, in the quantum regime, this can be done with one evaluation of the algorithm, independent of the size of the input. In another experiment we succeeded in playing an instance of a quantum game - the so-called Prisoner's dilemma - on our one-way quantum computer. Playing such a game is essentially the execution of a quantum algorithm made up of a distinct set of one- and two-qubit gates. This allows the individual players to increase their

  15. Open Experimentation on Phenomena of Chemical Reactions via the Learning Company Approach in Early Secondary Chemistry Education

    Science.gov (United States)

    Beck, Katharina; Witteck, Torsten; Eilks, Ingo

    2010-01-01

    Presented is a case study on the implementation of open and inquiry-type experimentation in early German secondary chemistry education. The teaching strategy discussed follows the learning company approach. Originally adopted from vocational education, the learning company method is used to redirect lab-oriented classroom practice towards a more…

  16. Extraction of pigments from seeds of Bixa orellana L.: an alternative for experimental courses in organic chemistry

    International Nuclear Information System (INIS)

    Costa, Charllyton Luis S. da; Chaves, Mariana H.

    2005-01-01

    This paper describes methodologies for the extraction and characterization by TLC, UV-VIS, IR and NMR of bixin from Bixa orellana L. (urucum) seeds. Based on the results, the extraction with NaOH 5% is the fastest, uses low cost materials, requires two to four laboratory hours and is a useful alternative for an experimental Organic Chemistry discipline. (author)

  17. The synergistic use of computation, chemistry and biology to discover novel peptide-based drugs: the time is right.

    Science.gov (United States)

    Audie, J; Boyd, C

    2010-01-01

    The case for peptide-based drugs is compelling. Due to their chemical, physical and conformational diversity, and relatively unproblematic toxicity and immunogenicity, peptides represent excellent starting material for drug discovery. Nature has solved many physiological and pharmacological problems through the use of peptides, polypeptides and proteins. If nature could solve such a diversity of challenging biological problems through the use of peptides, it seems reasonable to infer that human ingenuity will prove even more successful. And this, indeed, appears to be the case, as a number of scientific and methodological advances are making peptides and peptide-based compounds ever more promising pharmacological agents. Chief among these advances are powerful chemical and biological screening technologies for lead identification and optimization, methods for enhancing peptide in vivo stability, bioavailability and cell-permeability, and new delivery technologies. Other advances include the development and experimental validation of robust computational methods for peptide lead identification and optimization. Finally, scientific analysis, biology and chemistry indicate the prospect of designing relatively small peptides to therapeutically modulate so-called 'undruggable' protein-protein interactions. Taken together a clear picture is emerging: through the synergistic use of the scientific imagination and the computational, chemical and biological methods that are currently available, effective peptide therapeutics for novel targets can be designed that surpass even the proven peptidic designs of nature.

  18. Experimental and computational evidence of halogen bonds involving astatine

    Science.gov (United States)

    Guo, Ning; Maurice, Rémi; Teze, David; Graton, Jérôme; Champion, Julie; Montavon, Gilles; Galland, Nicolas

    2018-03-01

    The importance of halogen bonds—highly directional interactions between an electron-deficient σ-hole moiety in a halogenated compound and an acceptor such as a Lewis base—is being increasingly recognized in a wide variety of fields from biomedicinal chemistry to materials science. The heaviest halogens are known to form stronger halogen bonds, implying that if this trend continues down the periodic table, astatine should exhibit the highest halogen-bond donating ability. This may be mitigated, however, by the relativistic effects undergone by heavy elements, as illustrated by the metallic character of astatine. Here, the occurrence of halogen-bonding interactions involving astatine is experimentally evidenced. The complexation constants of astatine monoiodide with a series of organic ligands in cyclohexane solution were derived from distribution coefficient measurements and supported by relativistic quantum mechanical calculations. Taken together, the results show that astatine indeed behaves as a halogen-bond donor—a stronger one than iodine—owing to its much more electrophilic σ-hole.

  19. User's Guide to Handlens - A Computer Program that Calculates the Chemistry of Minerals in Mixtures

    Science.gov (United States)

    Eberl, D.D.

    2008-01-01

    HandLens is a computer program, written in Excel macro language, that calculates the chemistry of minerals in mineral mixtures (for example, in rocks, soils and sediments) for related samples from inputs of quantitative mineralogy and chemistry. For best results, the related samples should contain minerals having the same chemical compositions; that is, the samples should differ only in the proportions of minerals present. This manual describes how to use the program, discusses the theory behind its operation, and presents test results of the program's accuracy. Required input for HandLens includes quantitative mineralogical data, obtained, for example, by RockJock analysis of X-ray diffraction (XRD) patterns, and quantitative chemical data, obtained, for example, by X-ray florescence (XRF) analysis of the same samples. Other quantitative data, such as sample depth, temperature, surface area, also can be entered. The minerals present in the samples are selected from a list, and the program is started. The results of the calculation include: (1) a table of linear coefficients of determination (r2's) which relate pairs of input data (for example, Si versus quartz weight percents); (2) a utility for plotting all input data, either as pairs of variables, or as sums of up to eight variables; (3) a table that presents the calculated chemical formulae for minerals in the samples; (4) a table that lists the calculated concentrations of major, minor, and trace elements in the various minerals; and (5) a table that presents chemical formulae for the minerals that have been corrected for possible systematic errors in the mineralogical and/or chemical analyses. In addition, the program contains a method for testing the assumption of constant chemistry of the minerals within a sample set.

  20. Web-based computational chemistry education with CHARMMing II: Coarse-grained protein folding.

    Directory of Open Access Journals (Sweden)

    Frank C Pickard

    2014-07-01

    Full Text Available A lesson utilizing a coarse-grained (CG Gō-like model has been implemented into the CHARMM INterface and Graphics (CHARMMing web portal (www.charmming.org to the Chemistry at HARvard Macromolecular Mechanics (CHARMM molecular simulation package. While widely used to model various biophysical processes, such as protein folding and aggregation, CG models can also serve as an educational tool because they can provide qualitative descriptions of complex biophysical phenomena for a relatively cheap computational cost. As a proof of concept, this lesson demonstrates the construction of a CG model of a small globular protein, its simulation via Langevin dynamics, and the analysis of the resulting data. This lesson makes connections between modern molecular simulation techniques and topics commonly presented in an advanced undergraduate lecture on physical chemistry. It culminates in a straightforward analysis of a short dynamics trajectory of a small fast folding globular protein; we briefly describe the thermodynamic properties that can be calculated from this analysis. The assumptions inherent in the model and the data analysis are laid out in a clear, concise manner, and the techniques used are consistent with those employed by specialists in the field of CG modeling. One of the major tasks in building the Gō-like model is determining the relative strength of the nonbonded interactions between coarse-grained sites. New functionality has been added to CHARMMing to facilitate this process. The implementation of these features into CHARMMing helps automate many of the tedious aspects of constructing a CG Gō model. The CG model builder and its accompanying lesson should be a valuable tool to chemistry students, teachers, and modelers in the field.

  1. The multiple roles of computational chemistry in fragment-based drug design

    Science.gov (United States)

    Law, Richard; Barker, Oliver; Barker, John J.; Hesterkamp, Thomas; Godemann, Robert; Andersen, Ole; Fryatt, Tara; Courtney, Steve; Hallett, Dave; Whittaker, Mark

    2009-08-01

    Fragment-based drug discovery (FBDD) represents a change in strategy from the screening of molecules with higher molecular weights and physical properties more akin to fully drug-like compounds, to the screening of smaller, less complex molecules. This is because it has been recognised that fragment hit molecules can be efficiently grown and optimised into leads, particularly after the binding mode to the target protein has been first determined by 3D structural elucidation, e.g. by NMR or X-ray crystallography. Several studies have shown that medicinal chemistry optimisation of an already drug-like hit or lead compound can result in a final compound with too high molecular weight and lipophilicity. The evolution of a lower molecular weight fragment hit therefore represents an attractive alternative approach to optimisation as it allows better control of compound properties. Computational chemistry can play an important role both prior to a fragment screen, in producing a target focussed fragment library, and post-screening in the evolution of a drug-like molecule from a fragment hit, both with and without the available fragment-target co-complex structure. We will review many of the current developments in the area and illustrate with some recent examples from successful FBDD discovery projects that we have conducted.

  2. Plutonium chemistry: a synthesis of experimental data and a quantitative model for plutonium oxide solubility

    International Nuclear Information System (INIS)

    Haschke, J.M.; Oversby, V.M.

    2002-01-01

    The chemistry of plutonium is important for assessing potential behavior of radioactive waste under conditions of geologic disposal. This paper reviews experimental data on dissolution of plutonium oxide solids, describes a hybrid kinetic-equilibrium model for predicting steady-state Pu concentrations, and compares laboratory results with predicted Pu concentrations and oxidation-state distributions. The model is based on oxidation of PuO 2 by water to produce PuO 2+x , an oxide that can release Pu(V) to solution. Kinetic relationships between formation of PuO 2+x , dissolution of Pu(V), disproportionation of Pu(V) to Pu(IV) and Pu(VI), and reduction of Pu(VI) are given and used in model calculations. Data from tests of pyrochemical salt wastes in brines are discussed and interpreted using the conceptual model. Essential data for quantitative modeling at conditions relevant to nuclear waste repositories are identified and laboratory experiments to determine rate constants for use in the model are discussed

  3. On the Impact of Execution Models: A Case Study in Computational Chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Chavarría-Miranda, Daniel; Halappanavar, Mahantesh; Krishnamoorthy, Sriram; Manzano Franco, Joseph B.; Vishnu, Abhinav; Hoisie, Adolfy

    2015-05-25

    Efficient utilization of high-performance computing (HPC) platforms is an important and complex problem. Execution models, abstract descriptions of the dynamic runtime behavior of the execution stack, have significant impact on the utilization of HPC systems. Using a computational chemistry kernel as a case study and a wide variety of execution models combined with load balancing techniques, we explore the impact of execution models on the utilization of an HPC system. We demonstrate a 50 percent improvement in performance by using work stealing relative to a more traditional static scheduling approach. We also use a novel semi-matching technique for load balancing that has comparable performance to a traditional hypergraph-based partitioning implementation, which is computationally expensive. Using this study, we found that execution model design choices and assumptions can limit critical optimizations such as global, dynamic load balancing and finding the correct balance between available work units and different system and runtime overheads. With the emergence of multi- and many-core architectures and the consequent growth in the complexity of HPC platforms, we believe that these lessons will be beneficial to researchers tuning diverse applications on modern HPC platforms, especially on emerging dynamic platforms with energy-induced performance variability.

  4. Computational Flame Diagnostics for Direct Numerical Simulations with Detailed Chemistry of Transportation Fuels

    Energy Technology Data Exchange (ETDEWEB)

    Lu, Tianfeng [Univ. of Connecticut, Storrs, CT (United States)

    2017-02-16

    The goal of the proposed research is to create computational flame diagnostics (CFLD) that are rigorous numerical algorithms for systematic detection of critical flame features, such as ignition, extinction, and premixed and non-premixed flamelets, and to understand the underlying physicochemical processes controlling limit flame phenomena, flame stabilization, turbulence-chemistry interactions and pollutant emissions etc. The goal has been accomplished through an integrated effort on mechanism reduction, direct numerical simulations (DNS) of flames at engine conditions and a variety of turbulent flames with transport fuels, computational diagnostics, turbulence modeling, and DNS data mining and data reduction. The computational diagnostics are primarily based on the chemical explosive mode analysis (CEMA) and a recently developed bifurcation analysis using datasets from first-principle simulations of 0-D reactors, 1-D laminar flames, and 2-D and 3-D DNS (collaboration with J.H. Chen and S. Som at Argonne, and C.S. Yoo at UNIST). Non-stiff reduced mechanisms for transportation fuels amenable for 3-D DNS are developed through graph-based methods and timescale analysis. The flame structures, stabilization mechanisms, local ignition and extinction etc., and the rate controlling chemical processes are unambiguously identified through CFLD. CEMA is further employed to segment complex turbulent flames based on the critical flame features, such as premixed reaction fronts, and to enable zone-adaptive turbulent combustion modeling.

  5. Benchmark studies of computer prediction techniques for equilibrium chemistry and radionuclide transport in groundwater flow

    International Nuclear Information System (INIS)

    Broyd, T.W.

    1988-01-01

    A brief review of two recent benchmark exercises is presented. These were separately concerned with the equilibrium chemistry of groundwater and the geosphere migration of radionuclides, and involved the use of a total of 19 computer codes by 11 organisations in Europe and Canada. A similar methodology was followed for each exercise, in that series of hypothetical test cases were used to explore the limits of each code's application, and so provide an overview of current modelling potential. Aspects of the user-friendliness of individual codes were also considered. The benchmark studies have benefited participating organisations by providing a means of verifying current codes, and have provided problem data sets by which future models may be compared. (author)

  6. Combined use of computational chemistry and chemoinformatics methods for chemical discovery

    Energy Technology Data Exchange (ETDEWEB)

    Sugimoto, Manabu, E-mail: sugimoto@kumamoto-u.ac.jp [Graduate School of Science and Technology, Kumamoto University, 2-39-1, Kurokami, Chuo-ku, Kumamoto 860-8555 (Japan); Institute for Molecular Science, 38 Nishigo-Naka, Myodaiji, Okazaki 444-8585 (Japan); CREST, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012 (Japan); Ideo, Toshihiro; Iwane, Ryo [Graduate School of Science and Technology, Kumamoto University, 2-39-1, Kurokami, Chuo-ku, Kumamoto 860-8555 (Japan)

    2015-12-31

    Data analysis on numerical data by the computational chemistry calculations is carried out to obtain knowledge information of molecules. A molecular database is developed to systematically store chemical, electronic-structure, and knowledge-based information. The database is used to find molecules related to a keyword of “cancer”. Then the electronic-structure calculations are performed to quantitatively evaluate quantum chemical similarity of the molecules. Among the 377 compounds registered in the database, 24 molecules are found to be “cancer”-related. This set of molecules includes both carcinogens and anticancer drugs. The quantum chemical similarity analysis, which is carried out by using numerical results of the density-functional theory calculations, shows that, when some energy spectra are referred to, carcinogens are reasonably distinguished from the anticancer drugs. Therefore these spectral properties are considered of as important measures for classification.

  7. Computational/experimental studies of isolated, single component droplet combustion

    Science.gov (United States)

    Dryer, Frederick L.

    1993-01-01

    Isolated droplet combustion processes have been the subject of extensive experimental and theoretical investigations for nearly 40 years. The gross features of droplet burning are qualitatively embodied by simple theories and are relatively well understood. However, there remain significant aspects of droplet burning, particularly its dynamics, for which additional basic knowledge is needed for thorough interpretations and quantitative explanations of transient phenomena. Spherically-symmetric droplet combustion, which can only be approximated under conditions of both low Reynolds and Grashof numbers, represents the simplest geometrical configuration in which to study the coupled chemical/transport processes inherent within non-premixed flames. The research summarized here, concerns recent results on isolated, single component, droplet combustion under microgravity conditions, a program pursued jointly with F.A. Williams of the University of California, San Diego. The overall program involves developing and applying experimental methods to study the burning of isolated, single component droplets, in various atmospheres, primarily at atmospheric pressure and below, in both drop towers and aboard space-based platforms such as the Space Shuttle or Space Station. Both computational methods and asymptotic methods, the latter pursued mainly at UCSD, are used in developing the experimental test matrix, in analyzing results, and for extending theoretical understanding. Methanol, and the normal alkanes, n-heptane, and n-decane, have been selected as test fuels to study time-dependent droplet burning phenomena. The following sections summarizes the Princeton efforts on this program, describe work in progress, and briefly delineate future research directions.

  8. Planning Committee for a National Resource for Computation in Chemistry. Final report, October 1, 1974--June 30, 1977

    International Nuclear Information System (INIS)

    1978-11-01

    The Planning Committee for a National Resource for Computation in Chemistry (NRCC) was charged with the responsibility of formulating recommendations regarding organizational structure for an NRCC including the composition, size, and responsibilities of its policy board, the relationship of such a board to the operating structure of the NRCC, to federal funding agencies, and to user groups; desirable priorities, growth rates, and levels of operations for the first several years; and facilities, access and site requirements for such a Resource. By means of site visits, questionnaires, and a workshop, the Committee sought advice from a wide range of potential users and organizations interested in chemical computation. Chemical kinetics, crystallography, macromolecular science, nonnumerical methods, physical organic chemistry, quantum chemistry, and statistical mechanics are covered

  9. Computer-based system for inspection of water chemistry regimes in WWER-type nuclear power plants

    International Nuclear Information System (INIS)

    Burcl, R.; Novak, M.; Malenka, P.

    1993-01-01

    The unsatisfactory situation in water chemistry testing at nuclear power plants with WWER type reactors is described. The testing primarily relies on laboratory analyses of manually taken samples. About 40 samples from one unit are tested per shift, which comprises approximately 250 determinations of various parameters. The time between two determinations is no shorter than 4 to 6 hours, thus rapid parameter changes between two determinations fail to be monitored. A novel system of automated chemistry monitoring is outlined, feasible for WWER type reactors. The system comprises 10 sets of sensors for monitoring all the relevant chemistry parameters of both the primary and secondary coolant circuits. Each sensor set has its own autonomous computer which secures its function even in case of loss of the chemical information network. The entire system is controlled by a master computer which also collects the results and provides contact with the power plant's information system. (Z.S.). 1 fig

  10. Planning Committee for a National Resource for Computation in Chemistry. Final report, October 1, 1974--June 30, 1977

    Energy Technology Data Exchange (ETDEWEB)

    Bigeleisen, Jacob; Berne, Bruce J.; Coton, F. Albert; Scheraga, Harold A.; Simmons, Howard E.; Snyder, Lawrence C.; Wiberg, Kenneth B.; Wipke, W. Todd

    1978-11-01

    The Planning Committee for a National Resource for Computation in Chemistry (NRCC) was charged with the responsibility of formulating recommendations regarding organizational structure for an NRCC including the composition, size, and responsibilities of its policy board, the relationship of such a board to the operating structure of the NRCC, to federal funding agencies, and to user groups; desirable priorities, growth rates, and levels of operations for the first several years; and facilities, access and site requirements for such a Resource. By means of site visits, questionnaires, and a workshop, the Committee sought advice from a wide range of potential users and organizations interested in chemical computation. Chemical kinetics, crystallography, macromolecular science, nonnumerical methods, physical organic chemistry, quantum chemistry, and statistical mechanics are covered.

  11. Experimental and computational investigation of lateral gauge response in polycarbonate

    Science.gov (United States)

    Eliot, Jim; Harris, Ernst; Hazell, Paul; Appleby-Thomas, Gareth; Winter, Ronald; Wood, David; Owen, Gareth

    2011-06-01

    Polycarbonate's use in personal armour systems means its high strain-rate response has been extensively studied. Interestingly, embedded lateral manganin stress gauges in polycarbonate have shown gradients behind incident shocks, suggestive of increasing shear strength. However, such gauges need to be embedded in a central (typically) epoxy interlayer - an inherently invasive approach. Recently, research has suggested that in such metal systems interlayer/target impedance may contribute to observed gradients in lateral stress. Here, experimental T-gauge (Vishay Micro-Measurements® type J2M-SS-580SF-025) traces from polycarbonate targets are compared to computational simulations. This work extends previous efforts such that similar impedance exists between the interlayer and matrix (target) interface. Further, experiments and simulations are presented investigating the effects of a ``dry joint'' in polycarbonate, in which no encapsulating medium is employed.

  12. QSPIN: A High Level Java API for Quantum Computing Experimentation

    Science.gov (United States)

    Barth, Tim

    2017-01-01

    QSPIN is a high level Java language API for experimentation in QC models used in the calculation of Ising spin glass ground states and related quadratic unconstrained binary optimization (QUBO) problems. The Java API is intended to facilitate research in advanced QC algorithms such as hybrid quantum-classical solvers, automatic selection of constraint and optimization parameters, and techniques for the correction and mitigation of model and solution errors. QSPIN includes high level solver objects tailored to the D-Wave quantum annealing architecture that implement hybrid quantum-classical algorithms [Booth et al.] for solving large problems on small quantum devices, elimination of variables via roof duality, and classical computing optimization methods such as GPU accelerated simulated annealing and tabu search for comparison. A test suite of documented NP-complete applications ranging from graph coloring, covering, and partitioning to integer programming and scheduling are provided to demonstrate current capabilities.

  13. Helicopter fuselage drag - combined computational fluid dynamics and experimental studies

    Science.gov (United States)

    Batrakov, A.; Kusyumov, A.; Mikhailov, S.; Pakhov, V.; Sungatullin, A.; Valeev, M.; Zherekhov, V.; Barakos, G.

    2015-06-01

    In this paper, wind tunnel experiments are combined with Computational Fluid Dynamics (CFD) aiming to analyze the aerodynamics of realistic fuselage configurations. A development model of the ANSAT aircraft and an early model of the AKTAI light helicopter were employed. Both models were tested at the subsonic wind tunnel of KNRTU-KAI for a range of Reynolds numbers and pitch and yaw angles. The force balance measurements were complemented by particle image velocimetry (PIV) investigations for the cases where the experimental force measurements showed substantial unsteadiness. The CFD results were found to be in fair agreement with the test data and revealed some flow separation at the rear of the fuselages. Once confidence on the CFD method was established, further modifications were introduced to the ANSAT-like fuselage model to demonstrate drag reduction via small shape changes.

  14. Positronium chemistry

    CERN Document Server

    Green, James

    1964-01-01

    Positronium Chemistry focuses on the methodologies, reactions, processes, and transformations involved in positronium chemistry. The publication first offers information on positrons and positronium and experimental methods, including mesonic atoms, angular correlation measurements, annihilation spectra, and statistical errors in delayed coincidence measurements. The text then ponders on positrons in gases and solids. The manuscript takes a look at the theoretical chemistry of positronium and positronium chemistry in gases. Topics include quenching, annihilation spectrum, delayed coincidence

  15. Multi-scale multi-physics computational chemistry simulation based on ultra-accelerated quantum chemical molecular dynamics method for structural materials in boiling water reactor

    International Nuclear Information System (INIS)

    Miyamoto, Akira; Sato, Etsuko; Sato, Ryo; Inaba, Kenji; Hatakeyama, Nozomu

    2014-01-01

    In collaboration with experimental experts we have reported in the present conference (Hatakeyama, N. et al., “Experiment-integrated multi-scale, multi-physics computational chemistry simulation applied to corrosion behaviour of BWR structural materials”) the results of multi-scale multi-physics computational chemistry simulations applied to the corrosion behaviour of BWR structural materials. In macro-scale, a macroscopic simulator of anode polarization curve was developed to solve the spatially one-dimensional electrochemical equations on the material surface in continuum level in order to understand the corrosion behaviour of typical BWR structural material, SUS304. The experimental anode polarization behaviours of each pure metal were reproduced by fitting all the rates of electrochemical reactions and then the anode polarization curve of SUS304 was calculated by using the same parameters and found to reproduce the experimental behaviour successfully. In meso-scale, a kinetic Monte Carlo (KMC) simulator was applied to an actual-time simulation of the morphological corrosion behaviour under the influence of an applied voltage. In micro-scale, an ultra-accelerated quantum chemical molecular dynamics (UA-QCMD) code was applied to various metallic oxide surfaces of Fe 2 O 3 , Fe 3 O 4 , Cr 2 O 3 modelled as same as water molecules and dissolved metallic ions on the surfaces, then the dissolution and segregation behaviours were successfully simulated dynamically by using UA-QCMD. In this paper we describe details of the multi-scale, multi-physics computational chemistry method especially the UA-QCMD method. This method is approximately 10,000,000 times faster than conventional first-principles molecular dynamics methods based on density-functional theory (DFT), and the accuracy was also validated for various metals and metal oxides compared with DFT results. To assure multi-scale multi-physics computational chemistry simulation based on the UA-QCMD method for

  16. PREDICTING CHEMICAL REACTIVITY OF HUMIC SUBSTANCES FOR MINERALS AND XENOBIOTICS: USE OF COMPUTATIONAL CHEMISTRY, SCANNING PROBE MICROSCOPY AND VIRTUAL REALITY

    Science.gov (United States)

    In this chapter we review the literature on scanning probe microscopy (SPM), virtual reality (VR), and computational chemistry and our earlier work dealing with modeling lignin, lignin-carbohydrate complexes (LCC), humic substances (HSs) and non-bonded organo-mineral interactions...

  17. Introductory Molecular Orbital Theory: An Honors General Chemistry Computational Lab as Implemented Using Three-Dimensional Modeling Software

    Science.gov (United States)

    Ruddick, Kristie R.; Parrill, Abby L.; Petersen, Richard L.

    2012-01-01

    In this study, a computational molecular orbital theory experiment was implemented in a first-semester honors general chemistry course. Students used the GAMESS (General Atomic and Molecular Electronic Structure System) quantum mechanical software (as implemented in ChemBio3D) to optimize the geometry for various small molecules. Extended Huckel…

  18. Experimental and computational studies on a gasifier based stove

    International Nuclear Information System (INIS)

    Varunkumar, S.; Rajan, N.K.S.; Mukunda, H.S.

    2012-01-01

    Highlights: ► A simple method to calculate the fraction of HHC was devised. ► η g for stove is same as that of a downdraft gasifier. ► Gas from stove contains 5.5% of CH 4 equivalent of HHC. ► Effect of vessel size on utilization efficiency brought out clearly. ► Contribution of radiative heat transfer from char bed to efficiency is 6%. - Abstract: The work reported here is concerned with a detailed thermochemical evaluation of the flaming mode behaviour of a gasifier based stove. Determination of the gas composition over the fuel bed, surface and gas temperatures in the gasification process constitute principal experimental features. A simple atomic balance for the gasification reaction combined with the gas composition from the experiments is used to determine the CH 4 equivalent of higher hydrocarbons and the gasification efficiency (η g ). The components of utilization efficiency, namely, gasification–combustion and heat transfer are explored. Reactive flow computational studies using the measured gas composition over the fuel bed are used to simulate the thermochemical flow field and heat transfer to the vessel; hither-to-ignored vessel size effects in the extraction of heat from the stove are established clearly. The overall flaming mode efficiency of the stove is 50–54%; the convective and radiative components of heat transfer are established to be 45–47 and 5–7% respectively. The efficiency estimates from reacting computational fluid dynamics (RCFD) compare well with experiments.

  19. Experimental demonstration of reservoir computing on a silicon photonics chip

    Science.gov (United States)

    Vandoorne, Kristof; Mechet, Pauline; van Vaerenbergh, Thomas; Fiers, Martin; Morthier, Geert; Verstraeten, David; Schrauwen, Benjamin; Dambre, Joni; Bienstman, Peter

    2014-03-01

    In today’s age, companies employ machine learning to extract information from large quantities of data. One of those techniques, reservoir computing (RC), is a decade old and has achieved state-of-the-art performance for processing sequential data. Dedicated hardware realizations of RC could enable speed gains and power savings. Here we propose the first integrated passive silicon photonics reservoir. We demonstrate experimentally and through simulations that, thanks to the RC paradigm, this generic chip can be used to perform arbitrary Boolean logic operations with memory as well as 5-bit header recognition up to 12.5 Gbit s-1, without power consumption in the reservoir. It can also perform isolated spoken digit recognition. Our realization exploits optical phase for computing. It is scalable to larger networks and much higher bitrates, up to speeds >100 Gbit s-1. These results pave the way for the application of integrated photonic RC for a wide range of applications.

  20. Experimental study on iodine chemistry (EXSI) - Containment experiments with methyl iodide

    Energy Technology Data Exchange (ETDEWEB)

    Holm, J.; Ekberg, C. (Chalmers Univ. of Technology, Goeteborg (Sweden)); Kaerkelae, T.; Auvinen, A. (VTT, Espoo (Finland)); Glaenneskog, H. (Vattenfall Power Consultant, Goeteborg (Sweden))

    2011-05-15

    An experimental study on radiolytic decomposition of methyl iodide was conducted in co-operation between VTT and Chalmers University of Technology as a part of the NKS-R programs. In year 2008 the NROI project, a Nordic collaboration studying iodine chemistry in the containment, was started. During year 2008 (NROI-1) the radiolytic oxidation of elemental iodine was investigated and during 2009 (NROI-2), the radiolytic oxidation of organic iodine was studied. This project (NROI-3) is a continuation of the investigation of the oxidation of organic iodine. The project has been divided into two parts. 1. The aims of the first part were to investigate the effect of ozone and UV-radiation, in dry and humid conditions, on methyl iodide. 2. The second project was about gamma radiation (approx20 kGy/h) and methyl iodide in dry and humid conditions. 1. Experimental results showed that the methyl iodide concentration in the facility was reduced with increasing temperature and increasing UV-radiation intensity. Similar behaviour occurred when ozone was present in the system. Formed organic gas species during the decomposition of methyl iodide was mainly formaldehyde and methanol. The particle formation was instant and extensive when methyl iodide was exposed to ozone and/or radiation at all temperatures. The size of the formed primary particles was about 10 nm and the size of secondary particles was between 50-200 nm. From the SEM-EDX analyses of the particles, the conclusion was drawn that these were some kind of iodine oxides (I{sub xO{sub y}). However, the correct speciation of the formed particles was difficult to obtain because the particles melted and fused together under the electron beam. 2. The results from this sub-project are more inconsistent and hard to interpret. The particle formation was significant lesser than corresponding experiments when ozone/UV-radiation was used instead of gamma radiation. The transport of gaseous methyl iodide through the facility was

  1. Computação em química teórica: informações técnicas Computation in theoretical chemistry: technical informations

    Directory of Open Access Journals (Sweden)

    Nelson Henrique Morgon

    2001-10-01

    Full Text Available The purpose of this work is to demonstrate the usefulness of low cost high performance computers. It is presented technics and software packages used by computational chemists. Access to high-performance computing power remains crucial for many computational quantum chemistry. So, this work introduces the concept of PC cluster, an economical computing plataform.

  2. NWFSC OA facility water chemistry - Ocean acidification species exposure experimental facility

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — We have developed a unique facility for conducting high-quality experiments on marine organisms in seawater with controlled carbon chemistry conditions. The...

  3. Mutations that Cause Human Disease: A Computational/Experimental Approach

    Energy Technology Data Exchange (ETDEWEB)

    Beernink, P; Barsky, D; Pesavento, B

    2006-01-11

    can be used to understand how an amino acid change affects the protein. The experimental methods that provide the most detailed structural information on proteins are X-ray crystallography and NMR spectroscopy. However, these methods are labor intensive and currently cannot be carried out on a genomic scale. Nonetheless, Structural Genomics projects are being pursued by more than a dozen groups and consortia worldwide and as a result the number of experimentally determined structures is rising exponentially. Based on the expectation that protein structures will continue to be determined at an ever-increasing rate, reliable structure prediction schemes will become increasingly valuable, leading to information on protein function and disease for many different proteins. Given known genetic variability and experimentally determined protein structures, can we accurately predict the effects of single amino acid substitutions? An objective assessment of this question would involve comparing predicted and experimentally determined structures, which thus far has not been rigorously performed. The completed research leveraged existing expertise at LLNL in computational and structural biology, as well as significant computing resources, to address this question.

  4. Improving Students' Understanding of Molecular Structure through Broad-Based Use of Computer Models in the Undergraduate Organic Chemistry Lecture

    Science.gov (United States)

    Springer, Michael T.

    2014-01-01

    Several articles suggest how to incorporate computer models into the organic chemistry laboratory, but relatively few papers discuss how to incorporate these models broadly into the organic chemistry lecture. Previous research has suggested that "manipulating" physical or computer models enhances student understanding; this study…

  5. The use of domestic microwave oven in experimental classes of organic chemistry: salicylaldehyde nitration

    OpenAIRE

    Teixeira, Eurídes Francisco; Santos, Ana Paula Bernardo dos; Bastos, Renato Saldanha; Pinto, Angelo C.; Kümmerle, Arthur Eugen; Coelho, Roberto Rodrigues

    2010-01-01

    The use of microwave in chemistry has known benefits over conventional heating methods, e.g. reduced reaction times, chemical yield improvement and the possibility if reducing or eliminating the use of organic solvents. We describe herein a procedure for the nitration of salicylaldehyde in water using a domestic microwave oven, which can be used as an experiment in the undergraduate chemistry laboratory. The experiment involves safe and rapid preparation and identification of the position iso...

  6. COMPUTATIONAL AND EXPERIMENTAL MODELING OF SLURRY BUBBLE COLUMN REACTORS

    Energy Technology Data Exchange (ETDEWEB)

    Paul C.K. Lam; Isaac K. Gamwo; Dimitri Gidaspow

    2002-05-01

    The objective of this study was to develop a predictive experimentally verified computational fluid dynamics (CFD) model for gas-liquid-solid flow. A three dimensional transient computer code for the coupled Navier-Stokes equations for each phase was developed and is appended in this report. The principal input into the model is the viscosity of the particulate phase which was determined from a measurement of the random kinetic energy of the 800 micron glass beads and a Brookfield viscometer. The details are presented in the attached paper titled ''CFD Simulation of Flow and Turbulence in a Slurry Bubble Column''. This phase of the work is in press in a referred journal (AIChE Journal, 2002) and was presented at the Fourth International Conference on Multiphase Flow (ICMF 2001) in New Orleans, May 27-June 1, 2001 (Paper No. 909). The computed time averaged particle velocities and concentrations agree with Particle Image Velocimetry (PIV) measurements of velocities and concentrations, obtained using a combination of gamma-ray and X-ray densitometers, in a slurry bubble column, operated in the bubbly-coalesced fluidization regime with continuous flow of water. Both the experiment and the simulation show a down-flow of particles in the center of the column and up-flow near the walls and nearly uniform particle concentration. Normal and shear Reynolds stresses were constructed from the computed instantaneous particle velocities. The PIV measurement and the simulation produced instantaneous particle velocities. The PIV measurement and the simulation produced similar nearly flat horizontal profiles of turbulent kinetic energy of particles. To better understand turbulence we studied fluidization in a liquid-solid bed. This work was also presented at the Fourth International Conference on Multiphase Flow (ICMF 2001, Paper No. 910). To understand turbulence in risers, measurements were done in the IIT riser with 530 micron glass beads using a PIV

  7. A report on intercomparison studies of computer programs which respectively model: i) radionuclide migration ii) equilibrium chemistry of groundwater

    International Nuclear Information System (INIS)

    Broyd, T.W.; McD Grant, M.; Cross, J.E.

    1985-01-01

    This report describes two intercomparison studies of computer programs which respectively model: i) radionuclide migration ii) equilibrium chemistry of groundwaters. These studies have been performed by running a series of test cases with each program and comparing the various results obtained. The work forms a part of the CEC MIRAGE project (MIgration of RAdionuclides in the GEosphere) and has been jointly funded by the CEC and the United Kingdom Department of the Environment. Presentations of the material contained herein were given at plenary meetings of the MIRAGE project in Brussels in March, 1984 (migration) and March, 1985 (equilibrium chemistry) respectively

  8. Computational modeling and experimental characterization of indoor aerosol transport

    International Nuclear Information System (INIS)

    Konecni, Snezana; Whicker, Jeffrey J.; Martin, Richard A.

    2002-01-01

    When a hazardous aerosol or gas is inadvertently or deliberately released in an occupied facility, the airborne material presents a hazard to people. Inadvertent accidents and exposures continue to occur in Los Alamos and other nuclear facilities despite state-of-art engineering and administrative controls, and heightened diligence. Despite the obvious need in occupational settings and for homeland defense, the body of research in hazardous aerosol dispersion and control in large, complex, ventilated enclosures is extremely limited. The science governing generation, transport, inhalation, and detection of airborne hazards is lacking and must be developed to where it can be used by engineers or safety professionals in the prediction of worker exposure, in the prevention of accidents, or in the mitigation of terrorist actions. In this study, a commercial computational fluid dynamics (CFD) code, CFX5.4, and experiments were used to assess flow field characteristics, and to investigate aerosol release and transport in a large, ventilated workroom in a facility at Savannah River Site. Steady state CFD results illustrating a complex, ventilation-induced, flow field with vortices, velocity gradients, and quiet zones are presented, as are time-dependent CFD and experimental aerosol dispersion results. The comparison of response times between CFD and experimental results was favorable. It is believed that future applications of CFD and experiments can have a favorable impact on the design of ventilation (HVAC) systems and worker safety with consideration to facility costs. Ultimately, statistical methods will be used in conjunction with CFD calculations to determine the optimal number and location of detectors, as well as optimal egress routes in event of a release.

  9. Computational medicinal chemistry in fragment-based drug discovery: what, how and when.

    Science.gov (United States)

    Rabal, Obdulia; Urbano-Cuadrado, Manuel; Oyarzabal, Julen

    2011-01-01

    The use of fragment-based drug discovery (FBDD) has increased in the last decade due to the encouraging results obtained to date. In this scenario, computational approaches, together with experimental information, play an important role to guide and speed up the process. By default, FBDD is generally considered as a constructive approach. However, such additive behavior is not always present, therefore, simple fragment maturation will not always deliver the expected results. In this review, computational approaches utilized in FBDD are reported together with real case studies, where applicability domains are exemplified, in order to analyze them, and then, maximize their performance and reliability. Thus, a proper use of these computational tools can minimize misleading conclusions, keeping the credit on FBDD strategy, as well as achieve higher impact in the drug-discovery process. FBDD goes one step beyond a simple constructive approach. A broad set of computational tools: docking, R group quantitative structure-activity relationship, fragmentation tools, fragments management tools, patents analysis and fragment-hopping, for example, can be utilized in FBDD, providing a clear positive impact if they are utilized in the proper scenario - what, how and when. An initial assessment of additive/non-additive behavior is a critical point to define the most convenient approach for fragments elaboration.

  10. Probabilistic performance estimators for computational chemistry methods: The empirical cumulative distribution function of absolute errors

    Science.gov (United States)

    Pernot, Pascal; Savin, Andreas

    2018-06-01

    Benchmarking studies in computational chemistry use reference datasets to assess the accuracy of a method through error statistics. The commonly used error statistics, such as the mean signed and mean unsigned errors, do not inform end-users on the expected amplitude of prediction errors attached to these methods. We show that, the distributions of model errors being neither normal nor zero-centered, these error statistics cannot be used to infer prediction error probabilities. To overcome this limitation, we advocate for the use of more informative statistics, based on the empirical cumulative distribution function of unsigned errors, namely, (1) the probability for a new calculation to have an absolute error below a chosen threshold and (2) the maximal amplitude of errors one can expect with a chosen high confidence level. Those statistics are also shown to be well suited for benchmarking and ranking studies. Moreover, the standard error on all benchmarking statistics depends on the size of the reference dataset. Systematic publication of these standard errors would be very helpful to assess the statistical reliability of benchmarking conclusions.

  11. Recent developments in computer vision-based analytical chemistry: A tutorial review.

    Science.gov (United States)

    Capitán-Vallvey, Luis Fermín; López-Ruiz, Nuria; Martínez-Olmos, Antonio; Erenas, Miguel M; Palma, Alberto J

    2015-10-29

    Chemical analysis based on colour changes recorded with imaging devices is gaining increasing interest. This is due to its several significant advantages, such as simplicity of use, and the fact that it is easily combinable with portable and widely distributed imaging devices, resulting in friendly analytical procedures in many areas that demand out-of-lab applications for in situ and real-time monitoring. This tutorial review covers computer vision-based analytical (CVAC) procedures and systems from 2005 to 2015, a period of time when 87.5% of the papers on this topic were published. The background regarding colour spaces and recent analytical system architectures of interest in analytical chemistry is presented in the form of a tutorial. Moreover, issues regarding images, such as the influence of illuminants, and the most relevant techniques for processing and analysing digital images are addressed. Some of the most relevant applications are then detailed, highlighting their main characteristics. Finally, our opinion about future perspectives is discussed. Copyright © 2015 Elsevier B.V. All rights reserved.

  12. Web-based computational chemistry education with CHARMMing III: Reduction potentials of electron transfer proteins.

    Directory of Open Access Journals (Sweden)

    B Scott Perrin

    2014-07-01

    Full Text Available A module for fast determination of reduction potentials, E°, of redox-active proteins has been implemented in the CHARMM INterface and Graphics (CHARMMing web portal (www.charmming.org. The free energy of reduction, which is proportional to E°, is composed of an intrinsic contribution due to the redox site and an environmental contribution due to the protein and solvent. Here, the intrinsic contribution is selected from a library of pre-calculated density functional theory values for each type of redox site and redox couple, while the environmental contribution is calculated from a crystal structure of the protein using Poisson-Boltzmann continuum electrostatics. An accompanying lesson demonstrates a calculation of E°. In this lesson, an ionizable residue in a [4Fe-4S]-protein that causes a pH-dependent E° is identified, and the E° of a mutant that would test the identification is predicted. This demonstration is valuable to both computational chemistry students and researchers interested in predicting sequence determinants of E° for mutagenesis.

  13. Experimental and computational prediction of glass transition temperature of drugs.

    Science.gov (United States)

    Alzghoul, Ahmad; Alhalaweh, Amjad; Mahlin, Denny; Bergström, Christel A S

    2014-12-22

    Glass transition temperature (Tg) is an important inherent property of an amorphous solid material which is usually determined experimentally. In this study, the relation between Tg and melting temperature (Tm) was evaluated using a data set of 71 structurally diverse druglike compounds. Further, in silico models for prediction of Tg were developed based on calculated molecular descriptors and linear (multilinear regression, partial least-squares, principal component regression) and nonlinear (neural network, support vector regression) modeling techniques. The models based on Tm predicted Tg with an RMSE of 19.5 K for the test set. Among the five computational models developed herein the support vector regression gave the best result with RMSE of 18.7 K for the test set using only four chemical descriptors. Hence, two different models that predict Tg of drug-like molecules with high accuracy were developed. If Tm is available, a simple linear regression can be used to predict Tg. However, the results also suggest that support vector regression and calculated molecular descriptors can predict Tg with equal accuracy, already before compound synthesis.

  14. Experimental validation of a computer simulation of radiographic film

    International Nuclear Information System (INIS)

    Goncalves, Elicardo A. de S.; Azeredo, Raphaela; Assis, Joaquim T.; Anjos, Marcelino J. dos; Oliveira, Davi F.; Oliveira, Luis F. de

    2015-01-01

    In radiographic films, the behavior of characteristic curve is very important for the image quality. Digitization/visualization are always performed by light transmission and the characteristic curve is known as a behavior of optical density in function of exposure. In a first approach, in a Monte-Carlo computer simulation trying to build a Hurter-Driffield curve by a stochastic model, the results showed the same known shape, but some behaviors, like the influence of silver grain size, are not expected. A real H and D curve was build exposing films, developing and measuring the optical density. When comparing model results with a real curve, trying to fit them and estimating some parameters, a difference in high exposure region shows a divergence between the models and the experimental data. Since the optical density is a function of metallic silver generated by chemical development, direct proportion was considered, but the results suggests a limitation in this proportion. In fact, when the optical density was changed by another way to measure silver concentration, like x-ray fluorescence, the new results agree with the models. Therefore, overexposed films can contain areas with different silver concentrations but it can't be seen due to the fact that optical density measurement is limited. Mapping the silver concentration in the film area can be a solution to reveal these dark images, and x-ray fluorescence has shown to be the best way to perform this new way to digitize films. (author)

  15. Experimental validation of a computer simulation of radiographic film

    Energy Technology Data Exchange (ETDEWEB)

    Goncalves, Elicardo A. de S., E-mail: elicardo.goncalves@ifrj.edu.br [Instituto Federal do Rio de Janeiro (IFRJ), Paracambi, RJ (Brazil). Laboratorio de Instrumentacao e Simulacao Computacional Cientificas Aplicadas; Azeredo, Raphaela, E-mail: raphaelaazeredo@yahoo.com.br [Universidade do Estado do Rio de Janeiro (UERJ), Rio de Janeiro, RJ (Brazil). Instituto de Fisica Armando Dias Tavares. Programa de Pos-Graduacao em Fisica; Assis, Joaquim T., E-mail: joaquim@iprj.uerj.br [Universidade do Estado do Rio de Janeiro (UERJ), Nova Friburgo, RJ (Brazil). Instituto Politecnico; Anjos, Marcelino J. dos; Oliveira, Davi F.; Oliveira, Luis F. de, E-mail: marcelin@uerj.br, E-mail: davi.oliveira@uerj.br, E-mail: lfolive@uerj.br [Universidade do Estado do Rio de Janeiro (UERJ), Rio de Janeiro, RJ (Brazil). Instituto de Fisica Armando Dias Tavares. Departamento de Fisica Aplicada e Termodinamica

    2015-07-01

    In radiographic films, the behavior of characteristic curve is very important for the image quality. Digitization/visualization are always performed by light transmission and the characteristic curve is known as a behavior of optical density in function of exposure. In a first approach, in a Monte-Carlo computer simulation trying to build a Hurter-Driffield curve by a stochastic model, the results showed the same known shape, but some behaviors, like the influence of silver grain size, are not expected. A real H and D curve was build exposing films, developing and measuring the optical density. When comparing model results with a real curve, trying to fit them and estimating some parameters, a difference in high exposure region shows a divergence between the models and the experimental data. Since the optical density is a function of metallic silver generated by chemical development, direct proportion was considered, but the results suggests a limitation in this proportion. In fact, when the optical density was changed by another way to measure silver concentration, like x-ray fluorescence, the new results agree with the models. Therefore, overexposed films can contain areas with different silver concentrations but it can't be seen due to the fact that optical density measurement is limited. Mapping the silver concentration in the film area can be a solution to reveal these dark images, and x-ray fluorescence has shown to be the best way to perform this new way to digitize films. (author)

  16. Computational Optimization of a Natural Laminar Flow Experimental Wing Glove

    Science.gov (United States)

    Hartshom, Fletcher

    2012-01-01

    Computational optimization of a natural laminar flow experimental wing glove that is mounted on a business jet is presented and discussed. The process of designing a laminar flow wing glove starts with creating a two-dimensional optimized airfoil and then lofting it into a three-dimensional wing glove section. The airfoil design process does not consider the three dimensional flow effects such as cross flow due wing sweep as well as engine and body interference. Therefore, once an initial glove geometry is created from the airfoil, the three dimensional wing glove has to be optimized to ensure that the desired extent of laminar flow is maintained over the entire glove. TRANAIR, a non-linear full potential solver with a coupled boundary layer code was used as the main tool in the design and optimization process of the three-dimensional glove shape. The optimization process uses the Class-Shape-Transformation method to perturb the geometry with geometric constraints that allow for a 2-in clearance from the main wing. The three-dimensional glove shape was optimized with the objective of having a spanwise uniform pressure distribution that matches the optimized two-dimensional pressure distribution as closely as possible. Results show that with the appropriate inputs, the optimizer is able to match the two dimensional pressure distributions practically across the entire span of the wing glove. This allows for the experiment to have a much higher probability of having a large extent of natural laminar flow in flight.

  17. Chemistry for Kids: Generating Carbon Dioxide in Elementary School Chemistry and Using a Computer To Write about It.

    Science.gov (United States)

    Schlenker, Richard M.; Yoshida, Sarah

    This material describes an activity using vinegar and baking soda to generate carbon dioxide, and writing a report using the Appleworks word processing program for grades 3 to 8 students. Time requirement, relevant process skills, vocabulary, mathematics skills, computer skills, and materials are listed. Activity procedures including class…

  18. Magnetic circular dichroism of chlorofullerenes: Experimental and computational study

    Czech Academy of Sciences Publication Activity Database

    Štěpánek, Petr; Straka, Michal; Šebestík, Jaroslav; Bouř, Petr

    2016-01-01

    Roč. 647, Mar (2016), s. 117-121 ISSN 0009-2614 R&D Projects: GA ČR GA13-03978S; GA ČR(CZ) GA14-03564S Institutional support: RVO:61388963 Keywords : chlorofullerenes * magnetic circular dichroism * density functional theory Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.815, year: 2016

  19. The Development and Assessment of an Experimental Teacher Training Program for Beginning Graduate Assistants in Chemistry.

    Science.gov (United States)

    Murphy, Michael D.

    In this study a training program for new teaching assistants in freshman chemistry was developed and assessed. All new assistants in the Freshman Division were assigned by a stratified random technique to either the control or treatment group, with the latter receiving inservice training in the skills of teaching recitation classes. This training…

  20. A Systematic Experimental Test of the Ideal Gas Equation for the General Chemistry Laboratory

    Science.gov (United States)

    Blanco, Luis H.; Romero, Carmen M.

    1995-10-01

    A set of experiments that examines each one of the terms of the ideal gas equation is described. Boyle's Law, Charles-Gay Lussac's Law, Amonton's Law, the number of moles or Molecular Weight, and the Gas Constant are studied. The experiments use very simple, easy to obtain equipment and common gases, mainly air. The results gathered by General Chemistry College students are satisfactory.

  1. Computational and experimental study of copper–gold nitride formation

    Energy Technology Data Exchange (ETDEWEB)

    Ponce-Cázares, I., E-mail: iponce@cnyn.unam.mx [Centro de Investigación Científica y de Educación Superior de Ensenada (CICESE), Carretera Tijuana-Ensenada No. 3918, A. Postal 360, 22860 Ensenada, B.C. (Mexico); Soto, G., E-mail: gerardo@cnyn.unam.mx [Universidad Nacional Autónoma de México, Centro de Nanociencias y Nanotecnología, Km. 107 Carretera Tijuana-Ensenada, C.P. 22860 Ensenada, B.C. (Mexico); Moreno-Armenta, Ma. Guadalupe, E-mail: moreno@cnyn.unam.mx [Universidad Nacional Autónoma de México, Centro de Nanociencias y Nanotecnología, Km. 107 Carretera Tijuana-Ensenada, C.P. 22860 Ensenada, B.C. (Mexico); De la Cruz, W., E-mail: wencel@cnyn.unam.mx [Universidad Nacional Autónoma de México, Centro de Nanociencias y Nanotecnología, Km. 107 Carretera Tijuana-Ensenada, C.P. 22860 Ensenada, B.C. (Mexico)

    2015-08-25

    Highlights: • The new Cu{sub 3}Au-nitride compound was successfully grown by the sputtering method. • This material is Cu{sub 3}Au{sub 0.5}N with cubic system (Pm3m space group), where the gold randomly occupies half of the 1a Wyckoff sites. • The material was a pseudo-gap conductor with conductance as good as a heavily-doped semiconductor at room temperature. - Abstract: This work investigates the formation of a Cu{sub 3}Au-nitride alloy using experimental and computational methods. For this purpose, we prepared a custom-made Cu–Au target and then hit it with argon ions in the presence of molecular nitrogen that produced a film on Corning glass. This film was analyzed using spectroscopic and diffraction techniques. The four-point-probe method and Tauc plots were applied to determine the electrical and optical properties of this thin film. Using first principle calculations a structural model was constructed that validated our observations. The crystalline system that we used was cubic (Pm3m space group) with half the sites filled with Au randomly. The composition was close to Cu{sub 3}Au{sub 0.5}N. In agreement with the electrical measurements and calculations, the Cu{sub 3}Au{sub 0.5}N band structure was highly affected by the Au incorporation since the electrical resistance and carrier density were in the 10{sup −3} Ω cm and 10{sup 22} cm{sup −3} ranges, respectively, and the optical gap decreased 0.61 eV with respect to the Cu{sub 3}N. The material was a pseudo-gap conductor with conductance as good as a heavily-doped semiconductor at room temperature; this should give it great potential for use in the optoelectronics industry.

  2. Pathophysiological study of experimental hydrocephalus with computed tomography (CT) scan

    International Nuclear Information System (INIS)

    Murata, Takaho

    1980-01-01

    In order to investigate the pathophysiological changes during a development of hydrocephalus, the observations employing computed tomography (CT) scans and monitorings of intracranial epidural pressure (EDP) were performed in a series of kaolin-induced canine hydrocephalus. According to ''volume index'' of ventricles which was calculated from printed-out CT numbers, great individual variations were recognized in the degree of a ventricular enlargement as well as the rate of EDP. They are thought to be due to the difference in types of hydrocephalus, which have been induced by a discrepancy in the site and degree of an obstruction caused by kaolin. Periventricular lucency (PVL) of various degrees were also detected on CT scans of experimental hydrocephalus. It was always marked in the superolateral angle of frontal horn of the lateral ventricles, and differed in degree from severe to mild. PVLs were distinct in the acute stage with high EDP, and gradually became indistinct and had a tendency to disappear thereafter along with decreased EDP. They immediately disappeared after shunting operation. The pathogenesis of PVL was investigated with histological examinations, as well as by using contrast enhancement, Metrizamide ventriculography, the analysis of linear density profiles, and the measurement of regional cerebral blood flow (rCBF). Consequently, PVLs in hydrocephalus are considered to represent an acute edema or a chronic CSF retention in the periventricular white matter caused by increase of water content. In other words, they are regarded as a sign of present or preceding intraventricular hypertension on CT scan, and may become a clinical indication for shunting operation. (author)

  3. Computational and experimental study of copper–gold nitride formation

    International Nuclear Information System (INIS)

    Ponce-Cázares, I.; Soto, G.; Moreno-Armenta, Ma. Guadalupe; De la Cruz, W.

    2015-01-01

    Highlights: • The new Cu 3 Au-nitride compound was successfully grown by the sputtering method. • This material is Cu 3 Au 0.5 N with cubic system (Pm3m space group), where the gold randomly occupies half of the 1a Wyckoff sites. • The material was a pseudo-gap conductor with conductance as good as a heavily-doped semiconductor at room temperature. - Abstract: This work investigates the formation of a Cu 3 Au-nitride alloy using experimental and computational methods. For this purpose, we prepared a custom-made Cu–Au target and then hit it with argon ions in the presence of molecular nitrogen that produced a film on Corning glass. This film was analyzed using spectroscopic and diffraction techniques. The four-point-probe method and Tauc plots were applied to determine the electrical and optical properties of this thin film. Using first principle calculations a structural model was constructed that validated our observations. The crystalline system that we used was cubic (Pm3m space group) with half the sites filled with Au randomly. The composition was close to Cu 3 Au 0.5 N. In agreement with the electrical measurements and calculations, the Cu 3 Au 0.5 N band structure was highly affected by the Au incorporation since the electrical resistance and carrier density were in the 10 −3 Ω cm and 10 22 cm −3 ranges, respectively, and the optical gap decreased 0.61 eV with respect to the Cu 3 N. The material was a pseudo-gap conductor with conductance as good as a heavily-doped semiconductor at room temperature; this should give it great potential for use in the optoelectronics industry

  4. Experimental and modeling studies of small molecule chemistry in expanding spherical flames

    Science.gov (United States)

    Santner, Jeffrey

    Accurate models of flame chemistry are required in order to predict emissions and flame properties, such that clean, efficient engines can be designed more easily. There are three primary methods used to improve such combustion chemistry models - theoretical reaction rate calculations, elementary reaction rate experiments, and combustion system experiments. This work contributes to model improvement through the third method - measurements and analysis of the laminar burning velocity at constraining conditions. Modern combustion systems operate at high pressure with strong exhaust gas dilution in order to improve efficiency and reduce emissions. Additionally, flames under these conditions are sensitized to elementary reaction rates such that measurements constrain modeling efforts. Measurement conditions of the present work operate within this intersection between applications and fundamental science. Experiments utilize a new pressure-release, heated spherical combustion chamber with a variety of fuels (high hydrogen content fuels, formaldehyde (via 1,3,5-trioxane), and C2 fuels) at pressures from 0.5--25 atm, often with dilution by water vapor or carbon dioxide to flame temperatures below 2000 K. The constraining ability of these measurements depends on their uncertainty. Thus, the present work includes a novel analytical estimate of the effects of thermal radiative heat loss on burning velocity measurements in spherical flames. For 1,3,5-trioxane experiments, global measurements are sufficiently sensitive to elementary reaction rates that optimization techniques are employed to indirectly measure the reaction rates of HCO consumption. Besides the influence of flame chemistry on propagation, this work also explores the chemistry involved in production of nitric oxide, a harmful pollutant, within flames. We find significant differences among available chemistry models, both in mechanistic structure and quantitative reaction rates. There is a lack of well

  5. Experimental investigation of liquid chromatography columns by means of computed tomography

    DEFF Research Database (Denmark)

    Astrath, D.U.; Lottes, F.; Vu, Duc Thuong

    2007-01-01

    The efficiency of packed chromatographic columns was investigated experimentally by means of computed tomography (CT) techniques. The measurements were carried out by monitoring tracer fronts in situ inside the chromatographic columns. The experimental results were fitted using the equilibrium di...

  6. Effects of Ichthyophonus hoferi on condition indices and blood chemistry of experimentally infected rainbow trout (Oncorhynchus mykiss).

    Science.gov (United States)

    Rand, T G; Cone, D K

    1990-07-01

    Body condition, hepatosomatic index and blood chemistry of Oncorhynchus mykiss experimentally infected with a tissue dwelling fish pathogenic fungus, Ichthyophonus hoferi, were monitored over a 6 wk period. This was to determine whether the infection constituted a stress manifest by changes in the hypothalamic-pituitary interrenal axis, and especially plasma cortisol levels. Infection caused anaemia and leucopenia but did not change the condition, hepatosomatic indices, or plasma chloride, cholesterol, cortisol, creatinine, glucose, osmolarity, potassium, total protein, sodium and T4. It is suggested that increased cortisol levels may not be a normal component of the stress response of fish to disease caused by invasive infectious agents.

  7. Energy-resolved computed tomography: first experimental results

    International Nuclear Information System (INIS)

    Shikhaliev, Polad M

    2008-01-01

    First experimental results with energy-resolved computed tomography (CT) are reported. The contrast-to-noise ratio (CNR) in CT has been improved with x-ray energy weighting for the first time. Further, x-ray energy weighting improved the CNR in material decomposition CT when applied to CT projections prior to dual-energy subtraction. The existing CT systems use an energy (charge) integrating x-ray detector that provides a signal proportional to the energy of the x-ray photon. Thus, the x-ray photons with lower energies are scored less than those with higher energies. This underestimates contribution of lower energy photons that would provide higher contrast. The highest CNR can be achieved if the x-ray photons are scored by a factor that would increase as the x-ray energy decreases. This could be performed by detecting each x-ray photon separately and measuring its energy. The energy selective CT data could then be saved, and any weighting factor could be applied digitally to a detected x-ray photon. The CT system includes a photon counting detector with linear arrays of pixels made from cadmium zinc telluride (CZT) semiconductor. A cylindrical phantom with 10.2 cm diameter made from tissue-equivalent material was used for CT imaging. The phantom included contrast elements representing calcifications, iodine, adipose and glandular tissue. The x-ray tube voltage was 120 kVp. The energy selective CT data were acquired, and used to generate energy-weighted and material-selective CT images. The energy-weighted and material decomposition CT images were generated using a single CT scan at a fixed x-ray tube voltage. For material decomposition the x-ray spectrum was digitally spilt into low- and high-energy parts and dual-energy subtraction was applied. The x-ray energy weighting resulted in CNR improvement of calcifications and iodine by a factor of 1.40 and 1.63, respectively, as compared to conventional charge integrating CT. The x-ray energy weighting was also applied

  8. Experimental Blind Quantum Computing for a Classical Client

    Science.gov (United States)

    Huang, He-Liang; Zhao, Qi; Ma, Xiongfeng; Liu, Chang; Su, Zu-En; Wang, Xi-Lin; Li, Li; Liu, Nai-Le; Sanders, Barry C.; Lu, Chao-Yang; Pan, Jian-Wei

    2017-08-01

    To date, blind quantum computing demonstrations require clients to have weak quantum devices. Here we implement a proof-of-principle experiment for completely classical clients. Via classically interacting with two quantum servers that share entanglement, the client accomplishes the task of having the number 15 factorized by servers who are denied information about the computation itself. This concealment is accompanied by a verification protocol that tests servers' honesty and correctness. Our demonstration shows the feasibility of completely classical clients and thus is a key milestone towards secure cloud quantum computing.

  9. Experimental Blind Quantum Computing for a Classical Client.

    Science.gov (United States)

    Huang, He-Liang; Zhao, Qi; Ma, Xiongfeng; Liu, Chang; Su, Zu-En; Wang, Xi-Lin; Li, Li; Liu, Nai-Le; Sanders, Barry C; Lu, Chao-Yang; Pan, Jian-Wei

    2017-08-04

    To date, blind quantum computing demonstrations require clients to have weak quantum devices. Here we implement a proof-of-principle experiment for completely classical clients. Via classically interacting with two quantum servers that share entanglement, the client accomplishes the task of having the number 15 factorized by servers who are denied information about the computation itself. This concealment is accompanied by a verification protocol that tests servers' honesty and correctness. Our demonstration shows the feasibility of completely classical clients and thus is a key milestone towards secure cloud quantum computing.

  10. Development of antibacterial conjugates using sulfamethoxazole with monocyclic terpenes: A systematic medicinal chemistry based computational approach.

    Science.gov (United States)

    Swain, Shasank S; Paidesetty, Sudhir K; Padhy, Rabindra N

    2017-03-01

    To develop 6 conjugate agents of the moribund antibiotic sulfamethoxazole (SMZ) joined to 6 individual monoterpenes, followed by protocols of medicinal chemistry as potent antibacterials, against multidrug resistant (MDR) human gruesome pathogenic bacteria. Antibacterial activities of the proposed conjugates were ascertained by the 'prediction of activity spectra of substances' (PASS) program. Drug-likeness parameters and toxicity profiles of conjugates were standardized with the Lipinski rule of five, using cheminformatic tools, Molsoft, molinspiration, OSIRIS and ProTox. Antibacterial activities of individual chemicals and conjugates were examined by targeting the bacterial folic acid biosynthesis enzyme, dihydropteroate synthases (DHPSs) of bacteria, Bacillus anthracis, Escherichia coli, Staphylococcus aureus, Streptococcus pneumoniae and Mycobacterium tuberculosis, with 3D structures of DHPSs from protein data bank. According to the PASS program, biological spectral values of conjugate-2, conjugate-5 and conjugate-6 were ascertained effective with 'probably active' or 'Pa' value > 0.5, for anti-infective and antituberculosic activities. Using molecular docking against 5 cited bacterial DHPSs, effective docking scores of 6 monoterpenes in the specified decreasing order (kcal/mol): -9.72 (eugenol against B. anthracis), -9.61 (eugenol against S. pneumoniae), -9. 42 (safrol, against B. anthracis), -9.39 (thymol, against M. tuberculosis), -9.34 (myristicin, against S. pneumoniae) and -9.29 (thymol, against B. anthracis); whereas the lowest docking score of SMZ was -8.46kcal/mol against S. aureus DHPS. Similarly, effective docking scores of conjugates were as specified (kcal/mol.): -10.80 (conjugate-4 consisting SMZ+safrol, against M. tuberculosis), -10.78 (conjugate-5 consisting SMZ+thymol, against M. tuberculosis), -10.60 (conjugate-5 against B. anthracis), -10.26 (conjugate-2 consisting SMZ+ eugenol, against M. tuberculosis), -10.25 (conjugate-5, against S

  11. Experimental quantum computing to solve systems of linear equations.

    Science.gov (United States)

    Cai, X-D; Weedbrook, C; Su, Z-E; Chen, M-C; Gu, Mile; Zhu, M-J; Li, Li; Liu, Nai-Le; Lu, Chao-Yang; Pan, Jian-Wei

    2013-06-07

    Solving linear systems of equations is ubiquitous in all areas of science and engineering. With rapidly growing data sets, such a task can be intractable for classical computers, as the best known classical algorithms require a time proportional to the number of variables N. A recently proposed quantum algorithm shows that quantum computers could solve linear systems in a time scale of order log(N), giving an exponential speedup over classical computers. Here we realize the simplest instance of this algorithm, solving 2×2 linear equations for various input vectors on a quantum computer. We use four quantum bits and four controlled logic gates to implement every subroutine required, demonstrating the working principle of this algorithm.

  12. Computational and experimental investigation of dynamic shock reflection phenomena

    CSIR Research Space (South Africa)

    Naidoo, K

    2007-07-01

    Full Text Available wedge are used to analyse dynamic flow field phenomena and response of the triple point below and within the dual solution domain. Computed, unsteady pressure traces on the reflection plane are also analysed...

  13. Designing a Scalable Fault Tolerance Model for High Performance Computational Chemistry: A Case Study with Coupled Cluster Perturbative Triples.

    Science.gov (United States)

    van Dam, Hubertus J J; Vishnu, Abhinav; de Jong, Wibe A

    2011-01-11

    In the past couple of decades, the massive computational power provided by the most modern supercomputers has resulted in simulation of higher-order computational chemistry methods, previously considered intractable. As the system sizes continue to increase, the computational chemistry domain continues to escalate this trend using parallel computing with programming models such as Message Passing Interface (MPI) and Partitioned Global Address Space (PGAS) programming models such as Global Arrays. The ever increasing scale of these supercomputers comes at a cost of reduced Mean Time Between Failures (MTBF), currently on the order of days and projected to be on the order of hours for upcoming extreme scale systems. While traditional disk-based check pointing methods are ubiquitous for storing intermediate solutions, they suffer from high overhead of writing and recovering from checkpoints. In practice, checkpointing itself often brings the system down. Clearly, methods beyond checkpointing are imperative to handling the aggravating issue of reducing MTBF. In this paper, we address this challenge by designing and implementing an efficient fault tolerant version of the Coupled Cluster (CC) method with NWChem, using in-memory data redundancy. We present the challenges associated with our design, including an efficient data storage model, maintenance of at least one consistent data copy, and the recovery process. Our performance evaluation without faults shows that the current design exhibits a small overhead. In the presence of a simulated fault, the proposed design incurs negligible overhead in comparison to the state of the art implementation without faults.

  14. Quantum chemistry calculation and experimental study on coal ash fusion characteristics of coal blend

    Energy Technology Data Exchange (ETDEWEB)

    Chen Yushuang; Zhang Zhong-xiao; Wu Xiao-jiang; Li Jie; Guang Rong-qing; Yan Bo [University of Shanghai for Science and Technology, Shanghai (China). Department of Power Engineering

    2009-07-01

    The coal ash fusion characteristics of high fusibility coal blending with two low fusibility coals respectively were studied. The data were analyzed using quantum chemistry methods and experiment from micro-and macro-molecular structures. The results show that Ca{sup 2+}, as the electron acceptor, easily enters into the lattice of mullite, causing a transition from mullite to anorthite. Mullite is much more stable than anorthite. Ca{sup 2+} of anorthite occupies the larger cavities with the (SiO{sub 4}){sup 4-} tetrahedral or (AlO{sub 4}){sup 5-} tetrahedral rings respectively. Ca atom linked O weakens Si-O bond, leading ash fusion point to reduce effectively. The chemistry, reactivity sites and bond-formation characteristics of minerals can well explain the reaction mechanism refractory minerals and flux ash melting process at high temperature. The results of experiment are agreed with the theory analysis by using ternary phase diagrams and quantitative calculation. 27 refs., 9 figs., 3 tabs.

  15. Experimental and computational approaches to electrical conductor loading characteristics

    International Nuclear Information System (INIS)

    Vary, M.; Goga, V.; Paulech, J.

    2012-01-01

    This article describes cooling analyses of horizontally arranged bare electric conductor using analytical and numerical methods. Results of these analyses will be compared to the results obtained from experimental measurement. (Authors)

  16. Influence of molecular geometry, exchange-correlation functional, and solvent effects in the modeling of vertical excitation energies in phthalocyanines using time-dependent density functional theory (TDDFT) and polarized continuum model TDDFT methods: can modern computational chemistry methods explain experimental controversies?

    Science.gov (United States)

    Nemykin, Victor N; Hadt, Ryan G; Belosludov, Rodion V; Mizuseki, Hiroshi; Kawazoe, Yoshiyuki

    2007-12-20

    A time-dependent density functional theory (TDDFT) approach coupled with 14 different exchange-correlation functionals was used for the prediction of vertical excitation energies in zinc phthalocyanine (PcZn). In general, the TDDFT approach provides a more accurate description of both visible and ultraviolet regions of the UV-vis and magnetic circular dichroism (MCD) spectra of PcZn in comparison to the more popular semiempirical ZINDO/S and PM3 methods. It was found that the calculated vertical excitation energies of PcZn correlate with the amount of Hartree-Fock exchange involved in the exchange-correlation functional. The correlation was explained on the basis of the calculated difference in energy between occupied and unoccupied molecular orbitals. The influence of PcZn geometry, optimized using different exchange-correlation functionals, on the calculated vertical excitation energies in PcZn was found to be relatively small. The influence of solvents on the calculated vertical excitation energies in PcZn was considered for the first time using a polarized continuum model TDDFT (PCM-TDDFT) method and was found to be relatively small in excellent agreement with the experimental data. For all tested TDDFT and PCM-TDDFT cases, an assignment of the Q-band as an almost pure a1u (HOMO)-->eg (LUMO) transition, initially suggested by Gouterman, was confirmed. Pure exchange-correlation functionals indicate the presence of six 1Eu states in the B-band region of the UV-vis spectrum of PcZn, while hybrid exchange-correlation functionals predict only five 1Eu states for the same energy envelope. The first two symmetry-forbidden n-->pi* transitions were predicted in the Q0-2 region and in the low-energy tail of the B-band, while the first two symmetry-allowed n-->pi* transitions were found within the B-band energy envelope when pure exchange-correlation functionals were used for TDDFT calculations. The presence of a symmetry-forbidden but vibronically allowed n

  17. Heats of formation of phosphorus compounds determined by current methods of computational quantum chemistry

    Science.gov (United States)

    Haworth, Naomi L.; Bacskay, George B.

    2002-12-01

    The heats of formation of a range of phosphorus containing molecules (P2, P4, PH, PH2, PH3, P2H2, P2H4, PO, PO2, PO3, P2O, P2O2, HPO, HPOH, H2POH, H3PO, HOPO, and HOPO2) have been determined by high level quantum chemical calculations. The equilibrium geometries and vibrational frequencies were computed via density functional theory, utilizing the B3LYP/6-31G(2df,p) functional and basis set. Atomization energies were obtained by the application of ab initio coupled cluster theory with single and double excitations from (spin)-restricted Hartree-Fock reference states with perturbative correction for triples [CCSD(T)], in conjunction with cc-pVnZ basis sets (n=T, Q, 5) which include an extra d function on the phosphorus atoms and diffuse functions on the oxygens, as recommended by Bauschlicher [J. Phys. Chem. A 103, 11126 (1999)]. The valence correlated atomization energies were extrapolated to the complete basis limit and corrected for core-valence (CV) correlation and scalar relativistic effects, as well as for basis set superposition errors (BSSE) in the CV terms. This methodology is effectively the same as the one adopted by Bauschlicher in his study of PO, PO2, PO3, HPO, HOPO, and HOPO2. Consequently, for these molecules the results of this work closely match Bauschlicher's computed values. The theoretical heats of formation, whose accuracy is estimated as ranging from ±1.0 to ±2.5 kcal mol-1, are consistent with the available experimental data. The current set of theoretical data represent a convenient benchmark, against which the results of other computational procedures, such as G3, G3X, and G3X2, can be compared. Despite the fact that G3X2 [which is an approximation to the quadratic CI procedure QCISD(T,Full)/G3Xlarge] is a formally higher level theory than G3X, the heats of formation obtained by these two methods are found to be of comparable accuracy. Both reproduce the benchmark heats of formation on the average to within ±2 kcal mol-1 and, for these

  18. Understanding the hydrolysis mechanism of ethyl acetate catalyzed by an aqueous molybdocene: a computational chemistry investigation.

    Science.gov (United States)

    Tílvez, Elkin; Cárdenas-Jirón, Gloria I; Menéndez, María I; López, Ramón

    2015-02-16

    A thoroughly mechanistic investigation on the [Cp2Mo(OH)(OH2)](+)-catalyzed hydrolysis of ethyl acetate has been performed using density functional theory methodology together with continuum and discrete-continuum solvation models. The use of explicit water molecules in the PCM-B3LYP/aug-cc-pVTZ (aug-cc-pVTZ-PP for Mo)//PCM-B3LYP/aug-cc-pVDZ (aug-cc-pVDZ-PP for Mo) computations is crucial to show that the intramolecular hydroxo ligand attack is the preferred mechanism in agreement with experimental suggestions. Besides, the most stable intermediate located along this mechanism is analogous to that experimentally reported for the norbornenyl acetate hydrolysis catalyzed by molybdocenes. The three most relevant steps are the formation and cleavage of the tetrahedral intermediate immediately formed after the hydroxo ligand attack and the acetic acid formation, with the second one being the rate-determining step with a Gibbs energy barrier of 36.7 kcal/mol. Among several functionals checked, B3LYP-D3 and M06 give the best agreement with experiment as the rate-determining Gibbs energy barrier obtained only differs 0.2 and 0.7 kcal/mol, respectively, from that derived from the experimental kinetic constant measured at 296.15 K. In both cases, the acetic acid elimination becomes now the rate-determining step of the overall process as it is 0.4 kcal/mol less stable than the tetrahedral intermediate cleavage. Apart from clarifying the identity of the cyclic intermediate and discarding the tetrahedral intermediate formation as the rate-determining step for the mechanism of the acetyl acetate hydrolysis catalyzed by molybdocenes, the small difference in the Gibbs energy barrier found between the acetic acid formation and the tetrahedral intermediate cleavage also uncovers that the rate-determining step could change when studying the reactivity of carboxylic esters other than ethyl acetate substrate specific toward molybdocenes or other transition metal complexes. Therefore

  19. Quantum Chemistry beyond Born–Oppenheimer Approximation on a Quantum Computer: A Simulated Phase Estimation Study

    Czech Academy of Sciences Publication Activity Database

    Veis, Libor; Višňák, Jakub; Nishizawa, H.; Nakai, H.; Pittner, Jiří

    2016-01-01

    Roč. 116, č. 18 (2016), s. 1328-1336 ISSN 0020-7608 R&D Projects: GA ČR GA203/08/0626 Institutional support: RVO:61388955 Keywords : Born-Oppenheimer approximation * nuclear orbital plus molecular orbital method * phase estimation Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.920, year: 2016

  20. Evaluation of computer-based learning material for food chemistry education

    NARCIS (Netherlands)

    Diederen, J.; Gruppen, H.; Hartog, R.J.M.; Voragen, A.G.J.

    2005-01-01

    Digital exercises were designed and developed for food chemistry education. During the design process, design requirements were described for such exercises. The exercises were evaluated in three case studies, firstly to determine whether the exercises satisfy the design requirements with respect to

  1. Computational and experimental studies on oxalic acid imprinted ...

    Indian Academy of Sciences (India)

    e-mail: rkkawadkar@chm.vnit.ac.in. MS received 13 ... vent or porogen to form a pre-polymerization complex, followed by .... tered off and the filtrate was analysed for oxalic acid by. UV/VIS ... The experimental binding data were fitted to the.

  2. Computational and Experimental Studies on the Hetero-Diels-Alder ...

    African Journals Online (AJOL)

    NJD

    Additionally, experimental studies carried out on the reactions of these enaminones 1 with sulphene were also found to be in ... reactions of simple enaminoketones with some dienophiles have been ... example, the only reported [4+2] cycloaddition reaction of .... (2a–c, 3a–c) are true ground state minima, verified by second.

  3. The effectiveness of computer-generated 3D animations in inquiry chemistry laboratory

    Science.gov (United States)

    Theall, Rachel Morgan

    It has been shown that students need a molecular-level understanding of substances in order to comprehend chemistry. For solid structures, atomic-level understanding requires students to learn additional and different concepts than for other states of matter. To aid understanding, animations were created to model unit cell structures and depict the properties of unit cells. In order to determine if these animations are helpful to students, they were tested during a laboratory exercise in which students had previously been using model kits and images from textbooks to learn about solid structures. Students evaluated in this study were from two lecture sections of general chemistry, one that routinely used animations during lecture and one that used a more traditional lecture format that did not include animations or models. Twelve laboratory sections of these lectures, taught by six different instructors each teaching two sections, were chosen for participation. One section for each instructor was given the animations as an optional tool for completing the laboratory assignment, which consisted of questions about unit cells and crystal structures. The results of the study indicate that students who looked at the animations performed significantly better on the assignment. For the control group, students who routinely viewed multiple representations of chemistry in lecture performed significantly better on the lab assignment than students in the lecture section where chemistry concepts were only presented on the chalkboard and overhead projector. Students in the traditional lecture section also had significantly less appreciation for the model kits used in the laboratory than students in the other lecture section. Observations of students in the lab combined with statistical results led to the revision of the solid structures investigation. Additional animations were created and inserted into the module that covered areas where students indicated more help was needed

  4. Experimental study on iodine chemistry (EXSI) - Containment experiments with elemental iodine

    International Nuclear Information System (INIS)

    Kaerkelae, T.; Auvinen, A.; Holm, J.; Ekberg, C.; Glaenneskog, H.

    2009-10-01

    The behaviour of iodine during a severe accident has been studied in several experimental programs, ranging from the large-scale PHEBUS FP tests and intermediate-scale ThAI tests to numerous separate effect studies. Oxidation of iodine in gas phase has been one of the greatest remaining uncertainties in iodine behaviour during a severe accident. In this study the possible formation of iodine oxide aerosol due to radiolytic oxidation of gaseous iodine is experimentally tested and the reaction products are analysed. The experimental facility applied in this study is based on the sampling system built at VTT for ISTP program project CHIP conducted IRSN. The experimental facility and the measuring technology are sophisticated and unique in the area of nuclear research as well as in the field of aerosol science. The results from the experiments show an extensive particle formation when ozone and gaseous iodine react with each other. The formed particles were collected on filters, while gaseous iodine was trapped into bubbles. The particles were iodine oxides and the size of particles was approximately 100 nm. The transport of gaseous iodine through the facility decreased when both gaseous iodine and ozone were fed together into facility. Experimental study on radiolytic oxidation of iodine was conducted in co-operation between VTT and Chalmers University of Technology as a part of the NKS-R programs. (author)

  5. Experimental study on iodine chemistry (EXSI) - Containment experiments with elemental iodine

    Energy Technology Data Exchange (ETDEWEB)

    Kaerkelae, T.; Auvinen, A. (VTT Technical Research Centre of Finland (Finland)); Holm, J.; Ekberg, C. (Chalmers Univ. of Technology (Sweden)); Glaenneskog, H. (Vattenfall Power Consultant (Sweden))

    2009-10-15

    The behaviour of iodine during a severe accident has been studied in several experimental programs, ranging from the large-scale PHEBUS FP tests and intermediate-scale ThAI tests to numerous separate effect studies. Oxidation of iodine in gas phase has been one of the greatest remaining uncertainties in iodine behaviour during a severe accident. In this study the possible formation of iodine oxide aerosol due to radiolytic oxidation of gaseous iodine is experimentally tested and the reaction products are analysed. The experimental facility applied in this study is based on the sampling system built at VTT for ISTP program project CHIP conducted IRSN. The experimental facility and the measuring technology are sophisticated and unique in the area of nuclear research as well as in the field of aerosol science. The results from the experiments show an extensive particle formation when ozone and gaseous iodine react with each other. The formed particles were collected on filters, while gaseous iodine was trapped into bubbles. The particles were iodine oxides and the size of particles was approximately 100 nm. The transport of gaseous iodine through the facility decreased when both gaseous iodine and ozone were fed together into facility. Experimental study on radiolytic oxidation of iodine was conducted in co-operation between VTT and Chalmers University of Technology as a part of the NKS-R programs. (author)

  6. Experimental and Computational Techniques in Soft Condensed Matter Physics

    Science.gov (United States)

    Olafsen, Jeffrey

    2010-09-01

    1. Microscopy of soft materials Eric R. Weeks; 2. Computational methods to study jammed Systems Carl F. Schrek and Corey S. O'Hern; 3. Soft random solids: particulate gels, compressed emulsions and hybrid materials Anthony D. Dinsmore; 4. Langmuir monolayers Michael Dennin; 5. Computer modeling of granular rheology Leonardo E. Silbert; 6. Rheological and microrheological measurements of soft condensed matter John R. de Bruyn and Felix K. Oppong; 7. Particle-based measurement techniques for soft matter Nicholas T. Ouellette; 8. Cellular automata models of granular flow G. William Baxter; 9. Photoelastic materials Brian Utter; 10. Image acquisition and analysis in soft condensed matter Jeffrey S. Olafsen; 11. Structure and patterns in bacterial colonies Nicholas C. Darnton.

  7. Experimental magic state distillation for fault-tolerant quantum computing.

    Science.gov (United States)

    Souza, Alexandre M; Zhang, Jingfu; Ryan, Colm A; Laflamme, Raymond

    2011-01-25

    Any physical quantum device for quantum information processing (QIP) is subject to errors in implementation. In order to be reliable and efficient, quantum computers will need error-correcting or error-avoiding methods. Fault-tolerance achieved through quantum error correction will be an integral part of quantum computers. Of the many methods that have been discovered to implement it, a highly successful approach has been to use transversal gates and specific initial states. A critical element for its implementation is the availability of high-fidelity initial states, such as |0〉 and the 'magic state'. Here, we report an experiment, performed in a nuclear magnetic resonance (NMR) quantum processor, showing sufficient quantum control to improve the fidelity of imperfect initial magic states by distilling five of them into one with higher fidelity.

  8. Challenges to Software/Computing for Experimentation at the LHC

    Science.gov (United States)

    Banerjee, Sunanda

    The demands of future high energy physics experiments towards software and computing have led the experiments to plan the related activities as a full-fledged project and to investigate new methodologies and languages to meet the challenges. The paths taken by the four LHC experiments ALICE, ATLAS, CMS and LHCb are coherently put together in an LHC-wide framework based on Grid technology. The current status and understandings have been broadly outlined.

  9. Central Computer Science Concepts to Research-Based Teacher Training in Computer Science: An Experimental Study

    Science.gov (United States)

    Zendler, Andreas; Klaudt, Dieter

    2012-01-01

    The significance of computer science for economics and society is undisputed. In particular, computer science is acknowledged to play a key role in schools (e.g., by opening multiple career paths). The provision of effective computer science education in schools is dependent on teachers who are able to properly represent the discipline and whose…

  10. Pore water chemistry of domestic bentonite for the buffer of a repository: analysis of experimental data

    International Nuclear Information System (INIS)

    Lee, Jae Owan; Cho, Won Jin; Chun, Kwan Sik; Kang, Chul Hyung

    1999-04-01

    Experiments were conducted using synthetic ground water and domestic bentonite. Upon reaction of the bentonite and ground water, ionic concentration, ph and Eh nearly reached a steady-state within a few days. The pore water chemistry was dominated mainly by the mineralogical composition of bentonite. Analytic results showed that sodium, sulfate, and carbonate were major ions, and their concentrations increased to about 4-5 times those of original ground water. The ph increased from 8.1 to 8.9, and the Eh were between 365 mV and 375 mV. The concentration of most dissolved ions increased with increasing bentonite-to-ground water ratio. On the contrary, the ph and Eh were little affected by bentonite-to-ground water ratio. The dependence of ionic concentration upon temperature had different trends with different ions. Little change in the ph occurred up to 80 dg C, and decreased beyond the value of temperature. The Eh rather increased beyond 80 dg C on contrary to ph. (Author). 21 refs., 4 tabs., 18 figs

  11. Experimental Realisation of Elusive Multiple-bonded Aluminium Compounds: A New Horizon in the Aluminium Chemistry.

    Science.gov (United States)

    Inoue, Shigeyoshi; Bag, Prasenjit; Weetman, Catherine

    2018-05-23

    Synthesis and isolation of stable main group compounds featuring multiple bonds has been of keen interest for the last several decades. Multiply bonded complexes were obtained using sterically demanding substituents that provide kinetic and thermodynamic stability. Many of these compounds have unusual structural and electronic properties that challenges the classical concept of covalent multiple bonding. In contrast, analogous aluminium compounds are scarce in spite of its high natural abundance. The parent dialumene (Al2H2) has been calculated to be extremely weak, thus making Al multiple bonds a challenging synthetic target. This review provides an overview of these recent advances in the cutting edge synthetic approaches used to obtain aluminium homo- and heterodiatomic multiply bonded complexes. Additionally, the reactivity of these novel compounds towards various small molecules and reagents will be discussed herein. This review provides an overview on the current progress in aluminium multiple bond chemistry and the careful ligand design required to stabilise these reactive species. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. Critical Test of Some Computational Chemistry Methods for Prediction of Gas-Phase Acidities and Basicities.

    Science.gov (United States)

    Toomsalu, Eve; Koppel, Ilmar A; Burk, Peeter

    2013-09-10

    Gas-phase acidities and basicities were calculated for 64 neutral bases (covering the scale from 139.9 kcal/mol to 251.9 kcal/mol) and 53 neutral acids (covering the scale from 299.5 kcal/mol to 411.7 kcal/mol). The following methods were used: AM1, PM3, PM6, PDDG, G2, G2MP2, G3, G3MP2, G4, G4MP2, CBS-QB3, B1B95, B2PLYP, B2PLYPD, B3LYP, B3PW91, B97D, B98, BLYP, BMK, BP86, CAM-B3LYP, HSEh1PBE, M06, M062X, M06HF, M06L, mPW2PLYP, mPW2PLYPD, O3LYP, OLYP, PBE1PBE, PBEPBE, tHCTHhyb, TPSSh, VSXC, X3LYP. The addition of the Grimmes empirical dispersion correction (D) to B2PLYP and mPW2PLYP was evaluated, and it was found that adding this correction gave more-accurate results when considering acidities. Calculations with B3LYP, B97D, BLYP, B2PLYPD, and PBE1PBE methods were carried out with five basis sets (6-311G**, 6-311+G**, TZVP, cc-pVTZ, and aug-cc-pVTZ) to evaluate the effect of basis sets on the accuracy of calculations. It was found that the best basis sets when considering accuracy of results and needed time were 6-311+G** and TZVP. Among semiempirical methods AM1 had the best ability to reproduce experimental acidities and basicities (the mean absolute error (mae) was 7.3 kcal/mol). Among DFT methods the best method considering accuracy, robustness, and computation time was PBE1PBE/6-311+G** (mae = 2.7 kcal/mol). Four Gaussian-type methods (G2, G2MP2, G4, and G4MP2) gave similar results to each other (mae = 2.3 kcal/mol). Gaussian-type methods are quite accurate, but their downside is the relatively long computational time.

  13. Computational and experimental model of transdermal iontophorethic drug delivery system.

    Science.gov (United States)

    Filipovic, Nenad; Saveljic, Igor; Rac, Vladislav; Graells, Beatriz Olalde; Bijelic, Goran

    2017-11-30

    The concept of iontophoresis is often applied to increase the transdermal transport of drugs and other bioactive agents into the skin or other tissues. It is a non-invasive drug delivery method which involves electromigration and electroosmosis in addition to diffusion and is shown to be a viable alternative to conventional administration routs such as oral, hypodermic and intravenous injection. In this study we investigated, experimentally and numerically, in vitro drug delivery of dexamethasone sodium phosphate to porcine skin. Different current densities, delivery durations and drug loads were investigated experimentally and introduced as boundary conditions for numerical simulations. Nernst-Planck equation was used for calculation of active substance flux through equivalent model of homogeneous hydrogel and skin layers. The obtained numerical results were in good agreement with experimental observations. A comprehensive in-silico platform, which includes appropriate numerical tools for fitting, could contribute to iontophoretic drug-delivery devices design and correct dosage and drug clearance profiles as well as to perform much faster in-silico experiments to better determine parameters and performance criteria of iontophoretic drug delivery. Copyright © 2017 Elsevier B.V. All rights reserved.

  14. Fission Product Experimental Program: Validation and Computational Analysis

    Energy Technology Data Exchange (ETDEWEB)

    Leclaire, N.; Ivanova, T.; Letang, E. [Inst Radioprotect and Surete Nucl, F-92262 Fontenay Aux Roses (France); Girault, E. [CEA Valduc, Serv Rech Neutron and Critcite, 21 - Is-sur-Tille (France); Thro, J. F. [AREVA NC, F-78000 Versailles (France)

    2009-02-15

    From 1998 to 2004, a series of critical experiments referred to as the fission product (FP) experimental program was performed at the Commissariat a l'Energie Atomique Valduc research facility. The experiments were designed by Institut de Radioprotection et de Surete Nucleaire (IRSN) and funded by AREVA NC and IRSN within the French program supporting development of a technical basis for burnup credit validation. The experiments were performed with the following six key fission products encountered in solution either individually or as mixtures: {sup 103}Rh, {sup 133}Cs, {sup nat}Nd, {sup 149}Sm, {sup 152}Sm, and {sup 155}Gd. The program aimed at compensating for the lack of information on critical experiments involving FPs and at establishing a basis for FPs credit validation. One hundred forty-five critical experiments were performed, evaluated, and analyzed with the French CRISTAL criticality safety package and the American SCALE5. 1 code system employing different cross-section libraries. The aim of the paper is to show the experimental data potential to improve the ability to perform validation of full burnup credit calculation. The paper describes three Phases of the experimental program; the results of preliminary evaluation, the calculation, and the sensitivity/uncertainty study of the FP experiments used to validate the APOLLO2-MORET 4 route in the CRISTAL criticality package for burnup credit applications. (authors)

  15. Chemistry of burning the forest floor during the FROSTFIRE experimental burn, interior Alaska, 1999.

    Science.gov (United States)

    J.W. Harden; J.C. Neff; D.V. Sandberg; M.R. Turetsky; R. Ottmar; G. Gleixner; T.L. Fries; K.L. Manies

    2004-01-01

    Wildfires represent one of the most common disturbances in boreal regions, and have the potential to reduce C, N, and Hg stocks in soils while contributing to atmospheric emissions. Organic soil layers of the forest floor were sampled before and after the FROSTFIRE experimental burn in interior Alaska, and were analyzed for bulk density, major and trace elements, and...

  16. Primary water chemistry optimization for extended fuel cycle operation. Results of the 'Duo experimentation' after three cycles

    International Nuclear Information System (INIS)

    Viricel, L.; Andrieu, C.; Segura, J.C.; Rocher, A.; Thomazet, J.; Clinard, M.H.; Dacquait, F.

    2002-01-01

    The primary coolant conditioning in French nuclear power plants is essentially based on the boron-lithium coordinated chemistry, with a target pH of 7.2 at 300 C and a maximum lithium concentration of 2.2 mg/kg. In 1996, EDF 1300 MWe units began operating 18-month fuel cycles, increasing boron concentrations at the beginning of the cycles. Since today the maximum lithium concentration in normal operation is 2.2 mg/kg, extended cycle operation results in a decrease in the pH at the beginning of the cycles, which may possibly lead to deposits in RCS, and particularly on the fuel cladding, and increased dose rates. It has to be noted that today, the fuel assemblies maximum burnup is set at 52 GWd/tU. One solution is to adjust the pH by increasing the lithium content at the beginning of the cycles, which is easy to implement and does not require any modification on the units. Hence, EDF is testing a ''modified'' chemistry regime in the > during 4 fuel cycles, with a maximum authorized lithium content of 3.5 mg/kg at the beginning of the cycles in the Cattenom 2 pilot unit. The Golfech 1 reference unit implements a standard boron-lithium coordination pH 300 7.2. The major goal of the experimentation is to assess the impact of elevated lithium concentrations at the beginning of the cycles on fuel cladding oxide behavior, mass transport and dose rates. This paper presents the results of the first three cycles of the Duo experimentation. (author)

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2016-11-17

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

  18. Lee Pedersen’s work in theoretical and computational chemistry and biochemistry

    OpenAIRE

    Pedersen, Lee G

    2011-01-01

    Nature at the lab level in biology and chemistry can be described by the application of quantum mechanics. In many cases, a reasonable approximation to quantum mechanics is classical mechanics realized through Newton’s equations of motion. Dr. Pedersen began his career using quantum mechanics to describe the properties of small molecular complexes that could serve as models for biochemical systems. To describe large molecular systems required a drop-back to classical means and this led surpri...

  19. Immersive virtual reality in computational chemistry: Applications to the analysis of QM and MM data.

    Science.gov (United States)

    Salvadori, Andrea; Del Frate, Gianluca; Pagliai, Marco; Mancini, Giordano; Barone, Vincenzo

    2016-11-15

    The role of Virtual Reality (VR) tools in molecular sciences is analyzed in this contribution through the presentation of the Caffeine software to the quantum chemistry community. Caffeine, developed at Scuola Normale Superiore, is specifically tailored for molecular representation and data visualization with VR systems, such as VR theaters and helmets. Usefulness and advantages that can be gained by exploiting VR are here reported, considering few examples specifically selected to illustrate different level of theory and molecular representation.

  20. Application and validation of predictive computer programs describing the chemistry of radionuclides in the geosphere

    International Nuclear Information System (INIS)

    Waters, M.; Duffield, J.R.; Griffiths, P.J.F.; Williams, D.R.

    1991-01-01

    Chemval is an international project concerned with improving the data used to model the speciation chemistry of radionuclide migration from underground waste disposal sites. Chemval has two main aims: to produce a reliable database of thermodynamic equilibrium constants for use in such chemical modelling; to perform a series of test-case modelling exercises based upon real site and field data to verify and validate the existing tools used for simulating the chemical speciation and the transport of radionuclides in the environment

  1. Computing the carbonate chemistry of the coral calcifying medium and its response to ocean acidification.

    Science.gov (United States)

    Raybaud, Virginie; Tambutté, Sylvie; Ferrier-Pagès, Christine; Reynaud, Stéphanie; Venn, Alexander A; Tambutté, Éric; Nival, Paul; Allemand, Denis

    2017-07-07

    Critical to determining vulnerability or resilience of reef corals to Ocean Acidification (OA) is a clearer understanding of the extent to which corals can control carbonate chemistry in their Extracellular Calcifying Medium (ECM) where the CaCO 3 skeleton is produced. Here, we employ a mathematical framework to calculate ECM aragonite saturation state (Ω arag.(ECM) ) and carbonate system ion concentration using measurements of calcification rate, seawater characteristics (temperature, salinity and pH) and ECM pH (pH (ECM) ). Our calculations of ECM carbonate chemistry at current-day seawater pH, indicate that Ω arag.(ECM) ranges from ∼10 to 38 (mean 20.41), i.e. about 5 to 6-fold higher than seawater. Accordingly, Dissolved Inorganic Carbon (DIC) and Total Alkalinity (TA) were calculated to be around 3 times higher in the ECM than in seawater. We also assessed the effects of acidification on ECM chemical properties of the coral Stylophora pistillata. At reduced seawater pH our calculations indicate that Ω arag.(ECM) remains almost constant. DIC (ECM) and TA (ECM) gradually increase as seawater pH declines, reaching values about 5 to 6-fold higher than in seawater, respectively for DIC and TA. We propose that these ECM characteristics buffer the effect of acidification and explain why certain corals continue to produce CaCO 3 even when seawater chemistry is less favourable. Copyright © 2017 Elsevier Ltd. All rights reserved.

  2. Integration of Computational and Preparative Techniques to Demonstrate Physical Organic Concepts in Synthetic Organic Chemistry: An Example Using Diels-Alder Reaction

    Science.gov (United States)

    Palmer, David R. J.

    2004-01-01

    The Diels-Alder reaction is used as an example for showing the integration of computational and preparative techniques, which help in demonstrating the physical organic concepts in synthetic organic chemistry. These experiments show that the students should not accept the computational results without questioning them and in many Diels-Alder…

  3. Experimental and computing strategies in advanced material characterization problems

    Energy Technology Data Exchange (ETDEWEB)

    Bolzon, G. [Department of Civil and Environmental Engineering, Politecnico di Milano, piazza Leonardo da Vinci 32, 20133 Milano, Italy gabriella.bolzon@polimi.it (Italy)

    2015-10-28

    The mechanical characterization of materials relies more and more often on sophisticated experimental methods that permit to acquire a large amount of data and, contemporarily, to reduce the invasiveness of the tests. This evolution accompanies the growing demand of non-destructive diagnostic tools that assess the safety level of components in use in structures and infrastructures, for instance in the strategic energy sector. Advanced material systems and properties that are not amenable to traditional techniques, for instance thin layered structures and their adhesion on the relevant substrates, can be also characterized by means of combined experimental-numerical tools elaborating data acquired by full-field measurement techniques. In this context, parameter identification procedures involve the repeated simulation of the laboratory or in situ tests by sophisticated and usually expensive non-linear analyses while, in some situation, reliable and accurate results would be required in real time. The effectiveness and the filtering capabilities of reduced models based on decomposition and interpolation techniques can be profitably used to meet these conflicting requirements. This communication intends to summarize some results recently achieved in this field by the author and her co-workers. The aim is to foster further interaction between engineering and mathematical communities.

  4. Experimental and computing strategies in advanced material characterization problems

    International Nuclear Information System (INIS)

    Bolzon, G.

    2015-01-01

    The mechanical characterization of materials relies more and more often on sophisticated experimental methods that permit to acquire a large amount of data and, contemporarily, to reduce the invasiveness of the tests. This evolution accompanies the growing demand of non-destructive diagnostic tools that assess the safety level of components in use in structures and infrastructures, for instance in the strategic energy sector. Advanced material systems and properties that are not amenable to traditional techniques, for instance thin layered structures and their adhesion on the relevant substrates, can be also characterized by means of combined experimental-numerical tools elaborating data acquired by full-field measurement techniques. In this context, parameter identification procedures involve the repeated simulation of the laboratory or in situ tests by sophisticated and usually expensive non-linear analyses while, in some situation, reliable and accurate results would be required in real time. The effectiveness and the filtering capabilities of reduced models based on decomposition and interpolation techniques can be profitably used to meet these conflicting requirements. This communication intends to summarize some results recently achieved in this field by the author and her co-workers. The aim is to foster further interaction between engineering and mathematical communities

  5. Physical chemistry and the environment

    International Nuclear Information System (INIS)

    Dunning, T.H. Jr.; Garrett, B.C.; Kolb, C.E. Jr.; Shaw, R.W.; Choppin, G.R.; Wagner, A.F.

    1994-08-01

    From the ozone hole and the greenhouse effect to plastics recycling and hazardous waste disposal, society faces a number of issues, the solutions to which require an unprecedented understanding of the properties of molecules. We are coming to realize that the environment is a coupled set of chemical systems, its dynamics determining the welfare of the biosphere and of humans in particular. These chemical systems are governed by fundamental molecular interactions, and they present chemists with an unparalleled challenge. The application of current concepts of molecular behavior and of up-to-date experimental and computational techniques can provide us with insights into the environment that are needed to mitigate past damage, to anticipate the impact of current human activity, and to avoid future insults to the environment. Environmental chemistry encompasses a number of separate, yet interlocking, areas of research. In all of these areas progress is limited by an inadequate understanding of the underlying chemical processes involved. Participation of all chemical approaches -- experimental, theoretical and computational -- and of all disciplines of chemistry -- organic, inorganic, physical, analytical and biochemistry -- will be required to provide the necessary fundamental understanding. The Symposium on ''Physical Chemistry and the Environment'' was designed to bring the many exciting and challenging physical chemistry problems involved in environmental chemistry to the attention of a larger segment of the physical chemistry community

  6. Experimental research of the impact of the dosing of chemical reagents on the dynamic behavior of regulation system of cycle chemistry

    Science.gov (United States)

    Yegoshina, O. V.; Bolshakova, N. A.

    2017-11-01

    Organization of reliable chemical control for maintaining cycle chemistry is one of the most important problems to be solved at the present time the design and operation of thermal power plants. To maintain optimal parameters of cycle chemistry are used automated chemical control system and regulation system of dosing chemical reagents. Reliability and stability analyzer readings largely determine the reliability of the water cycle chemistry. Now the most common reagents are ammonia, alkali and film-forming amines. In this paper are presented the results of studies of the impact of concentration and composition of chemical reagents for readings stability of automatic analyzers and transients time of control systems for cycles chemistry. Research of the impact of chemical reagents on the dynamic behavior of regulation system for cycle chemistry was conducted at the experimental facility of the Department of thermal power stations of the Moscow Engineering Institute. This experimental facility is model of the work of regulation system for cycle chemistry close to the actual conditions on the energy facilities CHP. Analysis of results of the impact of chemical reagent on the dynamic behavior of ammonia and film forming amines dosing systems showed that the film-forming amines dosing system is more inertia. This emphasizes the transition process of the system, in which a half times longer dosing of ammonia. Results of the study can be used to improve the monitoring systems of water chemical treatment.

  7. Heavy enzymes--experimental and computational insights in enzyme dynamics.

    Science.gov (United States)

    Swiderek, Katarzyna; Ruiz-Pernía, J Javier; Moliner, Vicent; Tuñón, Iñaki

    2014-08-01

    The role of protein motions in the chemical step of enzyme-catalyzed reactions is the subject of an open debate in the scientific literature. The systematic use of isotopically substituted enzymes has been revealed as a useful tool to quantify the role of these motions. According to the Born-Oppenheimer approximation, changing the mass of the protein does not change the forces acting on the system but alters the frequencies of the protein motions, which in turn can affect the rate constant. Experimental and theoretical studies carried out in this field are presented in this article and discussed in the framework of Transition State Theory. Copyright © 2014 Elsevier Ltd. All rights reserved.

  8. Combined experimental and computational study of the energetics of methylindoles

    International Nuclear Information System (INIS)

    Ribeiro da Silva, Manuel A.V.; Cabral, Joana I.T.A.; Gomes, Jose R.B.

    2009-01-01

    In order to understand the influence of the methyl group in the stability of the indole unit, the standard (p 0 =0.1MPa) molar enthalpies of formation of 1-, 2-, and 3-methylindoles, in the gaseous phase, were determined at T = 298.15 K. For that, combustion calorimetry was used to determine the massic energies of combustion and consequently the standard molar enthalpies of formation in the condensed phase, and Calvet microcalorimetry was employed to measure the standard molar enthalpy of phase transition (vaporization for the liquid 1-methylindole and sublimation for the other two solid compounds). The G3(MP2)//B3LYP composite approach was used to calculate the gas-phase enthalpies of formation, at T = 298.15 K, of all possible single methylated indoles using four different working reactions. The enthalpies calculated for the 1-, 2-, and 3-methylindoles are in excellent agreement with the values derived from the experimental work.

  9. Connecting the virtual world of computers to the real world of medicinal chemistry.

    Science.gov (United States)

    Glen, Robert C

    2011-03-01

    Drug discovery involves the simultaneous optimization of chemical and biological properties, usually in a single small molecule, which modulates one of nature's most complex systems: the balance between human health and disease. The increased use of computer-aided methods is having a significant impact on all aspects of the drug-discovery and development process and with improved methods and ever faster computers, computer-aided molecular design will be ever more central to the discovery process.

  10. Electron tunneling in chemistry

    International Nuclear Information System (INIS)

    Zamaraev, K.I.; Khajrutdinov, R.F.; Zhdanov, V.P.; Molin, Yu.N.

    1985-01-01

    Results of experimental and theoretical investigations are outlined systematically on electron tunnelling in chemical reactions. Mechanism of electron transport to great distances is shown to be characteristic to chemical compounds of a wide range. The function of tunnel reactions is discussed for various fields of chemistry, including radiation chemistry, electrochemistry, chemistry of solids, chemistry of surface and catalysis

  11. "Named Small but Doing Great": An Investigation of Small-Scale Chemistry Experimentation for Effective Undergraduate Practical Work

    Science.gov (United States)

    Tesfamariam, Gebrekidan Mebrahtu; Lykknes, Annette; Kvittingen, Lise

    2017-01-01

    In theory, practical work is an established part of university-level chemistry courses. However, mainly due to budget constraints, large class size, time constraints and inadequate teacher preparations, practical activities are frequently left out from chemistry classroom instruction in most developing countries. Small-scale chemistry (SSC)…

  12. Experimental and computational development of a natural breast phantom for dosimetry studies

    International Nuclear Information System (INIS)

    Nogueira, Luciana B.; Campos, Tarcisio P.R.

    2013-01-01

    This paper describes the experimental and computational development of a natural breast phantom, anthropomorphic and anthropometric for studies in dosimetry of brachytherapy and teletherapy of breast. The natural breast phantom developed corresponding to fibroadipose breasts of women aged 30 to 50 years, presenting radiographically medium density. The experimental breast phantom was constituted of three tissue-equivalents (TE's): glandular TE, adipose TE and skin TE. These TE's were developed according to chemical composition of human breast and present radiological response to exposure. Completed the construction of experimental breast phantom this was mounted on a thorax phantom previously developed by the research group NRI/UFMG. Then the computational breast phantom was constructed by performing a computed tomography (CT) by axial slices of the chest phantom. Through the images generated by CT a computational model of voxels of the thorax phantom was developed by SISCODES computational program, being the computational breast phantom represented by the same TE's of the experimental breast phantom. The images generated by CT allowed evaluating the radiological equivalence of the tissues. The breast phantom is being used in studies of experimental dosimetry both in brachytherapy as in teletherapy of breast. Dosimetry studies by MCNP-5 code using the computational model of the phantom breast are in progress. (author)

  13. Experimental and computational studies of electromagnetic cloaking at microwaves

    Science.gov (United States)

    Wang, Xiaohui

    An invisibility cloak is a device that can hide the target by enclosing it from the incident radiation. This intriguing device has attracted a lot of attention since it was first implemented at a microwave frequency in 2006. However, the problems of existing cloak designs prevent them from being widely applied in practice. In this dissertation, we try to remove or alleviate the three constraints for practical applications imposed by loosy cloaking media, high implementation complexity, and small size of hidden objects compared to the incident wavelength. To facilitate cloaking design and experimental characterization, several devices and relevant techniques for measuring the complex permittivity of dielectric materials at microwave frequencies are developed. In particular, a unique parallel plate waveguide chamber has been set up to automatically map the electromagnetic (EM) field distribution for wave propagation through the resonator arrays and cloaking structures. The total scattering cross section of the cloaking structures was derived based on the measured scattering field by using this apparatus. To overcome the adverse effects of lossy cloaking media, microwave cloaks composed of identical dielectric resonators made of low loss ceramic materials are designed and implemented. The effective permeability dispersion was provided by tailoring dielectric resonator filling fractions. The cloak performances had been verified by full-wave simulation of true multi-resonator structures and experimental measurements of the fabricated prototypes. With the aim to reduce the implementation complexity caused by metamaterials employment for cloaking, we proposed to design 2-D cylindrical cloaks and 3-D spherical cloaks by using multi-layer ordinary dielectric material (epsilon r>1) coating. Genetic algorithm was employed to optimize the dielectric profiles of the cloaking shells to provide the minimum scattering cross sections of the cloaked targets. The designed cloaks can

  14. Advanced Computational and Experimental Techniques for Nacelle Liner Performance Evaluation

    Science.gov (United States)

    Gerhold, Carl H.; Jones, Michael G.; Brown, Martha C.; Nark, Douglas

    2009-01-01

    The Curved Duct Test Rig (CDTR) has been developed to investigate sound propagation through a duct of size comparable to the aft bypass duct of typical aircraft engines. The axial dimension of the bypass duct is often curved and this geometric characteristic is captured in the CDTR. The semiannular bypass duct is simulated by a rectangular test section in which the height corresponds to the circumferential dimension and the width corresponds to the radial dimension. The liner samples are perforate over honeycomb core and are installed on the side walls of the test section. The top and bottom surfaces of the test section are acoustically rigid to simulate a hard wall bifurcation or pylon. A unique feature of the CDTR is the control system that generates sound incident on the liner test section in specific modes. Uniform air flow, at ambient temperature and flow speed Mach 0.275, is introduced through the duct. Experiments to investigate configuration effects such as curvature along the flow path on the acoustic performance of a sample liner are performed in the CDTR and reported in this paper. Combinations of treated and acoustically rigid side walls are investigated. The scattering of modes of the incident wave, both by the curvature and by the asymmetry of wall treatment, is demonstrated in the experimental results. The effect that mode scattering has on total acoustic effectiveness of the liner treatment is also shown. Comparisons of measured liner attenuation with numerical results predicted by an analytic model based on the parabolic approximation to the convected Helmholtz equation are reported. The spectra of attenuation produced by the analytic model are similar to experimental results for both walls treated, straight and curved flow path, with plane wave and higher order modes incident. The numerical model is used to define the optimized resistance and reactance of a liner that significantly improves liner attenuation in the frequency range 1900-2400 Hz. A

  15. Effect of Computer-Based Video Games on Children: An Experimental Study

    Science.gov (United States)

    Chuang, Tsung-Yen; Chen, Wei-Fan

    2009-01-01

    This experimental study investigated whether computer-based video games facilitate children's cognitive learning. In comparison to traditional computer-assisted instruction (CAI), this study explored the impact of the varied types of instructional delivery strategies on children's learning achievement. One major research null hypothesis was…

  16. An Experimental Study into the use of computers for teaching of ...

    African Journals Online (AJOL)

    This study was an experimental study which sought to establish how English language teachers used computers for teaching composition writing at Prince Edward High School in Harare. The findings of the study show that computers were rarely used in the teaching of composition despite the observation that the school ...

  17. Experimental and computational study on the thermochemistry of ethylpiperidines

    International Nuclear Information System (INIS)

    Ribeiro da Silva, Manuel A.V.; Cabral, Joana I.T.A.; Gomes, Jose R.B.

    2006-01-01

    The standard (p o =0.1MPa) massic energies of combustion in oxygen of 1-ethylpiperidine and 2-ethylpiperidine, both in the liquid phase, were measured at T=298.15K by static bomb calorimetry. These values were used to derive the standard molar enthalpies of combustion and the standard molar enthalpies of formation, in the condensed phase, for these compounds. Further, the standard molar enthalpies of vaporization, at T=298.15K, of these two ethylpiperidine isomers were determined by Calvet microcalorimetry. The combustion calorimetry results together with those from the Calvet microcalorimetry, were used to derive the standard molar enthalpies of formation, at T=298.15K, in the gaseous phase.-Δ c H m o (l)/(kJ.mol -1 )Δ l g H m o /(kJ.mol -1 )1-Ethylpiperidine4776.8+/- 1.639.44+/-0.652-Ethylpiperidine4740.3+/-1.548.22+/-0.89 In parallel, theoretical calculations have been carried out for all the ethylpiperidine isomers, enabling the estimation of gas-phase enthalpies of formation for these compounds. The comparison with the present experimental data is very good and, thus, supports the quality of the results calculated for the 3-ethyl and 4-ethylpiperidines.

  18. Helicopter noise in hover: Computational modelling and experimental validation

    Science.gov (United States)

    Kopiev, V. F.; Zaytsev, M. Yu.; Vorontsov, V. I.; Karabasov, S. A.; Anikin, V. A.

    2017-11-01

    The aeroacoustic characteristics of a helicopter rotor are calculated by a new method, to assess its applicability in assessing rotor performance in hovering. Direct solution of the Euler equations in a noninertial coordinate system is used to calculate the near-field flow around the spinning rotor. The far-field noise field is calculated by the Ffowcs Williams-Hawkings (FW-H) method using permeable control surfaces that include the blade. For a multiblade rotor, the signal obtained is duplicated and shifted in phase for each successive blade. By that means, the spectral characteristics of the far-field noise may be obtained. To determine the integral aerodynamic characteristics of the rotor, software is written to calculate the thrust and torque characteristics from the near-field flow solution. The results of numerical simulation are compared with experimental acoustic and aerodynamic data for a large-scale model of a helicopter main rotor in an open test facility. Two- and four-blade configurations of the rotor are considered, in different hover conditions. The proposed method satisfactorily predicts the aerodynamic characteristics of the blades in such conditions and gives good estimates for the first harmonics of the noise. That permits the practical use of the proposed method, not only for hovering but also for forward flight.

  19. Computational reverse shoulder prosthesis model: Experimental data and verification.

    Science.gov (United States)

    Martins, A; Quental, C; Folgado, J; Ambrósio, J; Monteiro, J; Sarmento, M

    2015-09-18

    The reverse shoulder prosthesis aims to restore the stability and function of pathological shoulders, but the biomechanical aspects of the geometrical changes induced by the implant are yet to be fully understood. Considering a large-scale musculoskeletal model of the upper limb, the aim of this study is to evaluate how the Delta reverse shoulder prosthesis influences the biomechanical behavior of the shoulder joint. In this study, the kinematic data of an unloaded abduction in the frontal plane and an unloaded forward flexion in the sagittal plane were experimentally acquired through video-imaging for a control group, composed of 10 healthy shoulders, and a reverse shoulder group, composed of 3 reverse shoulders. Synchronously, the EMG data of 7 superficial muscles were also collected. The muscle force sharing problem was solved through the minimization of the metabolic energy consumption. The evaluation of the shoulder kinematics shows an increase in the lateral rotation of the scapula in the reverse shoulder group, and an increase in the contribution of the scapulothoracic joint to the shoulder joint. Regarding the muscle force sharing problem, the musculoskeletal model estimates an increased activity of the deltoid, teres minor, clavicular fibers of the pectoralis major, and coracobrachialis muscles in the reverse shoulder group. The comparison between the muscle forces predicted and the EMG data acquired revealed a good correlation, which provides further confidence in the model. Overall, the shoulder joint reaction force was lower in the reverse shoulder group than in the control group. Copyright © 2015 Elsevier Ltd. All rights reserved.

  20. Electrochemistry of moexipril: experimental and computational approach and voltammetric determination.

    Science.gov (United States)

    Taşdemir, Hüdai I; Kiliç, E

    2014-09-01

    The electrochemistry of moexipril (MOE) was studied by electrochemical methods with theoretical calculations performed at B3LYP/6-31 + G (d)//AM1. Cyclic voltammetric studies were carried out based on a reversible and adsorption-controlled reduction peak at -1.35 V on a hanging mercury drop electrode (HMDE). Concurrently irreversible diffusion-controlled oxidation peak at 1.15 V on glassy carbon electrode (GCE) was also employed. Potential values are according to Ag/AgCI, (3.0 M KCI) and measurements were performed in Britton-Robinson buffer of pH 5.5. Tentative electrode mechanisms were proposed according to experimental results and ab-initio calculations. Square-wave adsorptive stripping voltammetric methods have been developed and validated for quantification of MOE in pharmaceutical preparations. Linear working range was established as 0.03-1.35 microM for HMDE and 0.2-20.0 microM for GCE. Limit of quantification (LOQ) was calculated to be 0.032 and 0.47 microM for HMDE and GCE, respectively. Methods were successfully applied to assay the drug in tablets by calibration and standard addition methods with good recoveries between 97.1% and 106.2% having relative standard deviation less than 10%.

  1. Experimental and computational thermochemical study of 3-hydroxypropanenitrile

    International Nuclear Information System (INIS)

    Roux, Maria Victoria; Notario, Rafael; Velez, Ederley; Temprado, Manuel; Guerrero, Andres; Verevkin, Sergey P.; Quijano, Jairo; Gaviria, Jair

    2007-01-01

    This paper reports the values of the standard (p 0 = 0.1 MPa) molar enthalpy of formation in the gas phase, at T = 298.15 K, for 3-hydroxypropanenitrile derived from the respective enthalpy of combustion in oxygen, measured by static bomb combustion calorimetry and the standard molar enthalpy of vaporization, at T = 298.15 K, determined using the transference (transpiration) method in a saturated N 2 stream, the value of the gas-phase enthalpy of formation being Δ f H m 0 (g)=-(91.2±1.4)kJ.mol -1 . Furthermore, we have performed high-level ab initio molecular orbital calculations at the G3 level. Four different conformations corresponding to local minima of the potential energy surface have been found for 3-hydroxypropanenitrile. The optimised molecular and electronic structure of the most stable conformer of 3-hydroxypropanenitrile shows a gauche arrangement with a weak intramolecular hydrogen bond from OH hydrogen to the π-bond charge cloud of the nitrile group. The calculated values for the enthalpy of formation of the most stable conformer using atomization and isodesmic bond separation reactions, -94.7 and -95.0 kJ . mol -1 , respectively, are in very good agreement with the experimental value

  2. Experimental evidence for the involvement of dinuclear alkynylcopper(I) complexes in alkyne-azide chemistry.

    Science.gov (United States)

    Buckley, Benjamin R; Dann, Sandra E; Heaney, Harry

    2010-06-01

    Dinuclear alkynylcopper(I) ladderane complexes are prepared by a robust and simple protocol involving the reduction of Cu(2)(OH)(3)OAc or Cu(OAc)(2) by easily oxidised alcohols in the presence of terminal alkynes; they function as efficient catalysts in copper-catalysed alkyne-azide cycloaddition reactions as predicted by the Ahlquist-Fokin calculations. The same copper(I) catalysts are formed during reactions by using the Sharpless-Fokin protocol. The experimental results also provide evidence that sodium ascorbate functions as a base to deprotonate terminal alkynes and additionally give a convincing alternative explanation for the fact that the Cu(I)-catalysed reactions of certain 1,3-diazides with phenylacetylene give bis(triazoles) as the major products. The same dinuclear alkynylcopper(I) complexes also function as catalysts in cycloaddition reactions of azides with 1-iodoalkynes.

  3. Comprehensive Mechanisms for Combustion Chemistry: An Experimental and Numerical Study with Emphasis on Applied Sensitivity Analysis

    Energy Technology Data Exchange (ETDEWEB)

    Dryer, Frederick L.

    2009-04-10

    This project was an integrated experimental/numerical effort to study pyrolysis and oxidation reactions and mechanisms for small-molecule hydrocarbon structures under conditions representative of combustion environments. The experimental aspects of the work were conducted in large-diameter flow reactors, at 0.3 to 18 atm pressure, 500 to 1100 K temperature, and 10-2 to 2 seconds reaction time. Experiments were also conducted to determine reference laminar flame speeds using a premixed laminar stagnation flame experiment and particle image velocimetry, as well as pressurized bomb experiments. Flow reactor data for oxidation experiments include: (1)adiabatic/isothermal species time-histories of a reaction under fixed initial pressure, temperature, and composition; to determine the species present after a fixed reaction time, initial pressure; (2)species distributions with varying initial reaction temperature; (3)perturbations of a well-defined reaction systems (e.g. CO/H2/O2 or H2/O2)by the addition of small amounts of an additive species. Radical scavenging techniques are applied to determine unimolecular decomposition rates from pyrolysis experiments. Laminar flame speed measurements are determined as a function of equivalence ratio, dilution, and unburned gas temperature at 1 atm pressure. Hierarchical, comprehensive mechanistic construction methods were applied to develop detailed kinetic mechanisms which describe the measurements and literature kinetic data. Modeling using well-defined and validated mechanisms for the CO/H2/Oxidant systems and perturbations of oxidation experiments by small amounts of additives were also used to derive absolute reaction rates and to investigate the compatibility of published elementary kinetic and thermochemical information. Numerical tools were developed and applied to assess the importance of individual elementary reactions to the predictive performance of the

  4. Analytical chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Choi, Jae Seong

    1993-02-15

    This book is comprised of nineteen chapters, which describes introduction of analytical chemistry, experimental error and statistics, chemistry equilibrium and solubility, gravimetric analysis with mechanism of precipitation, range and calculation of the result, volume analysis on general principle, sedimentation method on types and titration curve, acid base balance, acid base titration curve, complex and firing reaction, introduction of chemical electro analysis, acid-base titration curve, electrode and potentiometry, electrolysis and conductometry, voltammetry and polarographic spectrophotometry, atomic spectrometry, solvent extraction, chromatograph and experiments.

  5. Analytical chemistry

    International Nuclear Information System (INIS)

    Choi, Jae Seong

    1993-02-01

    This book is comprised of nineteen chapters, which describes introduction of analytical chemistry, experimental error and statistics, chemistry equilibrium and solubility, gravimetric analysis with mechanism of precipitation, range and calculation of the result, volume analysis on general principle, sedimentation method on types and titration curve, acid base balance, acid base titration curve, complex and firing reaction, introduction of chemical electro analysis, acid-base titration curve, electrode and potentiometry, electrolysis and conductometry, voltammetry and polarographic spectrophotometry, atomic spectrometry, solvent extraction, chromatograph and experiments.

  6. Computations for the 1:5 model of the THTR pressure vessel compared with experimental results

    International Nuclear Information System (INIS)

    Stangenberg, F.

    1972-01-01

    In this report experimental results measured at the 1:5-model of the prestressed concrete pressure vessel of the THTR-nuclear power station Schmehausen in 1971, are compared with the results of axis-symmetrical computations. Linear-elastic computations were performed as well as approximate computations for overload pressures taking into consideration the influences of the load history (prestressing, temperature, creep) and the effects of the steel components. (orig.) [de

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

    Science.gov (United States)

    Marvin, Christopher Wayne

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

  8. Structural and Thermodynamic Properties of the Argon Dimer: A Computational Chemistry Exercise in Quantum and Statistical Mechanics

    Science.gov (United States)

    Halpern, Arthur M.

    2010-01-01

    Using readily available computational applications and resources, students can construct a high-level ab initio potential energy surface (PES) for the argon dimer. From this information, they can obtain detailed molecular constants of the dimer, including its dissociation energy, which compare well with experimental determinations. Using both…

  9. Modeling and experimental validation of CO heterogeneous chemistry and electrochemistry in solid oxide fuel cells

    Energy Technology Data Exchange (ETDEWEB)

    Yurkiv, Vitaly

    2010-12-17

    In the present work experimental and numerical modeling studies of the heterogeneously catalyzed and electrochemical oxidation of CO at Nickel/yttria-stabilized zirconia (YSZ) solid oxide fuel cell (SOFC) anode systems were performed to evaluate elementary charge-transfer reaction mechanisms taking place at the three-phase boundary of CO/CO{sub 2} gas-phase, Ni electrode, and YSZ electrolyte. Temperature-programmed desorption and reaction experiments along with density functional theory calculations were performed to determine adsorption/desorption and surface diffusion kinetics as well as thermodynamic data for the CO/CO{sub 2}/Ni and CO/CO{sub 2}/YSZ systems. Based on these data elementary reaction based models with four different charge transfer mechanisms for the electrochemical CO oxidation were developed and applied in numerical simulations of literature experimental electrochemical data such as polarization curves and impedance spectra. Comparison between simulation and experiment demonstrated that only one of the four charge transfer mechanisms can consistently reproduce the electrochemical data over a wide range of operating temperatures and CO/CO{sub 2} gas compositions. (orig.) [German] In der vorliegenden Arbeit wurden experimentelle und numerische Untersuchungen zur heterogen katalysierten und elektrochemischen Oxidation von CO an Anodensystemen (bestehend aus Nickel und yttriumdotiertem Zirkoniumdioxid, YSZ) von Festoxidbrennstoffzellen (engl. Solid Oxide Fuel Cells, SOFCs) ausgefuehrt, um den mikroskopischen Mechanismus der an der CO/CO{sub 2}-Gasphase/Ni-Elektrode/YSZ-Elektrolyt- Dreiphasen-Grenzflaeche ablaufenden Ladungsuebertragungsreaktion aufzuklaeren. Temperaturprogrammierte Desorptionsmessungen (TPD) und Temperaturprogrammierte Reaktionsmessungen (TPR) sowie Dichtefunktionaltheorierechnungen wurden ausgefuehrt, um adsorptions-, desorptions- und reaktionskinetische sowie thermodynamische Daten fuer die CO/CO{sub 2}/Ni- und CO/CO{sub 2}/YSZ

  10. Experimental pain leads to reorganisation of trapezius electromyography during computer work with active and passive pauses

    DEFF Research Database (Denmark)

    Samani, Afshin; Holtermann, Andreas; Søgaard, Karen

    2009-01-01

    The aim of this laboratory study was to investigate acute effects of experimental muscle pain on spatial electromyographic (EMG) activity of the trapezius muscle during computer work with active and passive pauses. Twelve healthy male subjects performed four sessions of computer work for 2 min...... in one day, with passive (relax) and active (30% maximum voluntary contraction of shoulder elevation) pauses given every 40 s without and with presence of experimental pain. Surface EMG signals were recorded from four parts of the trapezius. The centroid of exposure variation analysis along the time axis...... was lower during computer work with active pauses when compared with passive one in all muscle parts (P

  11. Instrumentation, computer software and experimental techniques used in low-frequency internal friction studies at WNRE

    International Nuclear Information System (INIS)

    Sprugmann, K.W.; Ritchie, I.G.

    1980-04-01

    A detailed and comprehensive account of the equipment, computer programs and experimental methods developed at the Whiteshell Nuclear Research Estalbishment for the study of low-frequency internal friction is presented. Part 1 describes the mechanical apparatus, electronic instrumentation and computer software, while Part II describes in detail the laboratory techniques and various types of experiments performed together with data reduction and analysis. Experimental procedures for the study of internal friction as a function of temperature, strain amplitude or time are described. Computer control of these experiments using the free-decay technique is outlined. In addition, a pendulum constant-amplitude drive system is described. (auth)

  12. Emerging Trends in Heart Valve Engineering: Part IV. Computational Modeling and Experimental Studies.

    Science.gov (United States)

    Kheradvar, Arash; Groves, Elliott M; Falahatpisheh, Ahmad; Mofrad, Mohammad K; Hamed Alavi, S; Tranquillo, Robert; Dasi, Lakshmi P; Simmons, Craig A; Jane Grande-Allen, K; Goergen, Craig J; Baaijens, Frank; Little, Stephen H; Canic, Suncica; Griffith, Boyce

    2015-10-01

    In this final portion of an extensive review of heart valve engineering, we focus on the computational methods and experimental studies related to heart valves. The discussion begins with a thorough review of computational modeling and the governing equations of fluid and structural interaction. We then move onto multiscale and disease specific modeling. Finally, advanced methods related to in vitro testing of the heart valves are reviewed. This section of the review series is intended to illustrate application of computational methods and experimental studies and their interrelation for studying heart valves.

  13. Long-term water chemistry database, Little River Experimental Watershed, southeast Coastal Plain, United States

    Science.gov (United States)

    Feyereisen, G. W.; Lowrance, R.; Strickland, T. C.; Sheridan, J. M.; Hubbard, R. K.; Bosch, D. D.

    2007-09-01

    A water quality sampling program was initiated in 1974 by the U.S. Department of Agriculture Agricultural Research Service on the 334 km2 Little River Experimental Watershed (LREW) near Tifton in south Georgia to monitor the effects of changing land use and agricultural practices over time and to support development of simulation models capable of predicting future impacts of agricultural land use and management changes. Stream samples were taken on a weekly or more frequent basis and were analyzed for chloride, ammonium nitrogen, nitrate plus nitrite nitrogen, total kjeldahl nitrogen, total phosphorus, and dissolved molybdate reactive phosphorus. Monitoring began in 1974 on the entire watershed and four nested subwatersheds, ranging in size from 16.7 to 114.9 km2, and continues until present. Partial records of 7, 10, and 19 years exist for three additional subwatersheds. Suspended solids data are available for all eight subwatersheds for 1974-1978 and 1979-1981, three subwatersheds for 1982-1986, and all eight subwatersheds again beginning in the year 2000. The concentration and associated load data are being published on the LREW database anonymous ftp site (ftp://www.tiftonars.org/).

  14. Effect of Peer-Led Team Learning (PLTL) on Student Achievement, Attitude, and Self-Concept in College General Chemistry in Randomized and Quasi Experimental Designs

    Science.gov (United States)

    Chan, Julia Y. K.; Bauer, Christopher F.

    2015-01-01

    This study investigated exam achievement and affective characteristics of students in general chemistry in a fully-randomized experimental design, contrasting Peer-Led Team Learning (PLTL) participation with a control group balanced for time-on-task and study activity. This study population included two independent first-semester courses with…

  15. DIWA trademark. AREVA's approach of intelligent computer-aided support of water chemistry monitoring in power plants

    International Nuclear Information System (INIS)

    Fandrich, Joerg

    2011-01-01

    The complexity of power plant operation makes stringent demands on the chemical quality of the coolant in process systems and loops. Optimal water chemistry ensures high corrosion resistance of these systems and is thus essential for safe and economic long term plant operation. The market offers a huge variety of commercial software packages for water chemistry control. Most of these computer programs have to be considered as data analysis or, respectively, data acquisition programs. Some of them require manual data input (Laboratory Information Management Systems), others are capable of performing a fully automated data acquisition. However, the plant operator typically is left alone with the actual interpretation of all collected and validated data, which would be the main characteristic feature of an analysis (or monitoring) system. The data validation is typical being performed by means of numerical methods in the broadest sense. This activity requires a long working experience and specific skills by the plant chemistry operator. True diagnostic systems need to be significantly more advanced. They contain the capability of data interpretation and derivation of specific diagnoses. This is combined with additional explanations on how the diagnoses were derived. Additionally, further recommendations are offered on how to proceed to reach the normal operational behavior as soon as possible. AREVA's DIWA trademark system features a fuzzy logic expert system that is based on expert knowledge. It is built on symptoms, which are combined in rules as part of the fuzzy tool set. These components can be edited without programming knowledge, which significantly reduces training efforts. It makes the system more robust, more compact and simpler compared to other so-called expert systems. DIWA trademark represents the knowledge in a natural way, in which other conventional expert system may have difficulties or need a larger set of rule algorithms. (orig.)

  16. Photorefractive and computational holography in the experimental generation of Airy beams

    Science.gov (United States)

    Suarez, Rafael A. B.; Vieira, Tarcio A.; Yepes, Indira S. V.; Gesualdi, Marcos R. R.

    2016-05-01

    In this paper, we present the experimental generation of Airy beams via computational and photorefractive holography. Experimental generation of Airy beams using conventional optical components presents several difficulties and a practically infeasible. Thus, the optical generation of Airy beams has been made from the optical reconstruction of a computer generated hologram implemented by a spatial light modulator. In the photorefractive holography technique, being used for the first time to our knowledge, the hologram of an Airy beam is constructed (recorded) and reconstructed (read) optically in a nonlinear photorefractive medium. The Airy beam experimental realization was made by a setup of computational and photorefractive holography using a photorefractive Bi12 TiO20 crystal as holographic recording medium. Airy beams and Airy beam arrays were obtained experimentally in accordance with the predicted theory; with excellent prospects for applications in optical trapping and optical communications systems.

  17. Experimental and computational evaluation of area selectively immobilized horseradish peroxidase in a microfluidic device

    DEFF Research Database (Denmark)

    Hoffmann, Christian; Pereira Rosinha Grundtvig, Ines; Thrane, Joachim

    2017-01-01

    experimentally and by computational fluid dynamics (CFD) simulations. Ultimately, such a correlation would lead to faster development through computational pre-screening and optimized experimental design.In this proof-of-concept study, microreactors were prepared in a 2-step curing process of an off......-stoichiometric thiol-ene-epoxy (OSTE+) mixture employing both a thiol-ene (TEC) and a thiol-epoxy curing reaction. Subsequent surface functionalization of the remaining thiol groups on the reactor surface through stenciled photoinitiated TEC enabled the preparation of specific surface patterns in the reactor. Patterns...... as obtained from experimental determination. This good agreement between the obtained experimental and computational results confirmed the high potential of CFD models for predicting and optimizing the biocatalytic performance of such a reactor....

  18. Chemistry of burning the forest floor during the FROSTFIRE experimental burn, interior Alaska, 1999

    Science.gov (United States)

    Harden, J.W.; Neff, J.C.; Sandberg, D.V.; Turetsky, M.R.; Ottmar, R.; Gleixner, G.; Fries, T.L.; Manies, K.L.

    2004-01-01

    Wildfires represent one of the most common disturbances in boreal regions, and have the potential to reduce C, N, and Hg stocks in soils while contributing to atmospheric emissions. Organic soil layers of the forest floor were sampled before and after the FROSTFIRE experimental burn in interior Alaska, and were analyzed for bulk density, major and trace elements, and organic compounds. Concentrations of carbon, nutrients, and several major and trace elements were significantly altered by the burn. Emissions of C, N, and Hg, estimated from chemical mass balance equations using Fe, Al, and Si as stable constituents, indicated that 500 to 900 g C and up to 0 to 4 ?? 10-4 g Hg/M2 were lost from the site. Calculations of nitrogen loss range from -4 to +6 g/m2 but were highly variable (standard deviation 19), with some samples showing increased N concentrations post-burn potentially from canopy ash. Noncombustible major nutrients such as Ca and K also were inherited from canopy ash. Thermogravimetry indicates a loss of thermally labile C and increase of lignin-like C in char and ash relative to unburned counterparts. Overall, atmospheric impacts of boreal fires include large emissions of C, N and Hg that vary greatly as a function of severe fire weather and its access to deep organic layers rich in C, N, and Hg. In terrestrial systems, burning rearranges the vertical distribution of nutrients in fuels and soils, the proximity of nutrients and permafrost to surface biota, and the chemical composition of soil including its nutrient and organic constituents, all of which impact C cycling. Copyright 2004 by the American Geophysical Union.

  19. Matched molecular pair-based data sets for computer-aided medicinal chemistry

    Science.gov (United States)

    Bajorath, Jürgen

    2014-01-01

    Matched molecular pairs (MMPs) are widely used in medicinal chemistry to study changes in compound properties including biological activity, which are associated with well-defined structural modifications. Herein we describe up-to-date versions of three MMP-based data sets that have originated from in-house research projects. These data sets include activity cliffs, structure-activity relationship (SAR) transfer series, and second generation MMPs based upon retrosynthetic rules. The data sets have in common that they have been derived from compounds included in the ChEMBL database (release 17) for which high-confidence activity data are available. Thus, the activity data associated with MMP-based activity cliffs, SAR transfer series, and retrosynthetic MMPs cover the entire spectrum of current pharmaceutical targets. Our data sets are made freely available to the scientific community. PMID:24627802

  20. Characterization of sodium stibogluconate by online liquid separation cell technology monitored by ICPMS and ESMS and computational chemistry

    DEFF Research Database (Denmark)

    Hansen, Helle Rusz; Hansen, Claus; Kepp, Kasper Planeta

    2008-01-01

    High-performance liquid chromatography (HPLC), mass spectrometry (MS), and computational chemistry has been applied to resolve the composition and structure of the Sb species present in dilutions of Pentostam, a first-line treatment drug against Leishmania parasites. Using HPLC-inductively coupled......(V)-glyconate complexes of various stoichiometry (1:1, 1:2, 1:3, 2:2, 2:3, 2:4, 3:3, 3:4). The 1:1 complex became the most abundant low molecular mass Sb(V) complex with dilution time. A novel mixed-mode chromatographic system was applied in order to separate complexes of various stoichiometry and isomers. Density...

  1. Combinatorial computational chemistry approach of tight-binding quantum chemical molecular dynamics method to the design of the automotive catalysts

    International Nuclear Information System (INIS)

    Ito, Yuki; Jung, Changho; Luo, Yi; Koyama, Michihisa; Endou, Akira; Kubo, Momoji; Imamura, Akira; Miyamoto, Akira

    2006-01-01

    Recently, we have developed a new tight-binding quantum chemical molecular dynamics program 'Colors' for combinatorial computational chemistry approach. This methodology is based on our original tight-binding approximation and realized over 5000 times acceleration compared to the conventional first-principles molecular dynamics method. In the present study, we applied our new program to the simulations on various realistic large-scale models of the automotive three-way catalysts, ultrafine Pt particle/CeO 2 (111) support. Significant electron transfer from the Pt particle to the CeO 2 (111) surface was observed and it was found to strongly depend on the size of the Pt particle. Furthermore, our simulation results suggest that the reduction of the Ce atom due to the electron transfer from the Pt particle to the CeO 2 surface is a main reason for the strong interaction of the Pt particle and CeO 2 (111) support

  2. A computer code (MONA) for pH and chemistry evaluation in the secondary system water of PWR

    International Nuclear Information System (INIS)

    Nordmann, F.

    1983-01-01

    Many corrosion phenomena of the PWR secondary system materials, strongly depend on the pH of the fluid. On operating plants, only room temperature pH of the bulk water can be measured. The knowledge of the pH at the operating temperature and its relationship with the measured value is therefore particularly interesting. In addition, an evaluation of the local chemistry in flow-restricted areas of the steam generator (SG) where drastic corrosion generally occurs, is of utmost concern. The MONA code has been developed to compute the secondary water pH in the following cases: at temperatures ranging from 0 to 320 deg C; at any concentration of ammonia; at any amount of pollutants such as sea water, river water (from condenser leak), and/or sodium, chloride, sulfate (from demineralization resins); with possible addition of calcium hydroxide or boric acid in order to inhibit denting or intergranular attack. (author)

  3. The Effects of Computer-Assisted Instruction of Simple Circuits on Experimental Process Skills

    Directory of Open Access Journals (Sweden)

    Şeyma ULUKÖK

    2013-01-01

    Full Text Available The experimental and control groups were composed of 30 sophomores majoring in Classroom Teaching for this study investigating the effects of computer-assisted instruction of simple circuits on the development of experimental process skills. The instruction includes experiments and studies about simple circuits and its elements (serial, parallel, and mixed conncetions of resistors covered in Science and Technology Laboratory II course curriculum. In this study where quantitative and qualitative methods were used together, the control list developed by the researchers was used to collect data. Results showed that experimental process skills of sophomores in experimental group were more developed than that of those in control group. Thus, it can be said that computer-assisted instruction has a positive impact on the development of experimental process skills of students.

  4. Visually impaired researchers get their hands on quantum chemistry: application to a computational study on the isomerization of a sterol

    Science.gov (United States)

    Lounnas, Valère; Wedler, Henry B.; Newman, Timothy; Schaftenaar, Gijs; Harrison, Jason G.; Nepomuceno, Gabriella; Pemberton, Ryan; Tantillo, Dean J.; Vriend, Gert

    2014-11-01

    In molecular sciences, articles tend to revolve around 2D representations of 3D molecules, and sighted scientists often resort to 3D virtual reality software to study these molecules in detail. Blind and visually impaired (BVI) molecular scientists have access to a series of audio devices that can help them read the text in articles and work with computers. Reading articles published in this journal, though, is nearly impossible for them because they need to generate mental 3D images of molecules, but the article-reading software cannot do that for them. We have previously designed AsteriX, a web server that fully automatically decomposes articles, detects 2D plots of low molecular weight molecules, removes meta data and annotations from these plots, and converts them into 3D atomic coordinates. AsteriX-BVI goes one step further and converts the 3D representation into a 3D printable, haptic-enhanced format that includes Braille annotations. These Braille-annotated physical 3D models allow BVI scientists to generate a complete mental model of the molecule. AsteriX-BVI uses Molden to convert the meta data of quantum chemistry experiments into BVI friendly formats so that the entire line of scientific information that sighted people take for granted—from published articles, via printed results of computational chemistry experiments, to 3D models—is now available to BVI scientists too. The possibilities offered by AsteriX-BVI are illustrated by a project on the isomerization of a sterol, executed by the blind co-author of this article (HBW).

  5. XI International conference Problems of solvation and complex formation in solutions, and VI Conference of young scientists Theoretical and experimental chemistry of liquid-phase systems (Krestovsky readings). Summary of reports

    International Nuclear Information System (INIS)

    2011-01-01

    The collection contains materials of plenary, sectional and poster sessions, presented at the XI International conference Problems of solvation and complex formation in solutions, and VI Conference of young scientists Theoretical and experimental chemistry of liquid-phase systems (Krestovsky readings). Theoretical questions and new experimental methods of chemistry of solutions, structure and dynamics of molecular and ion-molecular systems in solution and at the phase boundary; modern aspects of applied chemistry of solutions are discussed [ru

  6. Characterization of iminothiosulfine-type ions [HNCS 2] rad +/ rad - and their neutral counterparts by mass spectrometry and computational chemistry

    Science.gov (United States)

    Vivekananda, S.; Raghunath, P.; Bhanuprakash, K.; Srinivas, R.; Trikoupis, Moschoula A.; Terlouw, Johan K.

    2000-12-01

    Electron ionization of rhodanine yields iminothiosulfine ions H- N C- S- Srad + , 1brad + , which readily communicate with the higher energy cyclic isomer H- N CS2rad + , 1arad + . CBS-QB3 and G AUSSIAN-2 model chemistries predict that one electron reduction reverses the stability order but that the (singlet) neutrals remain connected via a negligible energy barrier. Neutralization-reionization (NR) experiments demonstrate that singlet 1a and its heterocumulene isomer 1b are stable species in the gas-phase. However, the co-generated triplet species readily dissociate into 3S2rad + + HNC. Confirmatory experimental evidence comes from charge reversal (CR) and NR experiments on the cyclic anion H- N CS2rad - , 1arad - .

  7. Impact of the spectral and spatial properties of natural light on indoor gas-phase chemistry: Experimental and modeling study.

    Science.gov (United States)

    Blocquet, M; Guo, F; Mendez, M; Ward, M; Coudert, S; Batut, S; Hecquet, C; Blond, N; Fittschen, C; Schoemaecker, C

    2018-05-01

    The characteristics of indoor light (intensity, spectral, spatial distribution) originating from outdoors have been studied using experimental and modeling tools. They are influenced by many parameters such as building location, meteorological conditions, and the type of window. They have a direct impact on indoor air quality through a change in chemical processes by varying the photolysis rates of indoor pollutants. Transmittances of different windows have been measured and exhibit different wavelength cutoffs, thus influencing the potential of different species to be photolysed. The spectral distribution of light entering indoors through the windows was measured under different conditions and was found to be weakly dependent on the time of day for indirect cloudy, direct sunshine, partly cloudy conditions contrary to the light intensity, in agreement with calculations of the transmittance as a function of the zenithal angle and the calculated outdoor spectral distribution. The same conclusion can be drawn concerning the position within the room. The impact of these light characteristics on the indoor chemistry has been studied using the INCA-Indoor model by considering the variation in the photolysis rates of key indoor species. Depending on the conditions, photolysis processes can lead to a significant production of radicals and secondary species. © 2018 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

  8. Computer Series, 82. The Application of Expert Systems in the General Chemistry Laboratory.

    Science.gov (United States)

    Settle, Frank A., Jr.

    1987-01-01

    Describes the construction of expert computer systems using artificial intelligence technology and commercially available software, known as an expert system shell. Provides two applications; a simple one, the identification of seven white substances, and a more complicated one involving the qualitative analysis of six metal ions. (TW)

  9. The Effects of Study Tasks in a Computer-Based Chemistry Learning Environment

    Science.gov (United States)

    Urhahne, Detlef; Nick, Sabine; Poepping, Anna Christin; Schulz , Sarah Jayne

    2013-01-01

    The present study examines the effects of different study tasks on the acquisition of knowledge about acids and bases in a computer-based learning environment. Three different task formats were selected to create three treatment conditions: learning with gap-fill and matching tasks, learning with multiple-choice tasks, and learning only from text…

  10. The Variation Theorem Applied to H-2+: A Simple Quantum Chemistry Computer Project

    Science.gov (United States)

    Robiette, Alan G.

    1975-01-01

    Describes a student project which requires limited knowledge of Fortran and only minimal computing resources. The results illustrate such important principles of quantum mechanics as the variation theorem and the virial theorem. Presents sample calculations and the subprogram for energy calculations. (GS)

  11. Design of a new multi-phase experimental simulation chamber for atmospheric photosmog, aerosol and cloud chemistry research

    Directory of Open Access Journals (Sweden)

    J. Wang

    2011-11-01

    Full Text Available A new simulation chamber has been built at the Interuniversitary Laboratory of Atmospheric Systems (LISA. The CESAM chamber (French acronym for Experimental Multiphasic Atmospheric Simulation Chamber is designed to allow research in multiphase atmospheric (photo- chemistry which involves both gas phase and condensed phase processes including aerosol and cloud chemistry. CESAM has the potential to carry out variable temperature and pressure experiments under a very realistic artificial solar irradiation. It consists of a 4.2 m3 stainless steel vessel equipped with three high pressure xenon arc lamps which provides a controlled and steady environment. Initial characterization results, all carried out at 290–297 K under dry conditions, concerning lighting homogeneity, mixing efficiency, ozone lifetime, radical sources, NOy wall reactivity, particle loss rates, background PM, aerosol formation and cloud generation are given. Photolysis frequencies of NO2 and O3 related to chamber radiation system were found equal to (4.2 × 10−3 s−1 for JNO2 and (1.4 × 10−5 s−1 for JO1D which is comparable to the solar radiation in the boundary layer. An auxiliary mechanism describing NOy wall reactions has been developed. Its inclusion in the Master Chemical Mechanism allowed us to adequately model the results of experiments on the photo-oxidation of propene-NOx-Air mixtures. Aerosol yields for the α-pinene + O3 system chosen as a reference were determined and found in good agreement with previous studies. Particle lifetime in the chamber ranges from 10 h to 4 days depending on particle size distribution which indicates that the chamber can provide high quality data on aerosol aging processes and their effects. Being evacuable, it is possible to generate in this new chamber

  12. Química orgânica experimental: integração de teoria, experimento e análise Experimental organic Chemistry: integration of theory, experiment and analysis

    OpenAIRE

    Lothar W. Bieber

    1999-01-01

    A new approach for teaching in basic experimental organic chemistry is presented. Experimental work goes on parallel to theoretical lectures leading to an immediate application of theoretical concepts transmitted therein. One day/week is dedicated exclusively to the organic laboratory. Reactions are proposed as problems to be solved; the student has to deduce the structure of the product on the basis of his observations, the analytical data and his mechanistical knowledge. 70 different experi...

  13. On-line computer system applied in a nuclear chemistry laboratory

    International Nuclear Information System (INIS)

    Banasik, Z.; Kierzek, J.; Parus, J.; Zoltowski, T.; Zalewski, J.

    1980-01-01

    A PDP-11/45 based computer system used in a radioanalytical chemical laboratory is described. It is mainly concerned with spectrometry of ionizing radiation and remote measurement of physico-chemical properties. The objectives in mind when constructing the hardware inter-connections and developing the software of the system were to minimize the work of the electronics and computer personnel and to provide maximum flexibility for the users. For the hardware interfacing, 3 categories of equipment are used: - LPS-11 Laboratory Peripheral System - CAMAC system with CA11F-P controller - interfaces from instrument manufacturers. Flexible operation has been achieved by using a 3-level programming structure: - data transfer by assembly language programs - data formatting using bit operations in FORTRAN - data evaluation by procedures written in FORTRAN. (Auth.)

  14. Experimental and Computational Investigation of Triple-rotating Blades in a Mower Deck

    Science.gov (United States)

    Chon, Woochong; Amano, Ryoichi S.

    Experimental and computational studies were performed on the 1.27m wide three-spindle lawn mower deck with side discharge arrangement. Laser Doppler Velocimetry was used to measure the air velocity at 12 different sections under the mower deck. The high-speed video camera test provided valuable visual evidence of airflow and grass discharge patterns. The strain gages were attached at several predetermined locations of the mower blades to measure the strain. In computational fluid dynamics work, computer based analytical studies were performed. During this phase of work, two different trials were attempted. First, two-dimensional blade shapes at several arbitrary radial sections were selected for flow computations around the blade model. Finally, a three-dimensional full deck model was developed and compared with the experimental results.

  15. Computational quantum chemistry for single Heisenberg spin couplings made simple: Just one spin flip required

    International Nuclear Information System (INIS)

    Mayhall, Nicholas J.; Head-Gordon, Martin

    2014-01-01

    We highlight a simple strategy for computing the magnetic coupling constants, J, for a complex containing two multiradical centers. On the assumption that the system follows Heisenberg Hamiltonian physics, J is obtained from a spin-flip electronic structure calculation where only a single electron is excited (and spin-flipped), from the single reference with maximum S ^ z , M, to the M − 1 manifold, regardless of the number of unpaired electrons, 2M, on the radical centers. In an active space picture involving 2M orbitals, only one β electron is required, together with only one α hole. While this observation is extremely simple, the reduction in the number of essential configurations from exponential in M to only linear provides dramatic computational benefits. This (M, M − 1) strategy for evaluating J is an unambiguous, spin-pure, wave function theory counterpart of the various projected broken symmetry density functional theory schemes, and likewise gives explicit energies for each possible spin-state that enable evaluation of properties. The approach is illustrated on five complexes with varying numbers of unpaired electrons, for which one spin-flip calculations are used to compute J. Some implications for further development of spin-flip methods are discussed

  16. Contributions of computational chemistry and biophysical techniques to fragment-based drug discovery.

    Science.gov (United States)

    Gozalbes, Rafael; Carbajo, Rodrigo J; Pineda-Lucena, Antonio

    2010-01-01

    In the last decade, fragment-based drug discovery (FBDD) has evolved from a novel approach in the search of new hits to a valuable alternative to the high-throughput screening (HTS) campaigns of many pharmaceutical companies. The increasing relevance of FBDD in the drug discovery universe has been concomitant with an implementation of the biophysical techniques used for the detection of weak inhibitors, e.g. NMR, X-ray crystallography or surface plasmon resonance (SPR). At the same time, computational approaches have also been progressively incorporated into the FBDD process and nowadays several computational tools are available. These stretch from the filtering of huge chemical databases in order to build fragment-focused libraries comprising compounds with adequate physicochemical properties, to more evolved models based on different in silico methods such as docking, pharmacophore modelling, QSAR and virtual screening. In this paper we will review the parallel evolution and complementarities of biophysical techniques and computational methods, providing some representative examples of drug discovery success stories by using FBDD.

  17. Computer techniques for experimental work in GDR nuclear power plants with WWER

    International Nuclear Information System (INIS)

    Stemmler, G.

    1985-01-01

    Nuclear power plant units with WWER are being increasingly equipped with high-performance, programmable process control computers. There are, however, essential reasons for further advancing the development of computer-aided measuring systems, in particular for experimental work. A special structure of such systems, which is based on the division into relatively rigid data registration and primary handling and into further processing by advanced programming language, has proved useful in the GDR. (author)

  18. Experimental and Computational Study of Ductile Fracture in Small Punch Tests

    Directory of Open Access Journals (Sweden)

    Betül Gülçimen Çakan

    2017-10-01

    Full Text Available A unified experimental-computational study on ductile fracture initiation and propagation during small punch testing is presented. Tests are carried out at room temperature with unnotched disks of different thicknesses where large-scale yielding prevails. In thinner specimens, the fracture occurs with severe necking under membrane tension, whereas for thicker ones a through thickness shearing mode prevails changing the crack orientation relative to the loading direction. Computational studies involve finite element simulations using a shear modified Gurson-Tvergaard-Needleman porous plasticity model with an integral-type nonlocal formulation. The predicted punch load-displacement curves and deformed profiles are in good agreement with the experimental results.

  19. Experimental and Computational Study of Ductile Fracture in Small Punch Tests.

    Science.gov (United States)

    Gülçimen Çakan, Betül; Soyarslan, Celal; Bargmann, Swantje; Hähner, Peter

    2017-10-17

    A unified experimental-computational study on ductile fracture initiation and propagation during small punch testing is presented. Tests are carried out at room temperature with unnotched disks of different thicknesses where large-scale yielding prevails. In thinner specimens, the fracture occurs with severe necking under membrane tension, whereas for thicker ones a through thickness shearing mode prevails changing the crack orientation relative to the loading direction. Computational studies involve finite element simulations using a shear modified Gurson-Tvergaard-Needleman porous plasticity model with an integral-type nonlocal formulation. The predicted punch load-displacement curves and deformed profiles are in good agreement with the experimental results.

  20. Combined computational and experimental study of Ar beam induced defect formation in graphite

    International Nuclear Information System (INIS)

    Pregler, Sharon K.; Hayakawa, Tetsuichiro; Yasumatsu, Hisato; Kondow, Tamotsu; Sinnott, Susan B.

    2007-01-01

    Irradiation of graphite, commonly used in nuclear power plants, is known to produce structural damage. Here, experimental and computational methods are used to study defect formation in graphite during Ar irradiation at incident energies of 50 eV. The experimental samples are analyzed with scanning tunneling microscopy to quantify the size distribution of the defects that form. The computational approach is classical molecular dynamic simulations that illustrate the mechanisms by which the defects are produced. The results indicate that defects in graphite grow in concentrated areas and are nucleated by the presence of existing defects

  1. Physics chemistry experimental dictionary

    International Nuclear Information System (INIS)

    Moon, Seong Myeong

    1990-09-01

    This book explains gas chromatograph, light wave, light source, optical machine, name of idiom, inertial force, inertia moment, properties of inertia and gravitational mass, strong electromagnet, detector, operation of high pressure gas, schedules of high pressure gas, measurement of molecular weight of macromolecule, creation and heating value of solid fuel, measurement of solubility of solid, mechanical properties of solid, resonance, alternating current polarography, molecular motion of gas, observation experiment of gas expansion, measurement of gas specific gravity, and measurement of electromotive force.

  2. Calibration of uncertain inputs to computer models using experimentally measured quantities and the BMARS emulator

    International Nuclear Information System (INIS)

    Stripling, H.F.; McClarren, R.G.; Kuranz, C.C.; Grosskopf, M.J.; Rutter, E.; Torralva, B.R.

    2011-01-01

    We present a method for calibrating the uncertain inputs to a computer model using available experimental data. The goal of the procedure is to produce posterior distributions of the uncertain inputs such that when samples from the posteriors are used as inputs to future model runs, the model is more likely to replicate (or predict) the experimental response. The calibration is performed by sampling the space of the uncertain inputs, using the computer model (or, more likely, an emulator for the computer model) to assign weights to the samples, and applying the weights to produce the posterior distributions and generate predictions of new experiments within confidence bounds. The method is similar to the Markov chain Monte Carlo (MCMC) calibration methods with independent sampling with the exception that we generate samples beforehand and replace the candidate acceptance routine with a weighting scheme. We apply our method to the calibration of a Hyades 2D model of laser energy deposition in beryllium. We employ a Bayesian Multivariate Adaptive Regression Splines (BMARS) emulator as a surrogate for Hyades 2D. We treat a range of uncertainties in our system, including uncertainties in the experimental inputs, experimental measurement error, and systematic experimental timing errors. The results of the calibration are posterior distributions that both agree with intuition and improve the accuracy and decrease the uncertainty in experimental predictions. (author)

  3. Experimental and computational approaches to evaluate the environmental mitigation effect in narrow spaces by noble metal chemical addition (NMCA)

    International Nuclear Information System (INIS)

    Shimizu, Ryosuke; Ota, Nobuyuki; Nagase, Makoto; Aizawa, Motohiro; Ishida, Kazushige; Wada, Yoichi

    2014-01-01

    The environmental mitigation effect of NMCA in a narrow space was evaluated by experimental and computational approaches. In the experiment at 8 MPa and 553K, T-tube whose branched line had a narrow space was prepared, and the Zr electrodes were set in the branched line at certain intervals, which were 1, 3, 5, 7, 9, 11, 15 and 29 cm from the opening section of the branched line. Electrochemical corrosion potential (ECP) at the tip of the branched narrow space varied in response to the water chemistry in the main line which was at right angle with the branched line. Computational fluid dynamics (CFD) analysis reproduced the experimental results. It was also confirmed by CFD analysis that the ingress of water from the main line into the narrow space was accelerated by cavity flow and thermal convection. By CFD analysis in a thermal sleeve of actual plant condition, which had a narrow space, the concentration of dissolved oxygen at a tip of the thermal sleeve reached at 250 ppb within 300 sec, which was the same concentration of the main line. Noble metal deposition on the surface of the thermal sleeve was evaluated by mass transfer model. Noble metal deposition was the largest near the opening section of the branched line, and gradually decreased toward the tip section. In light of the consumption of dissolved oxygen in the branched line, noble metal deposition in the thermal sleeve was sufficient to reduce the ECP. It was expected that NMCA could mitigate the corrosion environment in the thermal sleeve. (author)

  4. Validation of thermohydraulic codes by comparison of experimental results with computer simulations

    International Nuclear Information System (INIS)

    Madeira, A.A.; Galetti, M.R.S.; Pontedeiro, A.C.

    1989-01-01

    The results obtained by simulation of three cases from CANON depressurization experience, using the TRAC-PF1 computer code, version 7.6, implanted in the VAX-11/750 computer of Brazilian CNEN, are presented. The CANON experience was chosen as first standard problem in thermo-hydraulic to be discussed at ENFIR for comparing results from different computer codes with results obtained experimentally. The ability of TRAC-PF1 code to prevent the depressurization phase of a loss of primary collant accident in pressurized water reactors is evaluated. (M.C.K.) [pt

  5. Web-based computational chemistry education with CHARMMing I: Lessons and tutorial.

    Science.gov (United States)

    Miller, Benjamin T; Singh, Rishi P; Schalk, Vinushka; Pevzner, Yuri; Sun, Jingjun; Miller, Carrie S; Boresch, Stefan; Ichiye, Toshiko; Brooks, Bernard R; Woodcock, H Lee

    2014-07-01

    This article describes the development, implementation, and use of web-based "lessons" to introduce students and other newcomers to computer simulations of biological macromolecules. These lessons, i.e., interactive step-by-step instructions for performing common molecular simulation tasks, are integrated into the collaboratively developed CHARMM INterface and Graphics (CHARMMing) web user interface (http://www.charmming.org). Several lessons have already been developed with new ones easily added via a provided Python script. In addition to CHARMMing's new lessons functionality, web-based graphical capabilities have been overhauled and are fully compatible with modern mobile web browsers (e.g., phones and tablets), allowing easy integration of these advanced simulation techniques into coursework. Finally, one of the primary objections to web-based systems like CHARMMing has been that "point and click" simulation set-up does little to teach the user about the underlying physics, biology, and computational methods being applied. In response to this criticism, we have developed a freely available tutorial to bridge the gap between graphical simulation setup and the technical knowledge necessary to perform simulations without user interface assistance.

  6. Web-based computational chemistry education with CHARMMing I: Lessons and tutorial.

    Directory of Open Access Journals (Sweden)

    Benjamin T Miller

    2014-07-01

    Full Text Available This article describes the development, implementation, and use of web-based "lessons" to introduce students and other newcomers to computer simulations of biological macromolecules. These lessons, i.e., interactive step-by-step instructions for performing common molecular simulation tasks, are integrated into the collaboratively developed CHARMM INterface and Graphics (CHARMMing web user interface (http://www.charmming.org. Several lessons have already been developed with new ones easily added via a provided Python script. In addition to CHARMMing's new lessons functionality, web-based graphical capabilities have been overhauled and are fully compatible with modern mobile web browsers (e.g., phones and tablets, allowing easy integration of these advanced simulation techniques into coursework. Finally, one of the primary objections to web-based systems like CHARMMing has been that "point and click" simulation set-up does little to teach the user about the underlying physics, biology, and computational methods being applied. In response to this criticism, we have developed a freely available tutorial to bridge the gap between graphical simulation setup and the technical knowledge necessary to perform simulations without user interface assistance.

  7. A Case for Soft Error Detection and Correction in Computational Chemistry.

    Science.gov (United States)

    van Dam, Hubertus J J; Vishnu, Abhinav; de Jong, Wibe A

    2013-09-10

    High performance computing platforms are expected to deliver 10(18) floating operations per second by the year 2022 through the deployment of millions of cores. Even if every core is highly reliable the sheer number of them will mean that the mean time between failures will become so short that most application runs will suffer at least one fault. In particular soft errors caused by intermittent incorrect behavior of the hardware are a concern as they lead to silent data corruption. In this paper we investigate the impact of soft errors on optimization algorithms using Hartree-Fock as a particular example. Optimization algorithms iteratively reduce the error in the initial guess to reach the intended solution. Therefore they may intuitively appear to be resilient to soft errors. Our results show that this is true for soft errors of small magnitudes but not for large errors. We suggest error detection and correction mechanisms for different classes of data structures. The results obtained with these mechanisms indicate that we can correct more than 95% of the soft errors at moderate increases in the computational cost.

  8. A combined experimental and computational investigation of excess molar enthalpies of (nitrobenzene + alkanol) mixtures

    International Nuclear Information System (INIS)

    Neyband, Razieh Sadat; Zarei, Hosseinali

    2015-01-01

    Highlights: • Excess molar enthalpies for the binary mixtures of nitrobenzene + alkanols mixtures were measured. • The infinite dilution excess partial molar enthalpies were calculated using the ab initio methods. • The PCM calculations were performed. • The computed excess partial molar enthalpies at infinite dilution were compared to experimental results. - Abstract: Excess molar enthalpies (H m E ) for the binary mixtures of {(nitrobenzene + ethanol), 1-propanol, 2-propanol, 1-butanol and 2-butanol} have been measured over the entire composition range at ambient pressure (81.5 kPa) and temperature 298 K using a Parr 1455 solution calorimeter. From the experimental results, the excess partial molar enthalpies (H i E ) and excess partial molar enthalpies at infinite dilution (H i E,∞ ) were calculated. The excess molar enthalpies (H m E ) are positive for all {nitrobenzene (1) + alkanol (2)} mixtures over the entire composition range. A state-of-the-art computational strategy for the evaluation of excess partial molar enthalpies at infinite dilution was followed at the M05-2X/6-311++G ∗∗ level of theory with the PCM model. The experimental excess partial molar enthalpies at infinite dilution have been compared to the computational data of the ab initio in liquid phase. Integrated experimental and computational results help to clarify the nature of the intermolecular interactions in {nitrobenzene (1) + alkanol (2)} mixtures. The experimental and computational work which was done in this study complements and extends the general research on the computation of excess partial molar enthalpy at infinite dilution of binary mixtures

  9. Geophysical data collection using an interactive personal computer system. Part 1. ; Experimental monitoring of Suwanosejima volcano

    Energy Technology Data Exchange (ETDEWEB)

    Iguchi, M. (Kyoto Univerdity, Kyoto (Japan). Disaster Prevention Reserach Institute)

    1991-10-15

    In the article, a computer-communication system was developed in order to collect geophysical data from remote volcanos via a public telephpne network. This system is composed of a host presonal computer at an observatory and several personal computers as terminals at remote stations. Each terminal acquires geophysical data, such as seismic, intrasonic, and ground deformation date. These gara are stored in the terminals temporarily, and transmitted to the host computer upon command from host computer. Experimental monitoring was conducted between Sakurajima Volcanological Observatory and several statins in the Satsunan Islands and southern Kyushu. The seismic and eruptive activities of Suwanosejima volcano were monitored by this system. Consequently, earthquakes and air-shocks accompanied by the explosive activity were observed. B-type earthquakes occurred prio to the relatively prolonged eruptive activity. Intermittent occurrences of volcanic tremors were also clearly recognized from the change in mean amplitubes of seismic waves. 7 refs., 10 figs., 2 tabs.

  10. EXPERIMENTAL VERIFICATION OF COMPUTER MODEL OF COOLING SYSTEM FOR POWERFUL SEMI- CONDUCTOR DEVICE

    Directory of Open Access Journals (Sweden)

    I. A. Khorunzhii

    2007-01-01

    Full Text Available A cooling system for powerful semi-conductor device (power -1 kW consisting of a pin-type radiator and a body is considered in the paper. Cooling is carried out by forced convection of a coolant. Calculated values of temperatures on the radiator surface and experimentally measured values of temperatures in the same surface points have been compared in the paper. It has been shown that the difference between calculated and experimentally measured temperatures does not exceed 0,1-0,2 °C and it is comparable with experimental error value. The given results confirm correctness of a computer model.

  11. The unimolecular chemistry of protonated and deprotonated 2,2-dinitroethene-1,1-diamine (FOX-7) studied by tandem mass spectrometry and computational chemistry

    Czech Academy of Sciences Publication Activity Database

    Žabka, Ján; Šimková, Ludmila; Jalový, Z.; Polášek, Miroslav

    2014-01-01

    Roč. 20, č. 3 (2014), s. 233-247 ISSN 1469-0667 R&D Projects: GA ČR GAP206/11/0727 Institutional support: RVO:61388955 Keywords : 2,2-dinitroethene-1,1-diamine * electrospray ionization * chemical ionization Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.000, year: 2014

  12. Computational Experimentation to Understand C2 for Teams of Autonomous Systems and People

    Science.gov (United States)

    2014-12-12

    Muller, J. 9/26/2012. With Driverless Cars, Once Again It Is California Leading The Way. Forbes; http://www.forbes.com/sites/joannmuller/2012/09...26/with- driverless -cars- once-again-it-is-california-leading-the-way/; retrieved 09/19/2013. Nissen, M.E. 2007. Computational Experimentation on New

  13. Experimental and Computer Modelling Studies of Metastability of Amorphous Silicon Based Solar Cells

    NARCIS (Netherlands)

    Munyeme, Geoffrey

    2003-01-01

    We present a combination of experimental and computer modelling studies of the light induced degradation in the performance of amorphous silicon based single junction solar cells. Of particular interest in this study is the degradation kinetics of different types of amorphous silicon single junction

  14. Video Analysis of Projectile Motion Using Tablet Computers as Experimental Tools

    Science.gov (United States)

    Klein, P.; Gröber, S.; Kuhn, J.; Müller, A.

    2014-01-01

    Tablet computers were used as experimental tools to record and analyse the motion of a ball thrown vertically from a moving skateboard. Special applications plotted the measurement data component by component, allowing a simple determination of initial conditions and "g" in order to explore the underlying laws of motion. This experiment…

  15. Characteristic thermal-hydraulic problems in NHRs: Overview of experimental investigations and computer codes

    Energy Technology Data Exchange (ETDEWEB)

    Falikov, A A; Vakhrushev, V V; Kuul, V S; Samoilov, O B; Tarasov, G I [OKBM, Nizhny Novgorod (Russian Federation)

    1997-09-01

    The paper briefly reviews the specific thermal-hydraulic problems for AST-type NHRs, the experimental investigations that have been carried out in the RF, and the design procedures and computer codes used for AST-500 thermohydraulic characteristics and safety validation. (author). 13 refs, 10 figs, 1 tab.

  16. Preface to special issue of selected papers from Theoretical, Experimental, and Computational Mechanics (TECM)

    DEFF Research Database (Denmark)

    Jabbari, Masoud; Sarlak Chivaee, Hamid; Hattel, Jesper Henri

    2017-01-01

    We are pleased to introduce this special issue of the Applied Mathematical Modelling journal with highlights from theTheoretical, Experimental, and Computational Mechanics Symposium (TECM-2015). This special issue consists of four rigorouslyselected papers originally presented at TECM-2015...... as a part of the 13th International Conference of Numerical Analysisand Applied Mathematics 2015 (ICNAAM 2015), which was held on 23-29 September 2015 in Rhodes, Greece.The symposium attracted a broad range of international and local leaders in theoretical, experimental, and computational mechanics across...... various fields and application. The symposium did an excellent job of outlining the current landscape of computational mechanics and its capabilities in solving complex industrial problems in the process industries, and we agree with the editor-in-chief of the journal that it is certainly worthwhile...

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

    International Nuclear Information System (INIS)

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

    2014-01-01

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

  18. Identifying controlling variables for math computation fluency through experimental analysis: the interaction of stimulus control and reinforcing consequences.

    Science.gov (United States)

    Hofstadter-Duke, Kristi L; Daly, Edward J

    2015-03-01

    This study investigated a method for conducting experimental analyses of academic responding. In the experimental analyses, academic responding (math computation), rather than problem behavior, was reinforced across conditions. Two separate experimental analyses (one with fluent math computation problems and one with non-fluent math computation problems) were conducted with three elementary school children using identical contingencies while math computation rate was measured. Results indicate that the experimental analysis with non-fluent problems produced undifferentiated responding across participants; however, differentiated responding was achieved for all participants in the experimental analysis with fluent problems. A subsequent comparison of the single-most effective condition from the experimental analyses replicated the findings with novel computation problems. Results are discussed in terms of the critical role of stimulus control in identifying controlling consequences for academic deficits, and recommendations for future research refining and extending experimental analysis to academic responding are made. © The Author(s) 2014.

  19. Investigation of anticancer properties of caffeinated complexes via computational chemistry methods

    Science.gov (United States)

    Sayin, Koray; Üngördü, Ayhan

    2018-03-01

    Computational investigations were performed for 1,3,7-trimethylpurine-2,6-dione, 3,7-dimethylpurine-2,6-dione, their Ru(II) and Os(III) complexes. B3LYP/6-311 ++G(d,p)(LANL2DZ) level was used in numerical calculations. Geometric parameters, IR spectrum, 1H-, 13C and 15N NMR spectrum were examined in detail. Additionally, contour diagram of frontier molecular orbitals (FMOs), molecular electrostatic potential (MEP) maps, MEP contour and some quantum chemical descriptors were used in the determination of reactivity rankings and active sites. The electron density on the surface was similar to each other in studied complexes. Quantum chemical descriptors were investigated and the anticancer activity of complexes were more than cisplatin and their ligands. Additionally, molecular docking calculations were performed in water between related complexes and a protein (ID: 3WZE). The most interact complex was found as Os complex. The interaction energy was calculated as 342.9 kJ/mol.

  20. Computational chemistry approach for the early detection of drug-induced idiosyncratic liver toxicity.

    Science.gov (United States)

    Cruz-Monteagudo, Maykel; Cordeiro, M Natália D S; Borges, Fernanda

    2008-03-01

    Idiosyncratic drug toxicity (IDT), considered as a toxic host-dependent event, with an apparent lack of dose response relationship, is usually not predictable from early phases of clinical trials, representing a particularly confounding complication in drug development. Albeit a rare event (usually approach proposed in the present study, can play an important role in addressing IDT in early drug discovery. We report for the first time a systematic evaluation of classification models to predict idiosyncratic hepatotoxicity based on linear discriminant analysis (LDA), artificial neural networks (ANN), and machine learning algorithms (OneR) in conjunction with a 3D molecular structure representation and feature selection methods. These modeling techniques (LDA, feature selection to prevent over-fitting and multicollinearity, ANN to capture nonlinear relationships in the data, as well as the simple OneR classifier) were found to produce QSTR models with satisfactory internal cross-validation statistics and predictivity on an external subset of chemicals. More specifically, the models reached values of accuracy/sensitivity/specificity over 84%/78%/90%, respectively in the training series along with predictivity values ranging from ca. 78 to 86% of correctly classified drugs. An LDA-based desirability analysis was carried out in order to select the levels of the predictor variables needed to trigger the more desirable drug, i.e. the drug with lower potential for idiosyncratic hepatotoxicity. Finally, two external test sets were used to evaluate the ability of the models in discriminating toxic from nontoxic structurally and pharmacologically related drugs and the ability of the best model (LDA) in detecting potential idiosyncratic hepatotoxic drugs, respectively. The computational approach proposed here can be considered as a useful tool in early IDT prognosis.

  1. Emerging experimental and computational technologies for purpose designed engineering of photosynthetic prokaryotes

    KAUST Repository

    Lindblad, Peter

    2016-01-25

    With recent advances in synthetic molecular tools to be used in photosynthetic prokaryotes, like cyanobacteria, it is possible to custom design and construct microbial cells for specific metabolic functions. This cross-disciplinary area of research has emerged within the interfaces of advanced genetic engineering, computational science, and molecular biotechnology. We have initiated the development of a genetic toolbox, using a synthetic biology approach, to custom design, engineer and construct cyanobacteria for selected function and metabolism. One major bottleneck is a controlled transcription and translation of introduced genetic constructs. An additional major issue is genetic stability. I will present and discuss recent progress in our development of genetic tools for advanced cyanobacterial biotechnology. Progress on understanding the electron pathways in native and engineered cyanobacterial enzymes and heterologous expression of non-native enymzes in cyanobacterial cells will be highlighted. Finally, I will discuss our attempts to merge synthetic biology with synthetic chemistry to explore fundamantal questions of protein design and function.

  2. Computational Modelling of Patella Femoral Kinematics During Gait Cycle and Experimental Validation

    Science.gov (United States)

    Maiti, Raman

    2016-06-01

    The effect of loading and boundary conditions on patellar mechanics is significant due to the complications arising in patella femoral joints during total knee replacements. To understand the patellar mechanics with respect to loading and motion, a computational model representing the patella femoral joint was developed and validated against experimental results. The computational model was created in IDEAS NX and simulated in MSC ADAMS/VIEW software. The results obtained in the form of internal external rotations and anterior posterior displacements for a new and experimentally simulated specimen for patella femoral joint under standard gait condition were compared with experimental measurements performed on the Leeds ProSim knee simulator. A good overall agreement between the computational prediction and the experimental data was obtained for patella femoral kinematics. Good agreement between the model and the past studies was observed when the ligament load was removed and the medial lateral displacement was constrained. The model is sensitive to ±5 % change in kinematics, frictional, force and stiffness coefficients and insensitive to time step.

  3. Experimental and computational investigations of heat and mass transfer of intensifier grids

    International Nuclear Information System (INIS)

    Kobzar, Leonid; Oleksyuk, Dmitry; Semchenkov, Yuriy

    2015-01-01

    The paper discusses experimental and numerical investigations on intensification of thermal and mass exchange which were performed by National Research Centre ''Kurchatov Institute'' over the past years. Recently, many designs of heat mass transfer intensifier grids have been proposed. NRC ''Kurchatov Institute'' has accomplished a large scope of experimental investigations to study efficiency of intensifier grids of various types. The outcomes of experimental investigations can be used in verification of computational models and codes. On the basis of experimental data, we derived correlations to calculate coolant mixing and critical heat flux mixing in rod bundles equipped with intensifier grids. The acquired correlations were integrated in subchannel code SC-INT.

  4. A Comparison of Computed and Experimental Flowfields of the RAH-66 Helicopter

    Science.gov (United States)

    vanDam, C. P.; Budge, A. M.; Duque, E. P. N.

    1996-01-01

    This paper compares and evaluates numerical and experimental flowfields of the RAH-66 Comanche helicopter. The numerical predictions were obtained by solving the Thin-Layer Navier-Stokes equations. The computations use actuator disks to investigate the main and tail rotor effects upon the fuselage flowfield. The wind tunnel experiment was performed in the 14 x 22 foot facility located at NASA Langley. A suite of flow conditions, rotor thrusts and fuselage-rotor-tail configurations were tested. In addition, the tunnel model and the computational geometry were based upon the same CAD definition. Computations were performed for an isolated fuselage configuration and for a rotor on configuration. Comparisons between the measured and computed surface pressures show areas of correlation and some discrepancies. Local areas of poor computational grid-quality and local areas of geometry differences account for the differences. These calculations demonstrate the use of advanced computational fluid dynamic methodologies towards a flight vehicle currently under development. It serves as an important verification for future computed results.

  5. Video analysis of projectile motion using tablet computers as experimental tools

    Science.gov (United States)

    Klein, P.; Gröber, S.; Kuhn, J.; Müller, A.

    2014-01-01

    Tablet computers were used as experimental tools to record and analyse the motion of a ball thrown vertically from a moving skateboard. Special applications plotted the measurement data component by component, allowing a simple determination of initial conditions and g in order to explore the underlying laws of motion. This experiment can easily be performed by students themselves, providing more autonomy in their problem-solving processes than traditional learning approaches. We believe that this autonomy and the authenticity of the experimental tool both foster their motivation.

  6. Experimental assessment of computer codes used for safety analysis of integral reactors

    Energy Technology Data Exchange (ETDEWEB)

    Falkov, A.A.; Kuul, V.S.; Samoilov, O.B. [OKB Mechanical Engineering, Nizhny Novgorod (Russian Federation)

    1995-09-01

    Peculiarities of integral reactor thermohydraulics in accidents are associated with presence of noncondensable gas in built-in pressurizer, absence of pumped ECCS, use of guard vessel for LOCAs localisation and passive RHRS through in-reactor HX`s. These features defined the main trends in experimental investigations and verification efforts for computer codes applied. The paper reviews briefly the performed experimental investigation of thermohydraulics of AST-500, VPBER600-type integral reactors. The characteristic of UROVEN/MB-3 code for LOCAs analysis in integral reactors and results of its verification are given. The assessment of RELAP5/mod3 applicability for accident analysis in integral reactor is presented.

  7. Redox Chemistry of Bis(pyrrolyl)pyridine Chromium and Molybdenum Complexes: An Experimental and Density Functional Theoretical Study.

    Science.gov (United States)

    Gowda, Anitha S; Petersen, Jeffrey L; Milsmann, Carsten

    2018-02-19

    The three- and four-membered redox series [Cr( Me PDP) 2 ] z (z = 1-, 2-, 3-) and [Mo( Me PDP) 2 ] z (z = 0, 1-, 2-, 3-) were synthesized to study the redox properties of the pincer ligand Me PDP 2- (H 2 Me PDP = 2,6-bis(5-methyl-3-phenyl-1H-pyrrol-2-yl)pyridine). The monoanionic complexes were characterized by X-ray crystallography, UV/vis/NIR spectroscopy, and magnetic susceptibility measurements. Experimental and density functional theory (DFT) studies are consistent with closed-shell Me PDP 2- ligands and +III oxidation states (d 3 , S = 3/2) for the central metal ions. Cyclic voltammetry established multiple reversible redox processes for [M( Me PDP) 2 ] 1- (M = Cr, Mo), which were further investigated via chemical oxidation and reduction. For molybdenum, one-electron oxidation yielded Mo( Me PDP) 2 which was characterized by X-ray crystallography, UV/vis/NIR, and magnetic susceptibility measurements. The experimental and computational data indicate metal-centered oxidation to a Mo IV complex (d 2 , S = 1) with two Me PDP 2- ligands. In contrast, one- and two-electron reductions were found to be ligand centered resulting in the formation of Me PDP •3- radicals, in which the unpaired electron is predominantly located on the central pyridine ring of the ligand. The presence of ligand radicals was established experimentally by observation of ligand-to-ligand intervalence charge transfer (LLIVCT) bands in the UV/vis/NIR spectra of the dianionic and trianionic complexes and further supported by broken-symmetry DFT calculations. X-ray crystallographic analyses of the one-electron-reduced species [M( Me PDP) 2 ] 2- (S = 1, M = Cr, Mo) established structural indicators for pincer reduction and showed localization of the radical on one of the two pincer ligands. The two-electron-reduced, trianionic complexes (S = 1/2) were characterized by UV/vis/NIR spectroscopy, magnetic susceptibility measurements, and EPR spectroscopy. The electronic structures of the reduced

  8. A computer program to evaluate the experimental data in instrumental multielement neutron activation analysis

    International Nuclear Information System (INIS)

    Greim, L.; Motamedi, K.; Niedergesaess, R.

    1976-01-01

    A computer code evaluating experimental data of neutron activation analysis (NAA) for determination of atomic abundancies is described. The experimental data are, beside a probe designation, the probe weight, irradiation parameters and a Ge(Li)-pulse-height-spectrum from the activity measurement. The organisation of the necessary nuclear data, comprising all methods of activation in reactor-irradiations, is given. Furthermore the automatic evaluation of spectra, the designation of the resulting peaks to nuclei and the calculation of atomic abundancies are described. The complete evaluation of a spectrum with many lines, e.g. 100 lines of 20 nuclei, takes less than 1 minute machine-time on the TR 440 computer. (orig.) [de

  9. Preliminary experimentally-validated forced and mixed convection computational simulations of the Rotatable Buoyancy Tunnel

    International Nuclear Information System (INIS)

    Clifford, Corey E.; Kimber, Mark L.

    2015-01-01

    Although computational fluid dynamics (CFD) has not been directly utilized to perform safety analyses of nuclear reactors in the United States, several vendors are considering adopting commercial numerical packages for current and future projects. To ensure the accuracy of these computational models, it is imperative to validate the assumptions and approximations built into commercial CFD codes against physical data from flows analogous to those in modern nuclear reactors. To this end, researchers at Utah State University (USU) have constructed the Rotatable Buoyancy Tunnel (RoBuT) test facility, which is designed to provide flow and thermal validation data for CFD simulations of forced and mixed convection scenarios. In order to evaluate the ability of current CFD codes to capture the complex physics associated with these types of flows, a computational model of the RoBuT test facility is created using the ANSYS Fluent commercial CFD code. The numerical RoBuT model is analyzed at identical conditions to several experimental trials undertaken at USU. Each experiment is reconstructed numerically and evaluated with the second-order Reynolds stress model (RSM). Two different thermal boundary conditions at the heated surface of the RoBuT test section are investigated: constant temperature (isothermal) and constant surface heat flux (isoflux). Additionally, the fluid velocity at the inlet of the test section is varied in an effort to modify the relative importance of natural convection heat transfer from the heated wall of the RoBuT. Mean velocity, both in the streamwise and transverse directions, as well as components of the Reynolds stress tensor at three points downstream of the RoBuT test section inlet are compared to results obtained from experimental trials. Early computational results obtained from this research initiative are in good agreement with experimental data obtained from the RoBuT facility and both the experimental data and numerical method can be used

  10. An experimental and computational framework to build a dynamic protein atlas of human cell division

    OpenAIRE

    Kavur, Marina; Kavur, Marina; Kavur, Marina; Ellenberg, Jan; Peters, Jan-Michael; Ladurner, Rene; Martinic, Marina; Kueblbeck, Moritz; Nijmeijer, Bianca; Wachsmuth, Malte; Koch, Birgit; Walther, Nike; Politi, Antonio; Heriche, Jean-Karim; Hossain, M.

    2017-01-01

    Essential biological functions of human cells, such as division, require the tight coordination of the activity of hundreds of proteins in space and time. While live cell imaging is a powerful tool to study the distribution and dynamics of individual proteins after fluorescence tagging, it has not yet been used to map protein networks due to the lack of systematic and quantitative experimental and computational approaches. Using the cell and nuclear boundaries as landmarks, we generated a 4D ...

  11. Modeling an Excitable Biosynthetic Tissue with Inherent Variability for Paired Computational-Experimental Studies.

    Directory of Open Access Journals (Sweden)

    Tanmay A Gokhale

    2017-01-01

    Full Text Available To understand how excitable tissues give rise to arrhythmias, it is crucially necessary to understand the electrical dynamics of cells in the context of their environment. Multicellular monolayer cultures have proven useful for investigating arrhythmias and other conduction anomalies, and because of their relatively simple structure, these constructs lend themselves to paired computational studies that often help elucidate mechanisms of the observed behavior. However, tissue cultures of cardiomyocyte monolayers currently require the use of neonatal cells with ionic properties that change rapidly during development and have thus been poorly characterized and modeled to date. Recently, Kirkton and Bursac demonstrated the ability to create biosynthetic excitable tissues from genetically engineered and immortalized HEK293 cells with well-characterized electrical properties and the ability to propagate action potentials. In this study, we developed and validated a computational model of these excitable HEK293 cells (called "Ex293" cells using existing electrophysiological data and a genetic search algorithm. In order to reproduce not only the mean but also the variability of experimental observations, we examined what sources of variation were required in the computational model. Random cell-to-cell and inter-monolayer variation in both ionic conductances and tissue conductivity was necessary to explain the experimentally observed variability in action potential shape and macroscopic conduction, and the spatial organization of cell-to-cell conductance variation was found to not impact macroscopic behavior; the resulting model accurately reproduces both normal and drug-modified conduction behavior. The development of a computational Ex293 cell and tissue model provides a novel framework to perform paired computational-experimental studies to study normal and abnormal conduction in multidimensional excitable tissue, and the methodology of modeling

  12. Experimental and computational analysis of steam condensation in the presence of air and helium

    International Nuclear Information System (INIS)

    Bucci, M.

    2010-01-01

    Among the different phenomena expected to occur within nuclear reactor containments during a postulated loss of coolant accident, condensation on containment walls plays a major role, since it represents an important heat sink for evacuating the energy released by the discharge of the primary water. Nevertheless, condensation strongly affects other relevant phenomena, like containment atmosphere mixing, that influences the distribution of non-condensable gases hypothetically delivered in severe accident conditions. In this scenario, the role of condensation is not obvious, since it can locally aid the hydrogen produced by the oxidation of the core claddings to concentrate and reach flammability limits, providing a dangerous effect instead of a positive one. The understanding of condensation in the presence of air and hydrogen is therefore a fundamental task for the safety analyses of reactor containments. This research has been carried out with the aim to contribute to the understanding of these phenomena. A double strategy has been adopted, including complementary experimental and computational activities. Novel data have been made available by the CONAN facility, investigating the effects induced by light non-condensable gases in experimental configurations that were scarcely investigated in past studies. Computational fluid dynamics (CFD) condensation models have been developed and validated. The suitability of helium as a substitute for hydrogen in experimental activities has been investigated by theoretical and computational analyses allowing to establish simple criteria for the scaling of condensation tests in the presence of a light non-condensable gas. (authors)

  13. Computational Fluid Dynamics Modeling of the Human Pulmonary Arteries with Experimental Validation.

    Science.gov (United States)

    Bordones, Alifer D; Leroux, Matthew; Kheyfets, Vitaly O; Wu, Yu-An; Chen, Chia-Yuan; Finol, Ender A

    2018-05-21

    Pulmonary hypertension (PH) is a chronic progressive disease characterized by elevated pulmonary arterial pressure, caused by an increase in pulmonary arterial impedance. Computational fluid dynamics (CFD) can be used to identify metrics representative of the stage of PH disease. However, experimental validation of CFD models is often not pursued due to the geometric complexity of the model or uncertainties in the reproduction of the required flow conditions. The goal of this work is to validate experimentally a CFD model of a pulmonary artery phantom using a particle image velocimetry (PIV) technique. Rapid prototyping was used for the construction of the patient-specific pulmonary geometry, derived from chest computed tomography angiography images. CFD simulations were performed with the pulmonary model with a Reynolds number matching those of the experiments. Flow rates, the velocity field, and shear stress distributions obtained with the CFD simulations were compared to their counterparts from the PIV flow visualization experiments. Computationally predicted flow rates were within 1% of the experimental measurements for three of the four branches of the CFD model. The mean velocities in four transversal planes of study were within 5.9 to 13.1% of the experimental mean velocities. Shear stresses were qualitatively similar between the two methods with some discrepancies in the regions of high velocity gradients. The fluid flow differences between the CFD model and the PIV phantom are attributed to experimental inaccuracies and the relative compliance of the phantom. This comparative analysis yielded valuable information on the accuracy of CFD predicted hemodynamics in pulmonary circulation models.

  14. Radiation chemistry

    International Nuclear Information System (INIS)

    Rodgers, F.; Rodgers, M.A.

    1987-01-01

    The contents of this book include: Interaction of ionizing radiation with matter; Primary products in radiation chemistry; Theoretical aspects of radiation chemistry; Theories of the solvated electron; The radiation chemistry of gases; Radiation chemistry of colloidal aggregates; Radiation chemistry of the alkali halides; Radiation chemistry of polymers; Radiation chemistry of biopolymers; Radiation processing and sterilization; and Compound index

  15. Standard molar enthalpy of formation of 1-benzosuberone: An experimental and computational study

    International Nuclear Information System (INIS)

    Miranda, Margarida S.; Morais, Victor M.F.; Matos, M. Agostinha R.; Liebman, Joel F.

    2010-01-01

    The energetics of 1-benzosuberone was studied by a combination of calorimetric techniques and computational calculations. The standard (p o = 0.1 MPa) molar enthalpy of formation of 1-benzosuberone, in the liquid phase, was derived from the massic energy of combustion, in oxygen, at T = 298.15 K, measured by static bomb combustion calorimetry. The standard molar enthalpy of vaporization, at T = 298.15 K, was measured by Calvet microcalorimetry. From these two parameters the standard (p o = 0.1 MPa) molar enthalpy of formation, in the gaseous phase, at T = 298.15 K, was derived: -(96.1 ± 3.4) kJ . mol -1 . The G3(MP2)//B3LYP composite method and appropriate reactions were used to computationally calculate the standard molar enthalpy of formation of 1-benzosuberone, in the gaseous phase, at T = 298.15 K. The computational results are in very good agreement with the experimental value.

  16. Combined computational and experimental approach to improve the assessment of mitral regurgitation by echocardiography.

    Science.gov (United States)

    Sonntag, Simon J; Li, Wei; Becker, Michael; Kaestner, Wiebke; Büsen, Martin R; Marx, Nikolaus; Merhof, Dorit; Steinseifer, Ulrich

    2014-05-01

    Mitral regurgitation (MR) is one of the most frequent valvular heart diseases. To assess MR severity, color Doppler imaging (CDI) is the clinical standard. However, inadequate reliability, poor reproducibility and heavy user-dependence are known limitations. A novel approach combining computational and experimental methods is currently under development aiming to improve the quantification. A flow chamber for a circulatory flow loop was developed. Three different orifices were used to mimic variations of MR. The flow field was recorded simultaneously by a 2D Doppler ultrasound transducer and Particle Image Velocimetry (PIV). Computational Fluid Dynamics (CFD) simulations were conducted using the same geometry and boundary conditions. The resulting computed velocity field was used to simulate synthetic Doppler signals. Comparison between PIV and CFD shows a high level of agreement. The simulated CDI exhibits the same characteristics as the recorded color Doppler images. The feasibility of the proposed combination of experimental and computational methods for the investigation of MR is shown and the numerical methods are successfully validated against the experiments. Furthermore, it is discussed how the approach can be used in the long run as a platform to improve the assessment of MR quantification.

  17. Survey of engineering computational methods and experimental programs for estimating supersonic missile aerodynamic characteristics

    Science.gov (United States)

    Sawyer, W. C.; Allen, J. M.; Hernandez, G.; Dillenius, M. F. E.; Hemsch, M. J.

    1982-01-01

    This paper presents a survey of engineering computational methods and experimental programs used for estimating the aerodynamic characteristics of missile configurations. Emphasis is placed on those methods which are suitable for preliminary design of conventional and advanced concepts. An analysis of the technical approaches of the various methods is made in order to assess their suitability to estimate longitudinal and/or lateral-directional characteristics for different classes of missile configurations. Some comparisons between the predicted characteristics and experimental data are presented. These comparisons are made for a large variation in flow conditions and model attitude parameters. The paper also presents known experimental research programs developed for the specific purpose of validating analytical methods and extending the capability of data-base programs.

  18. A hybrid computational-experimental approach for automated crystal structure solution

    Science.gov (United States)

    Meredig, Bryce; Wolverton, C.

    2013-02-01

    Crystal structure solution from diffraction experiments is one of the most fundamental tasks in materials science, chemistry, physics and geology. Unfortunately, numerous factors render this process labour intensive and error prone. Experimental conditions, such as high pressure or structural metastability, often complicate characterization. Furthermore, many materials of great modern interest, such as batteries and hydrogen storage media, contain light elements such as Li and H that only weakly scatter X-rays. Finally, structural refinements generally require significant human input and intuition, as they rely on good initial guesses for the target structure. To address these many challenges, we demonstrate a new hybrid approach, first-principles-assisted structure solution (FPASS), which combines experimental diffraction data, statistical symmetry information and first-principles-based algorithmic optimization to automatically solve crystal structures. We demonstrate the broad utility of FPASS to clarify four important crystal structure debates: the hydrogen storage candidates MgNH and NH3BH3; Li2O2, relevant to Li-air batteries; and high-pressure silane, SiH4.

  19. EXPERIMENTAL AND COMPUTATIONAL STUDIES OF THE FORMATION MECHANISM OF PROTONATED INTERSTELLAR DIAZINES

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Zhe-Chen; Cole, Callie A.; Bierbaum, Veronica M. [Department of Chemistry and Biochemistry, University of Colorado, Boulder, CO 80309 (United States); Snow, Theodore P., E-mail: zhwa4666@colorado.edu [Department of Astrophysical and Planetary Sciences, University of Colorado, Boulder, CO 80309 (United States)

    2015-01-10

    Studies of interstellar chemistry have grown in number and complexity by both observations and laboratory measurements, and nitrogen-containing aromatics have been implicated as important interstellar molecules. In this paper, the gas-phase collision induced dissociation (CID) processes of protonated pyridazine (1,2-diazine), pyrimidine (1,3-diazine), and pyrazine (1,4-diazine) cations (C{sub 4}H{sub 5}N{sub 2} {sup +}) are investigated in detail both experimentally and theoretically. The major neutral loss for all three CID processes is HCN, leading to the formation of C{sub 3}H{sub 4}N{sup +} isomers; our density functional theory (DFT) calculations support and elucidate our experimental results. The formation of C{sub 3}H{sub 4}N{sup +} isomers from the reaction of abundant interstellar acrylonitrile (CH{sub 2}CHCN) and H{sup +}is also studied employing DFT calculations. Our results lead to a novel mechanism for interstellar protonated diazine formation from the consecutive reactions of CH{sub 2}CHCN+ H{sup +} + HCN. Moreover, our results motivate the continuing search for interstellar C{sub 3}H{sub 4}N{sup +} isomers as well as polycyclic aromatic N-containing hydrocarbons (PANHs)

  20. Computational and experimental optimization of the exhaust air energy recovery wind turbine generator

    International Nuclear Information System (INIS)

    Tabatabaeikia, Seyedsaeed; Ghazali, Nik Nazri Bin Nik; Chong, Wen Tong; Shahizare, Behzad; Izadyar, Nima; Esmaeilzadeh, Alireza; Fazlizan, Ahmad

    2016-01-01

    Highlights: • Studying the viability of harvesting wasted energy by exhaust air recovery generator. • Optimizing the design using response surface methodology. • Validation of optimization and computation result by performing experimental tests. • Investigation of flow behaviour using computational fluid dynamic simulations. • Performing the technical and economic study of the exhaust air recovery generator. - Abstract: This paper studies the optimization of an innovative exhaust air recovery wind turbine generator through computational fluid dynamic (CFD) simulations. The optimization strategy aims to optimize the overall system energy generation and simultaneously guarantee that it does not violate the cooling tower performance in terms of decreasing airflow intake and increasing fan motor power consumption. The wind turbine rotor position, modifying diffuser plates, and introducing separator plates to the design are considered as the variable factors for the optimization. The generated power coefficient is selected as optimization objective. Unlike most of previous optimizations in field of wind turbines, in this study, response surface methodology (RSM) as a method of analytical procedures optimization has been utilised by using multivariate statistic techniques. A comprehensive study on CFD parameters including the mesh resolution, the turbulence model and transient time step values is presented. The system is simulated using SST K-ω turbulence model and then both computational and optimization results are validated by experimental data obtained in laboratory. Results show that the optimization strategy can improve the wind turbine generated power by 48.6% compared to baseline design. Meanwhile, it is able to enhance the fan intake airflow rate and decrease fan motor power consumption. The obtained optimization equations are also validated by both CFD and experimental results and a negligible deviation in range of 6–8.5% is observed.

  1. A detailed experimental study of a DNA computer with two endonucleases.

    Science.gov (United States)

    Sakowski, Sebastian; Krasiński, Tadeusz; Sarnik, Joanna; Blasiak, Janusz; Waldmajer, Jacek; Poplawski, Tomasz

    2017-07-14

    Great advances in biotechnology have allowed the construction of a computer from DNA. One of the proposed solutions is a biomolecular finite automaton, a simple two-state DNA computer without memory, which was presented by Ehud Shapiro's group at the Weizmann Institute of Science. The main problem with this computer, in which biomolecules carry out logical operations, is its complexity - increasing the number of states of biomolecular automata. In this study, we constructed (in laboratory conditions) a six-state DNA computer that uses two endonucleases (e.g. AcuI and BbvI) and a ligase. We have presented a detailed experimental verification of its feasibility. We described the effect of the number of states, the length of input data, and the nondeterminism on the computing process. We also tested different automata (with three, four, and six states) running on various accepted input words of different lengths such as ab, aab, aaab, ababa, and of an unaccepted word ba. Moreover, this article presents the reaction optimization and the methods of eliminating certain biochemical problems occurring in the implementation of a biomolecular DNA automaton based on two endonucleases.

  2. Thermodynamic properties of 1-naphthol: Mutual validation of experimental and computational results

    International Nuclear Information System (INIS)

    Chirico, Robert D.; Steele, William V.; Kazakov, Andrei F.

    2015-01-01

    Highlights: • Heat capacities were measured for the temperature range 5 K to 445 K. • Vapor pressures were measured for the temperature range 370 K to 570 K. • Computed and derived properties for ideal gas entropies are in excellent accord. • The enthalpy of combustion was measured and shown to be consistent with reliable literature values. • Thermodynamic consistency analysis revealed anomalous literature data. - Abstract: Thermodynamic properties for 1-naphthol (Chemical Abstracts registry number [90-15-3]) in the ideal-gas state are reported based on both experimental and computational methods. Measured properties included the triple-point temperature, enthalpy of fusion, and heat capacities for the crystal and liquid phases by adiabatic calorimetry; vapor pressures by inclined-piston manometry and comparative ebulliometry; and the enthalpy of combustion of the crystal phase by oxygen bomb calorimetry. Critical properties were estimated. Entropies for the ideal-gas state were derived from the experimental studies for the temperature range 298.15 ⩽ T/K ⩽ 600, and independent statistical calculations were performed based on molecular geometry optimization and vibrational frequencies calculated at the B3LYP/6-31+G(d,p) level of theory. The mutual validation of the independent experimental and computed results is achieved with a scaling factor of 0.975 applied to the calculated vibrational frequencies. This same scaling factor was successfully applied in the analysis of results for other polycyclic molecules, as described in a series of recent articles by this research group. This article reports the first extension of this approach to a hydroxy-aromatic compound. All experimental results are compared with property values reported in the literature. Thermodynamic consistency between properties is used to show that several studies in the literature are erroneous. The enthalpy of combustion for 1-naphthol was also measured in this research, and excellent

  3. Computational and experimental analysis of supersonic air ejector: Turbulence modeling and assessment of 3D effects

    International Nuclear Information System (INIS)

    Mazzelli, Federico; Little, Adrienne B.; Garimella, Srinivas; Bartosiewicz, Yann

    2015-01-01

    Highlights: • Computational and experimental assessment of computational techniques for ejector flows. • Comparisons to 2D/3D (k–ε, k–ε realizable, k–ω SST, and stress–ω RSM) turbulence models. • k–ω SST model performs best while ε-based models more accurate at low motive pressures. • Good on-design agreement across 2D and 3D models; off-design needs 3D simulations. - Abstract: Numerical and experimental analyses are performed on a supersonic air ejector to evaluate the effectiveness of commonly-used computational techniques when predicting ejector flow characteristics. Three series of experimental curves at different operating conditions are compared with 2D and 3D simulations using RANS, steady, wall-resolved models. Four different turbulence models are tested: k–ε, k–ε realizable, k–ω SST, and the stress–ω Reynolds Stress Model. An extensive analysis is performed to interpret the differences between numerical and experimental results. The results show that while differences between turbulence models are typically small with respect to the prediction of global parameters such as ejector inlet mass flow rates and Mass Entrainment Ratio (MER), the k–ω SST model generally performs best whereas ε-based models are more accurate at low motive pressures. Good agreement is found across all 2D and 3D models at on-design conditions. However, prediction at off-design conditions is only acceptable with 3D models, making 3D simulations mandatory to correctly predict the critical pressure and achieve reasonable results at off-design conditions. This may partly depend on the specific geometry under consideration, which in the present study has a rectangular cross section with low aspect ratio.

  4. Magnetical and optical properties of nanodiamonds can be tuned by particles surface chemistry: theoretical and experimental study

    Czech Academy of Sciences Publication Activity Database

    Kratochvílová, Irena; Šebera, Jakub; Ashcheulov, Petr; Golan, Martin; Ledvina, Miroslav; Mičová, Júlia; Mravec, F.; Kovalenko, A.; Zverev, D.; Yavkin, B.; Orlinskii, S.; Záliš, Stanislav; Fišerová, Anna; Richter, Jan; Šefc, L.; Turánek, J.

    2014-01-01

    Roč. 118, č. 43 (2014), s. 25245-25252 ISSN 1932-7447 R&D Projects: GA TA ČR TA01011165; GA ČR(CZ) GA14-10279S Institutional support: RVO:68378271 ; RVO:61388971 ; RVO:61388963 ; RVO:61388955 Keywords : nanodiamond particles * NV luminescent centers * surface functionalization * DFT Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.772, year: 2014

  5. A novel computational framework for deducing muscle synergies from experimental joint moments

    Directory of Open Access Journals (Sweden)

    Anantharaman eGopalakrishnan

    2014-12-01

    Full Text Available Prior experimental studies have hypothesized the existence of a ‘muscle synergy’ based control scheme for producing limb movements and locomotion in vertebrates. Such synergies have been suggested to consist of fixed muscle grouping schemes with the co-activation of all muscles in a synergy resulting in limb movement. Quantitative representations of these groupings (termed muscle weightings and their control signals (termed synergy controls have traditionally been derived by the factorization of experimentally measured EMG. This study presents a novel approach for deducing these weightings and controls from inverse dynamic joint moments that are computed from an alternative set of experimental measurements – movement kinematics and kinetics. This technique was applied to joint moments for healthy human walking at 0.7 and 1.7 m/s, and two sets of ‘simulated’ synergies were computed based on two different criteria (1 synergies were required to minimize errors between experimental and simulated joint moments in a musculoskeletal model (pure-synergy solution (2 along with minimizing joint moment errors, synergies also minimized muscle activation levels (optimal-synergy solution. On comparing the two solutions, it was observed that the introduction of optimality requirements (optimal-synergy to a control strategy solely aimed at reproducing the joint moments (pure-synergy did not necessitate major changes in the muscle grouping within synergies or the temporal profiles of synergy control signals. Synergies from both the simulated solutions exhibited many similarities to EMG derived synergies from a previously published study, thus implying that the analysis of the two different types of experimental data reveals similar, underlying synergy structures.

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

    International Nuclear Information System (INIS)

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

    2015-01-01

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

  7. Investigation and experimental validation of the contribution of optical interconnects in the SYMPHONIE massively parallel computer

    International Nuclear Information System (INIS)

    Scheer, Patrick

    1998-01-01

    Progress in microelectronics lead to electronic circuits which are increasingly integrated, with an operating frequency and an inputs/outputs count larger than the ones supported by printed circuit board and back-plane technologies. As a result, distributed systems with several boards cannot fully exploit the performance of integrated circuits. In synchronous parallel computers, the situation is worsen since the overall system performances rely on the efficiency of electrical interconnects between the integrated circuits which include the processing elements (PE). The study of a real parallel computer named SYMPHONIE shows for instance that the system operating frequency is far smaller than the capabilities of the microelectronics technology used for the PE implementation. Optical interconnections may cancel these limitations by providing more efficient connections between the PE. Especially, free-space optical interconnections based on vertical-cavity surface-emitting lasers (VCSEL), micro-lens and PIN photodiodes are compatible with the required features of the PE communications. Zero bias modulation of VCSEL with CMOS-compatible digital signals is studied and experimentally demonstrated. A model of the propagation of truncated gaussian beams through micro-lenses is developed. It is then used to optimise the geometry of the detection areas. A dedicated mechanical system is also proposed and implemented for integrating free-space optical interconnects in a standard electronic environment, representative of the one of parallel computer systems. A specially designed demonstrator provides the experimental validation of the above physical concepts. (author) [fr

  8. Experimental and computer thermodynamics evaluations of an Al-Si-Coating on a quenchable steel

    International Nuclear Information System (INIS)

    Trindade, Vicente Braz

    2017-01-01

    High-strength steels are commonly used in the automobile industry in order to reduce the weight of the vehicles. However, a technical difficulty appears due to the need of hot stamping of the components, which leads to oxidation. Therefore, the application of a coating on the substrate to avoid high-temperature oxidation is used. In this work, experimental analysis and computer thermodynamic calculation were used to describe the phase transformations within an Al-Si coating on a quenchable high strength steel. The Al-Si coating was deposited by hot dipping and its characterization was done using SEM and XRD techniques. Computer thermodynamics calculations were done using the commercial software FactSage using the Calphad methodology. It demonstrated a good relationship between the experimental results and the computer calculations of phase stabilities for the as-deposited condition and after diffusion experiment at 920 deg C for 7 minutes, which simulates the thermal cycle of hot stamping of the quenchable steel used. (author)

  9. A theoretical and experimental study of neuromorphic atomic switch networks for reservoir computing.

    Science.gov (United States)

    Sillin, Henry O; Aguilera, Renato; Shieh, Hsien-Hang; Avizienis, Audrius V; Aono, Masakazu; Stieg, Adam Z; Gimzewski, James K

    2013-09-27

    Atomic switch networks (ASNs) have been shown to generate network level dynamics that resemble those observed in biological neural networks. To facilitate understanding and control of these behaviors, we developed a numerical model based on the synapse-like properties of individual atomic switches and the random nature of the network wiring. We validated the model against various experimental results highlighting the possibility to functionalize the network plasticity and the differences between an atomic switch in isolation and its behaviors in a network. The effects of changing connectivity density on the nonlinear dynamics were examined as characterized by higher harmonic generation in response to AC inputs. To demonstrate their utility for computation, we subjected the simulated network to training within the framework of reservoir computing and showed initial evidence of the ASN acting as a reservoir which may be optimized for specific tasks by adjusting the input gain. The work presented represents steps in a unified approach to experimentation and theory of complex systems to make ASNs a uniquely scalable platform for neuromorphic computing.

  10. Experimental and computational study on thermoelectric generators using thermosyphons with phase change as heat exchangers

    International Nuclear Information System (INIS)

    Araiz, M.; Martínez, A.; Astrain, D.; Aranguren, P.

    2017-01-01

    Highlights: • Thermosyphon with phase change heat exchanger computational model. • Construction and experimentation of a prototype. • ±9% of maximum deviation from experimental values of the main outputs. • Influence of the auxiliary equipment on the net power generation. - Abstract: An important issue in thermoelectric generators is the thermal design of the heat exchangers since it can improve their performance by increasing the heat absorbed or dissipated by the thermoelectric modules. Due to its several advantages, compared to conventional dissipation systems, a thermosyphon heat exchanger with phase change is proposed to be placed on the cold side of thermoelectric generators. Some of these advantages are: high heat-transfer rates; absence of moving parts and lack of auxiliary consumption (because fans or pumps are not required); and the fact that these systems are wickless. A computational model is developed to design and predict the behaviour of this heat exchangers. Furthermore, a prototype has been built and tested in order to demonstrate its performance and validate the computational model. The model predicts the thermal resistance of the heat exchanger with a relative error in the interval [−8.09; 7.83] in the 95% of the cases. Finally, the use of thermosyphons with phase change in thermoelectric generators has been studied in a waste-heat recovery application, stating that including them on the cold side of the generators improves the net thermoelectric production by 36% compared to that obtained with finned dissipators under forced convection.

  11. Experimental and computer thermodynamics evaluations of an Al-Si-Coating on a quenchable steel

    Energy Technology Data Exchange (ETDEWEB)

    Trindade, Vicente Braz, E-mail: vicentebraz@yahoo.com.b [Universidade Federal de Ouro Preto (UFOP), Ouro Preto, MG (Brazil). Escola de Minas. Departamento de Engenharia Metalurgica e de Materiais; Christ, Hans-Juergen, E-mail: christ@ifwt.mb.uni-siegen.de [University of Siegen (Germany)

    2017-01-15

    High-strength steels are commonly used in the automobile industry in order to reduce the weight of the vehicles. However, a technical difficulty appears due to the need of hot stamping of the components, which leads to oxidation. Therefore, the application of a coating on the substrate to avoid high-temperature oxidation is used. In this work, experimental analysis and computer thermodynamic calculation were used to describe the phase transformations within an Al-Si coating on a quenchable high strength steel. The Al-Si coating was deposited by hot dipping and its characterization was done using SEM and XRD techniques. Computer thermodynamics calculations were done using the commercial software FactSage using the Calphad methodology. It demonstrated a good relationship between the experimental results and the computer calculations of phase stabilities for the as-deposited condition and after diffusion experiment at 920 deg C for 7 minutes, which simulates the thermal cycle of hot stamping of the quenchable steel used. (author)

  12. A sense of life: computational and experimental investigations with models of biochemical and evolutionary processes.

    Science.gov (United States)

    Mishra, Bud; Daruwala, Raoul-Sam; Zhou, Yi; Ugel, Nadia; Policriti, Alberto; Antoniotti, Marco; Paxia, Salvatore; Rejali, Marc; Rudra, Archisman; Cherepinsky, Vera; Silver, Naomi; Casey, William; Piazza, Carla; Simeoni, Marta; Barbano, Paolo; Spivak, Marina; Feng, Jiawu; Gill, Ofer; Venkatesh, Mysore; Cheng, Fang; Sun, Bing; Ioniata, Iuliana; Anantharaman, Thomas; Hubbard, E Jane Albert; Pnueli, Amir; Harel, David; Chandru, Vijay; Hariharan, Ramesh; Wigler, Michael; Park, Frank; Lin, Shih-Chieh; Lazebnik, Yuri; Winkler, Franz; Cantor, Charles R; Carbone, Alessandra; Gromov, Mikhael

    2003-01-01

    We collaborate in a research program aimed at creating a rigorous framework, experimental infrastructure, and computational environment for understanding, experimenting with, manipulating, and modifying a diverse set of fundamental biological processes at multiple scales and spatio-temporal modes. The novelty of our research is based on an approach that (i) requires coevolution of experimental science and theoretical techniques and (ii) exploits a certain universality in biology guided by a parsimonious model of evolutionary mechanisms operating at the genomic level and manifesting at the proteomic, transcriptomic, phylogenic, and other higher levels. Our current program in "systems biology" endeavors to marry large-scale biological experiments with the tools to ponder and reason about large, complex, and subtle natural systems. To achieve this ambitious goal, ideas and concepts are combined from many different fields: biological experimentation, applied mathematical modeling, computational reasoning schemes, and large-scale numerical and symbolic simulations. From a biological viewpoint, the basic issues are many: (i) understanding common and shared structural motifs among biological processes; (ii) modeling biological noise due to interactions among a small number of key molecules or loss of synchrony; (iii) explaining the robustness of these systems in spite of such noise; and (iv) cataloging multistatic behavior and adaptation exhibited by many biological processes.

  13. Experimental studies and modelling of cation interactions with solid materials: application to the MIMICC project. (Multidimensional Instrumented Module for Investigations on chemistry-transport Coupled Codes)

    International Nuclear Information System (INIS)

    Hardin, Emmanuelle

    1999-01-01

    The study of cation interactions with solid materials is useful in order to define the chemistry interaction component of the MIMICC project (Multidimensional Instrumented Module for Investigations on chemistry-transport Coupled Codes). This project will validate the chemistry-transport coupled codes. Database have to be supplied on the cesium or ytterbium interactions with solid materials in suspension. The solid materials are: a strong cation exchange resin, a natural sand which presents small impurities, and a zirconium phosphate. The cation exchange resin is useful to check that the surface complexation theory can be applied on a pure cation exchanger. The sand is a natural material, and its isotherms will be interpreted using pure oxide-cation system data, such as pure silica-cation data. Then the study on the zirconium phosphate salt is interesting because of the increasing complexity in the processes (dissolution, sorption and co-precipitation). These data will enable to approach natural systems, constituted by several complex solids which can interfere on each other. These data can also be used for chemistry-transport coupled codes. Potentiometric titration, sorption isotherms, sorption kinetics, cation surface saturation curves are made, in order to obtain the different parameters relevant to the cation sorption at the solid surface, for each solid-electrolyte-cation system. The influence of different parameters such as ionic strength, pH, and electrolyte is estimated. All the experimental curves are fitted with FITEQL code based on the surface complexation theory using the constant capacitance model, in order to give a mechanistic interpretation of the ion retention phenomenon at the solid surface. The speciation curves of all systems are plotted, using the FITEQL code too. Systems with an increasing complexity are studied: dissolution, sorption and coprecipitation coexist in the cation-salt systems. Then the data obtained on each single solid, considered

  14. Artificial soils from alluvial tin mining wastes in Malaysia--a study of soil chemistry following experimental treatments and the impact of mycorrhizal treatment on growth and foliar chemistry.

    Science.gov (United States)

    Tompkins, David S; Bakar, Baki B; Hill, Steve J

    2012-01-01

    For decades Malaysia was the world's largest producer of Sn, but now the vast open cast mining operations have left a legacy of some 100,000 ha of what is effectively wasteland, covered with a mosaic of tailings and lagoons. Few plants naturally recolonise these areas. The demand for such land for both urban expansion and agricultural use has presented an urgent need for better characterisation. This study reports on the formation of artificial soils from alluvial Sn mining waste with a focus on the effects of experimental treatments on soil chemistry. Soil organic matter, clay, and pH were manipulated in a controlled environment. Adding both clay tailings and peat enhanced the cation exchange capacity of sand tailings but also reduced the pH. The addition of peat reduced the extractable levels of some elements but increased the availability of Ca and Mg, thus proving beneficial. The use of clay tailings increased the levels of macro and micronutrients but also released Al, As, La, Pb and U. Additionally, the effects of soil mix and mycorrhizal treatments on growth and foliar chemistry were studied. Two plant species were selected: Panicum milicaeum and Pueraria phaseoloides. Different growth patterns were observed with respect to the additions of peat and clay. The results for mycorrhizal treatment (live inoculum or sterile carrier medium) are more complex, but both resulted in improved growth. The use of mycorrhizal fungi could greatly enhance rehabilitation efforts on sand tailings.

  15. Current status and future prospects for enabling chemistry technology in the drug discovery process.

    Science.gov (United States)

    Djuric, Stevan W; Hutchins, Charles W; Talaty, Nari N

    2016-01-01

    This review covers recent advances in the implementation of enabling chemistry technologies into the drug discovery process. Areas covered include parallel synthesis chemistry, high-throughput experimentation, automated synthesis and purification methods, flow chemistry methodology including photochemistry, electrochemistry, and the handling of "dangerous" reagents. Also featured are advances in the "computer-assisted drug design" area and the expanding application of novel mass spectrometry-based techniques to a wide range of drug discovery activities.

  16. Current status and future prospects for enabling chemistry technology in the drug discovery process

    Science.gov (United States)

    Djuric, Stevan W.; Hutchins, Charles W.; Talaty, Nari N.

    2016-01-01

    This review covers recent advances in the implementation of enabling chemistry technologies into the drug discovery process. Areas covered include parallel synthesis chemistry, high-throughput experimentation, automated synthesis and purification methods, flow chemistry methodology including photochemistry, electrochemistry, and the handling of “dangerous” reagents. Also featured are advances in the “computer-assisted drug design” area and the expanding application of novel mass spectrometry-based techniques to a wide range of drug discovery activities. PMID:27781094

  17. Experimental realization of nondestructive discrimination of Bell states using a five-qubit quantum computer

    Science.gov (United States)

    Sisodia, Mitali; Shukla, Abhishek; Pathak, Anirban

    2017-12-01

    A scheme for distributed quantum measurement that allows nondestructive or indirect Bell measurement was proposed by Gupta et al [1]. In the present work, Gupta et al.'s scheme is experimentally realized using the five-qubit super-conductivity-based quantum computer, which has been recently placed in cloud by IBM Corporation. The experiment confirmed that the Bell state can be constructed and measured in a nondestructive manner with a reasonably high fidelity. A comparison of the outcomes of this study and the results obtained earlier in an NMR-based experiment (Samal et al. (2010) [10]) has also been performed. The study indicates that to make a scalable SQUID-based quantum computer, errors introduced by the gates (in the present technology) have to be reduced considerably.

  18. Investigation on human serum albumin and Gum Tragacanth interactions using experimental and computational methods.

    Science.gov (United States)

    Moradi, Sajad; Taran, Mojtaba; Shahlaei, Mohsen

    2018-02-01

    The study on the interaction of human serum albumin and Gum Tragacanth, a biodegradable bio-polymer, has been undertaken. For this purpose, several experimental and computational methods were used. Investigation of thermodynamic parameters and mode of interactions were carried out using Fluorescence spectroscopy in 300 and 310K. Also, a Fourier transformed infrared spectra and synchronous fluorescence spectroscopy was performed. To give detailed insight of possible interactions, docking and molecular dynamic simulations were also applied. Results show that the interaction is based on hydrogen bonding and van der Waals forces. Structural analysis implies on no adverse change in protein conformation during binding of GT. Furthermore, computational methods confirm some evidence on secondary structure enhancement of protein as a presence of combining with Gum Tragacanth. Copyright © 2017 Elsevier B.V. All rights reserved.

  19. Integration of computational modeling and experimental techniques to design fuel surrogates

    DEFF Research Database (Denmark)

    Choudhury, H.A.; Intikhab, S.; Kalakul, Sawitree

    2017-01-01

    performance. A simplified alternative is to develop surrogate fuels that have fewer compounds and emulate certain important desired physical properties of the target fuels. Six gasoline blends were formulated through a computer aided model based technique “Mixed Integer Non-Linear Programming” (MINLP...... Virtual Process-Product Design Laboratory (VPPD-Lab) are applied onto the defined compositions of the surrogate gasoline. The aim is to primarily verify the defined composition of gasoline by means of VPPD-Lab. ρ, η and RVP are calculated with more accuracy and constraints such as distillation curve...... and flash point on the blend design are also considered. A post-design experiment-based verification step is proposed to further improve and fine-tune the “best” selected gasoline blends following the computation work. Here, advanced experimental techniques are used to measure the RVP, ρ, η, RON...

  20. The enthalpies of formation of alkyl carbamates: Experimental and computational redetermination

    International Nuclear Information System (INIS)

    Santos, Ana Filipa L.O.M.; Ribeiro da Silva, Manuel A.V.

    2013-01-01

    Highlights: ► Combustion calorimetry was used to redetermine Δ f H m o (cr) of methyl and ethyl carbamates. ► Δ cr g H m o of methyl and ethyl carbamates were redetermined by Calvet Microcalorimetry. ► Gas-phase Δ f H m o of the studied compounds have been derived from the experimental values of Δ f H m o (cr) and Δ cr g H m o . ► Gas-phase Δ f H m o of the studied compounds have been calculated by computational thermochemistry. ► The obtained Δ f H m o (g) for the alkylcarbamates are discussed versus literature values for the same compounds. - Abstract: In the present work, a redetermination of thermochemical data of methyl carbamate and ethyl carbamate was performed by both experimental and computational techniques. Their gas-phase standard (p o = 0.1 MPa) molar enthalpies of formation, Δ f H m o (g), at T = 298.15 K, were derived from the standard molar enthalpies of formation, in the crystalline phase, Δ f H m o (cr), and from the standard molar enthalpies of sublimation, Δ cr g H m o at T = 298.15 K, measured, respectively, by static bomb combustion calorimetry and high temperature Calvet microcalorimetry. The experimental results were compared with computational data, calculated at the G3(MP2)//B3LYP level, as well as with values reported in the literature. At the B3LYP/6-31G(d) level of theory, the molecular structure of both carbamates was obtained.

  1. Practical experimental certification of computational quantum gates using a twirling procedure.

    Science.gov (United States)

    Moussa, Osama; da Silva, Marcus P; Ryan, Colm A; Laflamme, Raymond

    2012-08-17

    Because of the technical difficulty of building large quantum computers, it is important to be able to estimate how faithful a given implementation is to an ideal quantum computer. The common approach of completely characterizing the computation process via quantum process tomography requires an exponential amount of resources, and thus is not practical even for relatively small devices. We solve this problem by demonstrating that twirling experiments previously used to characterize the average fidelity of quantum memories efficiently can be easily adapted to estimate the average fidelity of the experimental implementation of important quantum computation processes, such as unitaries in the Clifford group, in a practical and efficient manner with applicability in current quantum devices. Using this procedure, we demonstrate state-of-the-art coherent control of an ensemble of magnetic moments of nuclear spins in a single crystal solid by implementing the encoding operation for a 3-qubit code with only a 1% degradation in average fidelity discounting preparation and measurement errors. We also highlight one of the advances that was instrumental in achieving such high fidelity control.

  2. Parallel computing in experimental mechanics and optical measurement: A review (II)

    Science.gov (United States)

    Wang, Tianyi; Kemao, Qian

    2018-05-01

    With advantages such as non-destructiveness, high sensitivity and high accuracy, optical techniques have successfully integrated into various important physical quantities in experimental mechanics (EM) and optical measurement (OM). However, in pursuit of higher image resolutions for higher accuracy, the computation burden of optical techniques has become much heavier. Therefore, in recent years, heterogeneous platforms composing of hardware such as CPUs and GPUs, have been widely employed to accelerate these techniques due to their cost-effectiveness, short development cycle, easy portability, and high scalability. In this paper, we analyze various works by first illustrating their different architectures, followed by introducing their various parallel patterns for high speed computation. Next, we review the effects of CPU and GPU parallel computing specifically in EM & OM applications in a broad scope, which include digital image/volume correlation, fringe pattern analysis, tomography, hyperspectral imaging, computer-generated holograms, and integral imaging. In our survey, we have found that high parallelism can always be exploited in such applications for the development of high-performance systems.

  3. Read-only-memory-based quantum computation: Experimental explorations using nuclear magnetic resonance and future prospects

    International Nuclear Information System (INIS)

    Sypher, D.R.; Brereton, I.M.; Wiseman, H.M.; Hollis, B.L.; Travaglione, B.C.

    2002-01-01

    Read-only-memory-based (ROM-based) quantum computation (QC) is an alternative to oracle-based QC. It has the advantages of being less 'magical', and being more suited to implementing space-efficient computation (i.e., computation using the minimum number of writable qubits). Here we consider a number of small (one- and two-qubit) quantum algorithms illustrating different aspects of ROM-based QC. They are: (a) a one-qubit algorithm to solve the Deutsch problem; (b) a one-qubit binary multiplication algorithm; (c) a two-qubit controlled binary multiplication algorithm; and (d) a two-qubit ROM-based version of the Deutsch-Jozsa algorithm. For each algorithm we present experimental verification using nuclear magnetic resonance ensemble QC. The average fidelities for the implementation were in the ranges 0.9-0.97 for the one-qubit algorithms, and 0.84-0.94 for the two-qubit algorithms. We conclude with a discussion of future prospects for ROM-based quantum computation. We propose a four-qubit algorithm, using Grover's iterate, for solving a miniature 'real-world' problem relating to the lengths of paths in a network

  4. Experimental and computational thermochemical study of the tri-, tetra-, and pentachloronitrobenzene isomers

    International Nuclear Information System (INIS)

    Ribeiro da Silva, Manuel A.V.; Lobo Ferreira, Ana I.M.C.; Cabral, Joana I.T.A.; Santos, Ana Filipa L.O.M.; Moreno, Ana Rita G.; Galvao, Tiago L.P.; Rocha, Ines M.; Fernandes, Paula M.V.; Salgueiro, Silvia Q.; Moura, Vanessa A.F.de; Oliveira, Isabel M.S.C.; Cotelo, Paula C.; Ribeiro, Mariana R.A.

    2009-01-01

    The standard (p 0 =0.1MPa) molar enthalpies of formation of 2,4,6-trichloronitrobenzene, 2,3,5,6-tetrachloronitrobenzene, and pentachloronitrobenzene, in the crystalline state, at T = 298.15 K, were derived from the standard massic energies of combustion, in oxygen, at T = 298.15 K, measured by rotating-bomb combustion calorimetry. The standard molar enthalpies of sublimation, at T = 298.15 K, of 2,4,6-trichloronitrobenzene and pentachloronitrobenzene, were determined from the dependence with the temperature of the vapour pressures, measured by the Knudsen mass-loss effusion method, whereas for 2,3,5,6-tetrachloronitrobenzene, the Calvet drop microcalorimetric technique was used. The experimental values are also compared with estimates based on G3(MP2)//B3LYP computations, which have also been extended to all the isomers of the trichloro- and tetrachloronitrobenzene that were not studied experimentally.

  5. A computer program for processing experimental Compton profile of solids and liquids

    International Nuclear Information System (INIS)

    Das, G.P.

    1984-01-01

    A computer program COMPRO has been developed for processing experimental Compton profile data of solids and liquids generated by inelastic gamma ray scattering using a solid state detector and a multichannel analyser. It also calculates the fourier transform of the profile yielding the one electron autocorrelation function in position space. The theory behind the method of calculation is outlined and the various data processing steps needed to be applied on the raw experimental data have been discussed in detail. A flow chart of the program is given and the various subroutines of the program, method of feeding the input data and the method of presenting the final result are briefly described. The procedure is illustrated by measurement on a polycrystalline sample of manganese. The actual listing of the program along with the test run input data and the test run output data is also given. (M.G.B.)

  6. Educational Game Design. Bridging the gab between computer based learning and experimental learning environments

    DEFF Research Database (Denmark)

    Andersen, Kristine

    2007-01-01

    Considering the rapidly growing amount of digital educational materials only few of them bridge the gab between experimental learning environments and computer based learning environments (Gardner, 1991). Observations from two cases in primary school and lower secondary school in the subject...... with a prototype of a MOO storyline. The aim of the MOO storyline is to challenge the potential of dialogue, user involvement, and learning responsibility and to use the children?s natural curiosity and motivation for game playing, especially when digital games involves other children. The paper proposes a model......, based on the narrative approach for experimental learning subjects, relying on ideas from Csikszentmihalyis notion of flow (Csikszentmihalyi, 1991), storyline-pedagogy (Meldgaard, 1994) and ideas from Howard Gardner (Gardner, 1991). The model forms the basis for educational games to be used in home...

  7. Experimental and computational fluid dynamics studies of mixing of complex oral health products

    Science.gov (United States)

    Cortada-Garcia, Marti; Migliozzi, Simona; Weheliye, Weheliye Hashi; Dore, Valentina; Mazzei, Luca; Angeli, Panagiota; ThAMes Multiphase Team

    2017-11-01

    Highly viscous non-Newtonian fluids are largely used in the manufacturing of specialized oral care products. Mixing often takes place in mechanically stirred vessels where the flow fields and mixing times depend on the geometric configuration and the fluid physical properties. In this research, we study the mixing performance of complex non-Newtonian fluids using Computational Fluid Dynamics models and validate them against experimental laser-based optical techniques. To this aim, we developed a scaled-down version of an industrial mixer. As test fluids, we used mixtures of glycerol and a Carbomer gel. The viscosities of the mixtures against shear rate at different temperatures and phase ratios were measured and found to be well described by the Carreau model. The numerical results were compared against experimental measurements of velocity fields from Particle Image Velocimetry (PIV) and concentration profiles from Planar Laser Induced Fluorescence (PLIF).

  8. Application of data base management systems for developing experimental data base using ES computers

    International Nuclear Information System (INIS)

    Vasil'ev, V.I.; Karpov, V.V.; Mikhajlyuk, D.N.; Ostroumov, Yu.A.; Rumyantsev, A.N.

    1987-01-01

    Modern data base measurement systems (DBMS) are widely used for development and operation of different data bases by assignment of data processing systems in economy, planning, management. But up today development and operation of data masses with experimental physical data in ES computer has been based mainly on the traditional technology of consequent or index-consequent files. The principal statements of DBMS technology applicability for compiling and operation of data bases with data on physical experiments are formulated based on the analysis of DBMS opportunities. It is shown that application of DBMS allows to essentially reduce general costs of calculational resources for development and operation of data bases and to decrease the scope of stored experimental data when analyzing information content of data

  9. Experimental and Computational Analysis of Water-Droplet Formation and Ejection Process Using Hollow Microneedle

    Science.gov (United States)

    Kato, Norihisa; Oka, Ryotaro; Sakai, Takahiro; Shibata, Takayuki; Kawashima, Takahiro; Nagai, Moeto; Mineta, Takashi; Makino, Eiji

    2011-06-01

    In this paper, we present the possibility of liquid delivery using fabricated hollow silicon dioxide microneedles of approximately 2 µm in diameter. As a fundamental study, the water-droplet formation and ejection process was examined via dynamic observations during water ejection tests and computational fluid dynamics (CFD) analysis. The experimental results indicated that fluid flow in a microneedle follows the Hagen-Poiseuille law, i.e., the flow rate is approximately directly proportional to the fourth power of the inner diameter. Moreover, the ejection pressure and maximum droplet curvature obtained using the proposed microfluid ejection model were in good agreement with the experimental results. The resulting ejection pressure is equal to the theoretical pressure difference of a spherical droplet, which is determined using the Young-Laplace equation. The maximum curvature of a droplet formed at the tip of a microneedle can be estimated on the basis of the contact angle theory expressed by the Young equation.

  10. FLICA III. A digital computer program for thermal-hydraulic analysis of reactors and experimental loops

    International Nuclear Information System (INIS)

    Plas, Roger.

    1975-05-01

    This computer program describes the flow and heat transfer in steady and transient state in two-phase flows. It is the present stage of the evolution about FLICA, FLICA II and FLICA II B codes which have been used and developed at CEA for the thermal-hydraulic analysis of reactors and experimental loops with heating rod bundles. In the mathematical model all the significant terms of the fundamental hydrodynamic equations are taken into account with the approximations of turbulent viscosity and conductivity. The two-phase flow is calculated by the homogeneous model with slip. In the flow direction an implicit resolution scheme is available, which make possible to study partial or total flow blockage, with upstream and downstream effects. A special model represents the helical wire effects in out-of pile experimental rod bundles [fr

  11. Reflectivity of 1D photonic crystals: A comparison of computational schemes with experimental results

    Science.gov (United States)

    Pérez-Huerta, J. S.; Ariza-Flores, D.; Castro-García, R.; Mochán, W. L.; Ortiz, G. P.; Agarwal, V.

    2018-04-01

    We report the reflectivity of one-dimensional finite and semi-infinite photonic crystals, computed through the coupling to Bloch modes (BM) and through a transfer matrix method (TMM), and their comparison to the experimental spectral line shapes of porous silicon (PS) multilayer structures. Both methods reproduce a forbidden photonic bandgap (PBG), but slowly-converging oscillations are observed in the TMM as the number of layers increases to infinity, while a smooth converged behavior is presented with BM. The experimental reflectivity spectra is in good agreement with the TMM results for multilayer structures with a small number of periods. However, for structures with large amount of periods, the measured spectral line shapes exhibit better agreement with the smooth behavior predicted by BM.

  12. Analysis of eventual accidents in a water experimental loop, using the Relap 4 computer code

    International Nuclear Information System (INIS)

    Fernandes Filho, T.L.

    1981-01-01

    Transients caused by accidents as (1) loss of coolant, (2) failure in the principal pump and (3) power excursions were analysed. In the accident simulation, the Relap 4/Mod 3 computer code was used. The results obtained with the steady state model showed to be consistent with the project-and operation data of the experimental loop. For all the accidents analysed that considered the performance of safety systems, the highest temperature of the heating rods in the testing section did not exceed the permissible temperature. (E.G.) [pt

  13. Quantum-Enhanced Cyber Security: Experimental Computation on Quantum-Encrypted Data

    Science.gov (United States)

    2017-03-02

    AFRL-AFOSR-UK-TR-2017-0020 Quantum-Enhanced Cyber Security: Experimental Computation on Quantum- Encrypted Data Philip Walther UNIVERSITT WIEN Final...on Quantum- Encrypted Data 5a.  CONTRACT NUMBER 5b.  GRANT NUMBER FA9550-16-1-0004 5c.  PROGRAM ELEMENT NUMBER 61102F 6. AUTHOR(S) Philip Walther 5d...1010 AT 8. PERFORMING ORGANIZATION REPORT NUMBER 9. SPONSORING/MONITORING AGENCY NAME(S) AND ADDRESS(ES) EOARD Unit 4515 APO AE 09421-4515 10

  14. EXPERIMENTAL AND THEORETICAL FOUNDATIONS AND PRACTICAL IMPLEMENTATION OF TECHNOLOGY BRAIN-COMPUTER INTERFACE

    Directory of Open Access Journals (Sweden)

    A. Ya. Kaplan

    2013-01-01

    Full Text Available Technology brain-computer interface (BCI allow saperson to learn how to control external devices via thevoluntary regulation of own EEG directly from the brain without the involvement in the process of nerves and muscles. At the beginning the main goal of BCI was to replace or restore motor function to people disabled by neuromuscular disorders. Currently, the task of designing the BCI increased significantly, more capturing different aspects of life a healthy person. This article discusses the theoretical, experimental and technological base of BCI development and systematized critical fields of real implementation of these technologies.

  15. Sensitivity Measurement of Transmission Computer Tomography: thePreliminary Experimental Study

    International Nuclear Information System (INIS)

    Widodo, Chomsin-S; Sudjatmoko; Kusminarto; Agung-BS Utomo; Suparta, Gede B

    2000-01-01

    This paper reports result of preliminary experimental study onmeasurement method for sensitivity of a computed tomography (CT) scanner. ACT scanner has been build at the Department of Physics, FMIPA UGM and itsperformance based on its sensitivity was measured. The result showed that themeasurement method for sensitivity confirmed this method may be developedfurther as a measurement standard. Although the CT scanner developed has anumber of shortcoming, the analytical results from the sensitivitymeasurement suggest a number of reparations and improvements for the systemso that improved reconstructed CT images can be obtained. (author)

  16. Experimental realization of quantum cheque using a five-qubit quantum computer

    Science.gov (United States)

    Behera, Bikash K.; Banerjee, Anindita; Panigrahi, Prasanta K.

    2017-12-01

    Quantum cheques could be a forgery-free way to make transaction in a quantum networked banking system with perfect security against any no-signalling adversary. Here, we demonstrate the implementation of quantum cheque, proposed by Moulick and Panigrahi (Quantum Inf Process 15:2475-2486, 2016), using the five-qubit IBM quantum computer. Appropriate single qubit, CNOT and Fredkin gates are used in an optimized configuration. The accuracy of implementation is checked and verified through quantum state tomography by comparing results from the theoretical and experimental density matrices.

  17. Adsorptive desulfurization with CPO-27/MOF-74: an experimental and computational investigation.

    Science.gov (United States)

    Van de Voorde, Ben; Hezinová, Markéta; Lannoeye, Jeroen; Vandekerkhove, Annelies; Marszalek, Bartosz; Gil, Barbara; Beurroies, Isabelle; Nachtigall, Petr; De Vos, Dirk

    2015-04-28

    By combining experimental adsorption isotherms, microcalorimetric data, infrared spectroscopy and quantum chemical calculations the adsorption behaviour of the CPO-27/MOF-74 series (Ni, Co, Mg, Cu, and Zn) in the desulfurization of fuels is evaluated. The results show a clear influence of the metal ion on the adsorption capacity and affinity for S-heterocyclic compounds, with CPO-27(Ni) being the best performing material both in terms of capacity and affinity. The microcalorimetric data and infrared spectroscopy confirm the high affinity of CPO-27(Ni) for thiophene and similar compounds, while the computational data reveal that the origin of this outstanding adsorption performance is the strong sulfur-metal interaction.

  18. Experimental realization of a one-way quantum computer algorithm solving Simon's problem.

    Science.gov (United States)

    Tame, M S; Bell, B A; Di Franco, C; Wadsworth, W J; Rarity, J G

    2014-11-14

    We report an experimental demonstration of a one-way implementation of a quantum algorithm solving Simon's problem-a black-box period-finding problem that has an exponential gap between the classical and quantum runtime. Using an all-optical setup and modifying the bases of single-qubit measurements on a five-qubit cluster state, key representative functions of the logical two-qubit version's black box can be queried and solved. To the best of our knowledge, this work represents the first experimental realization of the quantum algorithm solving Simon's problem. The experimental results are in excellent agreement with the theoretical model, demonstrating the successful performance of the algorithm. With a view to scaling up to larger numbers of qubits, we analyze the resource requirements for an n-qubit version. This work helps highlight how one-way quantum computing provides a practical route to experimentally investigating the quantum-classical gap in the query complexity model.

  19. Computational and experimental study of the effect of mass transfer on liquid jet break-up

    Science.gov (United States)

    Schetz, J. A.; Situ, M.

    1983-06-01

    A computational method has been developed to predict the effect of mass transfer on liquid jet break-up in coaxial, low velocity gas streams. Two conditions, both with and without the effect of mass transfer on the jet break-up, are calculated, and compared with experimental results and the classical linear theory. Methanol and water were used as the injectants. The numerical solution can predict the instantaneous shape of the jet surface and the break-up time, and it is very close to the experimental results. The numerical solutions and the experimental results both indicate that the wave number of the maximum instability is about 6.9, higher than 4.51 which was predicted by Rayleigh's linear theory. The experimental results and numerical solution show that the growth of the amplitude of the trough is faster than the growth of the amplitude of the crest, especially for a rapidly vaporizing jet. The numerical solutions show that for the small rates of evaporation, the effect of the mass transfer on the interface has a stabilizing effect near the wave number for maximum instability. Inversely, it has a destabilizing effect far from the wave number for maximum instability. For rapid evaporation, the effect of the mass transfer always has a destabilizing effect and decreases the break-up time of the jet.

  20. Integration of experimental and computational methods for identifying geometric, thermal and diffusive properties of biomaterials

    Science.gov (United States)

    Weres, Jerzy; Kujawa, Sebastian; Olek, Wiesław; Czajkowski, Łukasz

    2016-04-01

    Knowledge of physical properties of biomaterials is important in understanding and designing agri-food and wood processing industries. In the study presented in this paper computational methods were developed and combined with experiments to enhance identification of agri-food and forest product properties, and to predict heat and water transport in such products. They were based on the finite element model of heat and water transport and supplemented with experimental data. Algorithms were proposed for image processing, geometry meshing, and inverse/direct finite element modelling. The resulting software system was composed of integrated subsystems for 3D geometry data acquisition and mesh generation, for 3D geometry modelling and visualization, and for inverse/direct problem computations for the heat and water transport processes. Auxiliary packages were developed to assess performance, accuracy and unification of data access. The software was validated by identifying selected properties and using the estimated values to predict the examined processes, and then comparing predictions to experimental data. The geometry, thermal conductivity, specific heat, coefficient of water diffusion, equilibrium water content and convective heat and water transfer coefficients in the boundary layer were analysed. The estimated values, used as an input for simulation of the examined processes, enabled reduction in the uncertainty associated with predictions.

  1. Human performance across decision making, selective attention, and working memory tasks: Experimental data and computer simulations

    Directory of Open Access Journals (Sweden)

    Andrea Stocco

    2018-04-01

    Full Text Available This article describes the data analyzed in the paper “Individual differences in the Simon effect are underpinned by differences in the competitive dynamics in the basal ganglia: An experimental verification and a computational model” (Stocco et al., 2017 [1]. The data includes behavioral results from participants performing three cognitive tasks (Probabilistic Stimulus Selection (Frank et al., 2004 [2], Simon task (Craft and Simon, 1970 [3], and Automated Operation Span (Unsworth et al., 2005 [4], as well as simulationed traces generated by a computational neurocognitive model that accounts for individual variations in human performance across the tasks. The experimental data encompasses individual data files (in both preprocessed and native output format as well as group-level summary files. The simulation data includes the entire model code, the results of a full-grid search of the model's parameter space, and the code used to partition the model space and parallelize the simulations. Finally, the repository includes the R scripts used to carry out the statistical analyses reported in the original paper.

  2. Human performance across decision making, selective attention, and working memory tasks: Experimental data and computer simulations.

    Science.gov (United States)

    Stocco, Andrea; Yamasaki, Brianna L; Prat, Chantel S

    2018-04-01

    This article describes the data analyzed in the paper "Individual differences in the Simon effect are underpinned by differences in the competitive dynamics in the basal ganglia: An experimental verification and a computational model" (Stocco et al., 2017) [1]. The data includes behavioral results from participants performing three cognitive tasks (Probabilistic Stimulus Selection (Frank et al., 2004) [2], Simon task (Craft and Simon, 1970) [3], and Automated Operation Span (Unsworth et al., 2005) [4]), as well as simulationed traces generated by a computational neurocognitive model that accounts for individual variations in human performance across the tasks. The experimental data encompasses individual data files (in both preprocessed and native output format) as well as group-level summary files. The simulation data includes the entire model code, the results of a full-grid search of the model's parameter space, and the code used to partition the model space and parallelize the simulations. Finally, the repository includes the R scripts used to carry out the statistical analyses reported in the original paper.

  3. Toward efficient computation of the expected relative entropy for nonlinear experimental design

    International Nuclear Information System (INIS)

    Coles, Darrell; Prange, Michael

    2012-01-01

    The expected relative entropy between prior and posterior model-parameter distributions is a Bayesian objective function in experimental design theory that quantifies the expected gain in information of an experiment relative to a previous state of knowledge. The expected relative entropy is a preferred measure of experimental quality because it can handle nonlinear data-model relationships, an important fact due to the ubiquity of nonlinearity in science and engineering and its effects on post-inversion parameter uncertainty. This objective function does not necessarily yield experiments that mediate well-determined systems, but, being a Bayesian quality measure, it rigorously accounts for prior information which constrains model parameters that may be only weakly constrained by the optimized dataset. Historically, use of the expected relative entropy has been limited by the computing and storage requirements associated with high-dimensional numerical integration. Herein, a bifocal algorithm is developed that makes these computations more efficient. The algorithm is demonstrated on a medium-sized problem of sampling relaxation phenomena and on a large problem of source–receiver selection for a 2D vertical seismic profile. The method is memory intensive but workarounds are discussed. (paper)

  4. Comparison of Experimental Surface and Flow Field Measurements to Computational Results of the Juncture Flow Model

    Science.gov (United States)

    Roozeboom, Nettie H.; Lee, Henry C.; Simurda, Laura J.; Zilliac, Gregory G.; Pulliam, Thomas H.

    2016-01-01

    Wing-body juncture flow fields on commercial aircraft configurations are challenging to compute accurately. The NASA Advanced Air Vehicle Program's juncture flow committee is designing an experiment to provide data to improve Computational Fluid Dynamics (CFD) modeling in the juncture flow region. Preliminary design of the model was done using CFD, yet CFD tends to over-predict the separation in the juncture flow region. Risk reduction wind tunnel tests were requisitioned by the committee to obtain a better understanding of the flow characteristics of the designed models. NASA Ames Research Center's Fluid Mechanics Lab performed one of the risk reduction tests. The results of one case, accompanied by CFD simulations, are presented in this paper. Experimental results suggest the wall mounted wind tunnel model produces a thicker boundary layer on the fuselage than the CFD predictions, resulting in a larger wing horseshoe vortex suppressing the side of body separation in the juncture flow region. Compared to experimental results, CFD predicts a thinner boundary layer on the fuselage generates a weaker wing horseshoe vortex resulting in a larger side of body separation.

  5. Experimental and computational analysis of pressure response in a multiphase flow loop

    Science.gov (United States)

    Morshed, Munzarin; Amin, Al; Rahman, Mohammad Azizur; Imtiaz, Syed

    2016-07-01

    The characteristics of multiphase fluid flow in pipes are useful to understand fluid mechanics encountered in the oil and gas industries. In the present day oil and gas exploration is successively inducing subsea operation in the deep sea and arctic condition. During the transport of petroleum products, understanding the fluid dynamics inside the pipe network is important for flow assurance. In this case the information regarding static and dynamic pressure response, pressure loss, optimum flow rate, pipe diameter etc. are the important parameter for flow assurance. The principal aim of this research is to represents computational analysis and experimental analysis of multi-phase (L/G) in a pipe network. This computational study considers a two-phase fluid flow through a horizontal flow loop with at different Reynolds number in order to determine the pressure distribution, frictional pressure loss profiles by volume of fluid (VOF) method. However, numerical simulations are validated with the experimental data. The experiment is conducted in 76.20 mm ID transparent circular pipe using water and air in the flow loop. Static pressure transducers are used to measure local pressure response in multiphase pipeline.

  6. Experimental and computational investigation of the NASA low-speed centrifugal compressor flow field

    Science.gov (United States)

    Hathaway, Michael D.; Chriss, Randall M.; Wood, Jerry R.; Strazisar, Anthony J.

    1993-01-01

    An experimental and computational investigation of the NASA Lewis Research Center's low-speed centrifugal compressor (LSCC) flow field was conducted using laser anemometry and Dawes' three-dimensional viscous code. The experimental configuration consisted of a backswept impeller followed by a vaneless diffuser. Measurements of the three-dimensional velocity field were acquired at several measurement planes through the compressor. The measurements describe both the throughflow and secondary velocity field along each measurement plane. In several cases the measurements provide details of the flow within the blade boundary layers. Insight into the complex flow physics within centrifugal compressors is provided by the computational fluid dynamics analysis (CFD), and assessment of the CFD predictions is provided by comparison with the measurements. Five-hole probe and hot-wire surveys at the inlet and exit to the impeller as well as surface flow visualization along the impeller blade surfaces provided independent confirmation of the laser measurement technique. The results clearly document the development of the throughflow velocity wake that is characteristic of unshrouded centrifugal compressors.

  7. Method of computer generation and projection recording of microholograms for holographic memory systems: mathematical modelling and experimental implementation

    International Nuclear Information System (INIS)

    Betin, A Yu; Bobrinev, V I; Evtikhiev, N N; Zherdev, A Yu; Zlokazov, E Yu; Lushnikov, D S; Markin, V V; Odinokov, S B; Starikov, S N; Starikov, R S

    2013-01-01

    A method of computer generation and projection recording of microholograms for holographic memory systems is presented; the results of mathematical modelling and experimental implementation of the method are demonstrated. (holographic memory)

  8. Computational and Experimental Study of Thermodynamics of the Reaction of Titania and Water at High Temperatures.

    Science.gov (United States)

    Nguyen, Q N; Bauschlicher, C W; Myers, D L; Jacobson, N S; Opila, E J

    2017-12-14

    Gaseous titanium hydroxide and oxyhydroxide species were studied with quantum chemical methods. The results are used in conjunction with an experimental transpiration study of titanium dioxide (TiO 2 ) in water vapor-containing environments at elevated temperatures to provide a thermodynamic description of the Ti(OH) 4 (g) and TiO(OH) 2 (g) species. The geometry and harmonic vibrational frequencies of these species were computed using the coupled-cluster singles and doubles method with a perturbative correction for connected triple substitutions [CCSD(T)]. For the OH bending and rotation, the B3LYP density functional theory was used to compute corrections to the harmonic approximations. These results were combined to determine the enthalpy of formation. Experimentally, the transpiration method was used with water contents from 0 to 76 mol % in oxygen or argon carrier gases for 20-250 h exposure times at 1473-1673 K. Results indicate that oxygen is not a key contributor to volatilization, and the primary reaction for volatilization in this temperature range is TiO 2 (s) + H 2 O(g) = TiO(OH) 2 (g). Data were analyzed with both the second and third law methods using the thermal functions derived from the theoretical calculations. The third law enthalpy of formation at 298.15 K for TiO(OH) 2 (g) at 298 K was -838.9 ± 6.5 kJ/mol, which compares favorably to the theoretical calculation of -838.7 ± 25 kJ/mol. We recommend the experimentally derived third law enthalpy of formation at 298.15 K for TiO(OH) 2 , the computed entropy of 320.67 J/mol·K, and the computed heat capacity [149.192 + (-0.02539)T + (8.28697 × 10 -6 )T 2 + (-15614.05)/T + (-5.2182 × 10 -11 )/T 2 ] J/mol-K, where T is the temperature in K.

  9. An Iminosemiquinone-Coordinated Oxidovanadium(V) Complex: A Combined Experimental and Computational Study

    Czech Academy of Sciences Publication Activity Database

    Sarkar, P.; Mondal, M. K.; Sarmah, Amrit; Maity, S.; Mukherjee, C.

    2017-01-01

    Roč. 56, č. 14 (2017), s. 8068-8077 ISSN 0020-1669 Institutional support: RVO:61388963 Keywords : transition metal complexes * induced electron transfer * non-innocent ligands Subject RIV: CA - Inorganic Chemistry OBOR OECD: Inorganic and nuclear chemistry Impact factor: 4.857, year: 2016

  10. Vortex-Concept for Radioactivity Release Prevention at NPP: Development of Computational Model of Lab-Scale Experimental Setup

    Energy Technology Data Exchange (ETDEWEB)

    Ullah, Sana; Sung, Yim Man; Park, Jin Soo; Sung Hyung Jin [KAERI, Daejeon (Korea, Republic of)

    2016-05-15

    The experimental validation of the vortex-like air curtain concept and use of an appropriate CFD modelling approach for analyzing the problem becomes crucial. A lab-scale experimental setup is designed to validate the proposed concept and CFD modeling approach as a part of validation process. In this study, a computational model of this lab-scale experiment setup is developed using open source CFD code OpenFOAM. The computational results will be compared with experimental data for validation purposes in future, when experimental data is available. 1) A computation model of a lab-scale experimental setup, designed to validate the concept of artificial vortex-like airflow generation for application to radioactivity dispersion prevention in the event of severe accident, was developed. 2) The mesh sensitivity study was performed and a mesh of about 2 million cells was found to be sufficient for this setup.

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

    Science.gov (United States)

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

    2012-11-01

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

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

    Science.gov (United States)

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

    2013-01-01

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

  13. Thermochemistry of 6-propyl-2-thiouracil: An experimental and computational study

    Energy Technology Data Exchange (ETDEWEB)

    Szterner, Piotr; Galvão, Tiago L.P.; Amaral, Luísa M.P.F.; Ribeiro da Silva, Maria D.M.C., E-mail: mdsilva@fc.up.pt; Ribeiro da Silva, Manuel A.V.

    2014-07-01

    Highlights: • Thermochemistry of 6-propyl-2-thiouracil – experimental and computational study. • Vapor pressure study of the 6-propyl-2-thiouracil by Knudsen effusion technique. • Enthalpies of formation of 6-propyl-2-thiouracil by rotating combustion calorimetry. • Accurate computational calculations (G3 and G4 composite methods) were performed. - Abstract: The standard (p{sup o} = 0.1 MPa) molar enthalpy of formation of 6-propyl-2-thiouracil was derived from its standard molar energy of combustion, in oxygen, to yield CO{sub 2} (g), N{sub 2} (g) and H{sub 2}SO{sub 4}·115H{sub 2}O (l), at T = 298.15 K, measured by rotating bomb combustion calorimetry. The vapor pressures as function of temperature were measured by the Knudsen effusion technique and the standard molar enthalpy of sublimation, Δ{sub cr}{sup g}H{sub m}{sup o}, at T = 298.15 K, was derived by the Clausius–Clapeyron equation. These two thermodynamic parameters yielded the standard molar enthalpy of formation, in the gaseous phase, at T = 298.15 K: −(142.5 ± 1.9) kJ mol{sup −1}. This value was compared with estimates obtained from very accurate computational calculations using the G3 and G4 composite methods.

  14. A Computing Environment to Support Repeatable Scientific Big Data Experimentation of World-Wide Scientific Literature

    Energy Technology Data Exchange (ETDEWEB)

    Schlicher, Bob G [ORNL; Kulesz, James J [ORNL; Abercrombie, Robert K [ORNL; Kruse, Kara L [ORNL

    2015-01-01

    A principal tenant of the scientific method is that experiments must be repeatable and relies on ceteris paribus (i.e., all other things being equal). As a scientific community, involved in data sciences, we must investigate ways to establish an environment where experiments can be repeated. We can no longer allude to where the data comes from, we must add rigor to the data collection and management process from which our analysis is conducted. This paper describes a computing environment to support repeatable scientific big data experimentation of world-wide scientific literature, and recommends a system that is housed at the Oak Ridge National Laboratory in order to provide value to investigators from government agencies, academic institutions, and industry entities. The described computing environment also adheres to the recently instituted digital data management plan mandated by multiple US government agencies, which involves all stages of the digital data life cycle including capture, analysis, sharing, and preservation. It particularly focuses on the sharing and preservation of digital research data. The details of this computing environment are explained within the context of cloud services by the three layer classification of Software as a Service , Platform as a Service , and Infrastructure as a Service .

  15. Thermodynamic properties of 2,7-di-tert-butylfluorene – An experimental and computational study

    International Nuclear Information System (INIS)

    Oliveira, Juliana A.S.A.; Freitas, Vera L.S.; Notario, Rafael; Ribeiro da Silva, Maria D.M.C.; Monte, Manuel J.S.

    2016-01-01

    Highlights: • Enthalpies and Gibbs energies of formation of 2,7-di-tert-butylfluorene were determined. • Vapour pressures were measured at different temperatures. • Phase transition thermodynamic properties were determined. - Abstract: This work presents a comprehensive experimental and computational study of the thermodynamic properties of 2,7-di-tert-butylfluorene. The standard (p"o = 0.1 MPa) molar enthalpy of formation in the crystalline phase was derived from the standard molar energy of combustion, measured by static bomb combustion calorimetry. The enthalpies and temperatures of transition between condensed phases were determined from DSC experiments. The vapour pressures of the crystalline and liquid phases were measured between (349.14 and 404.04) K, using two different experimental methods. From these results the standard molar enthalpies, entropies and Gibbs energies of sublimation and of vaporization were derived. The enthalpy of sublimation was also determined using Calvet microcalorimetry. The thermodynamic stability of 2,7-di-tert-butylfluorene in the crystalline and gaseous phases was evaluated by the determination of the standard Gibbs energies of formation, at the temperature 298.15 K, and compared with the ones reported in the literature for fluorene. A computational study at the G3(MP2)//B3LYP and G3 levels has been carried out. A conformational analysis has been performed and the enthalpy of formation of 2,7-di-tert-butylfluorene has been calculated, using atomization and isodesmic reactions. The calculated enthalpies of formation have been compared to the experimental values.

  16. Experimental and computational studies of thermal mixing in next generation nuclear reactors

    Science.gov (United States)

    Landfried, Douglas Tyler

    The Very High Temperature Reactor (VHTR) is a proposed next generation nuclear power plant. The VHTR utilizes helium as a coolant in the primary loop of the reactor. Helium traveling through the reactor mixes below the reactor in a region known as the lower plenum. In this region there exists large temperature and velocity gradients due to non-uniform heat generation in the reactor core. Due to these large gradients, concern should be given to reducing thermal striping in the lower plenum. Thermal striping is the phenomena by which temperature fluctuations in the fluid and transferred to and attenuated by surrounding structures. Thermal striping is a known cause of long term material failure. To better understand and predict thermal striping in the lower plenum two separate bodies of work have been conducted. First, an experimental facility capable of predictably recreating some aspects of flow in the lower plenum is designed according to scaling analysis of the VHTR. Namely the facility reproduces jets issuing into a crossflow past a tube bundle. Secondly, extensive studies investigate the mixing of a non-isothermal parallel round triple-jet at two jet-to-jet spacings was conducted. Experimental results were validation with an open source computational fluid dynamics package, OpenFOAMRTM. Additional care is given to understanding the implementation of the realizable k-a and Launder Gibson RSM turbulence Models in OpenFOAMRTM. In order to measure velocity and temperature in the triple-jet experiment a detailed investigation of temperature compensated hotwire anemometry is carried out with special concern being given to quantify the error with the measurements. Finally qualitative comparisons of trends in the experimental results and the computational results is conducted. A new and unexpected physical behavior was observed in the center jet as it appeared to spread unexpectedly for close spacings (S/Djet = 1.41).

  17. Experimental and Computational Study of Multiphase Flow Hydrodynamics in 2D Trickle Bed Reactors

    Science.gov (United States)

    Nadeem, H.; Ben Salem, I.; Kurnia, J. C.; Rabbani, S.; Shamim, T.; Sassi, M.

    2014-12-01

    Trickle bed reactors are largely used in the refining processes. Co-current heavy oil and hydrogen gas flow downward on catalytic particle bed. Fine particles in the heavy oil and/or soot formed by the exothermic catalytic reactions deposit on the bed and clog the flow channels. This work is funded by the refining company of Abu Dhabi and aims at mitigating pressure buildup due to fine deposition in the TBR. In this work, we focus on meso-scale experimental and computational investigations of the interplay between flow regimes and the various parameters that affect them. A 2D experimental apparatus has been built to investigate the flow regimes with an average pore diameter close to the values encountered in trickle beds. A parametric study is done for the development of flow regimes and the transition between them when the geometry and arrangement of the particles within the porous medium are varied. Liquid and gas flow velocities have also been varied to capture the different flow regimes. Real time images of the multiphase flow are captured using a high speed camera, which were then used to characterize the transition between the different flow regimes. A diffused light source was used behind the 2D Trickle Bed Reactor to enhance visualizations. Experimental data shows very good agreement with the published literature. The computational study focuses on the hydrodynamics of multiphase flow and to identify the flow regime developed inside TBRs using the ANSYS Fluent Software package. Multiphase flow inside TBRs is investigated using the "discrete particle" approach together with Volume of Fluid (VoF) multiphase flow modeling. The effect of the bed particle diameter, spacing, and arrangement are presented that may be used to provide guidelines for designing trickle bed reactors.

  18. Primary water chemistry optimization for extended fuel cycle operation. Results of the 'Duo experimentation' after three cycles

    Energy Technology Data Exchange (ETDEWEB)

    Viricel, L.; Andrieu, C.; Segura, J.C.; Rocher, A. [Electricite de France (France); Thomazet, J.; Clinard, M.H. [Framatome ANP (France); Dacquait, F. [Commissariat a l' Energie Atomique (France)

    2002-07-01

    The primary coolant conditioning in French nuclear power plants is essentially based on the boron-lithium coordinated chemistry, with a target pH of 7.2 at 300 C and a maximum lithium concentration of 2.2 mg/kg. In 1996, EDF 1300 MWe units began operating 18-month fuel cycles, increasing boron concentrations at the beginning of the cycles. Since today the maximum lithium concentration in normal operation is 2.2 mg/kg, extended cycle operation results in a decrease in the pH at the beginning of the cycles, which may possibly lead to deposits in RCS, and particularly on the fuel cladding, and increased dose rates. It has to be noted that today, the fuel assemblies maximum burnup is set at 52 GWd/tU. One solution is to adjust the pH by increasing the lithium content at the beginning of the cycles, which is easy to implement and does not require any modification on the units. Hence, EDF is testing a ''modified'' chemistry regime in the << Duo experimentation >> during 4 fuel cycles, with a maximum authorized lithium content of 3.5 mg/kg at the beginning of the cycles in the Cattenom 2 pilot unit. The Golfech 1 reference unit implements a standard boron-lithium coordination pH{sub 300} 7.2. The major goal of the experimentation is to assess the impact of elevated lithium concentrations at the beginning of the cycles on fuel cladding oxide behavior, mass transport and dose rates. This paper presents the results of the first three cycles of the Duo experimentation. (author)

  19. Nanosecond electrical explosion of thin aluminum wire in vacuum: experimental and computational investigations

    International Nuclear Information System (INIS)

    Cochrane, Kyle Robert; Struve, Kenneth William; Rosenthal, Stephen Edgar; McDaniel, Dillon Heirman; Sarkisov, Gennady Sergeevich; Deeney, Christopher

    2004-01-01

    The experimental and computational investigations of nanosecond electrical explosion of thin Al wire in vacuum are presented. We have demonstrated that increasing the current rate leads to increased energy deposited before voltage collapse. Laser shadowgrams of the overheated Al core exhibit axial stratification with a ∼100 (micro)m period. The experimental evidence for synchronization of the wire expansion and light emission with voltage collapse is presented. Two-wavelength interferometry shows an expanding Al core in a low-ionized gas condition with increasing ionization toward the periphery. Hydrocarbons are indicated in optical spectra and their influence on breakdown physics is discussed. The radial velocity of low-density plasma reaches a value of ∼100 km/s. The possibility of an overcritical phase transition due to high pressure is discussed. 1D MHD simulation shows good agreement with experimental data. MHD simulation demonstrates separation of the exploding wire into a high-density cold core and a low-density hot corona as well as fast rejection of the current from the wire core to the corona during voltage collapse. Important features of the dynamics for wire core and corona follow from the MHD simulation and are discussed.

  20. Experimental predictions drawn from a computational model of sign-trackers and goal-trackers.

    Science.gov (United States)

    Lesaint, Florian; Sigaud, Olivier; Clark, Jeremy J; Flagel, Shelly B; Khamassi, Mehdi

    2015-01-01

    Gaining a better understanding of the biological mechanisms underlying the individual variation observed in response to rewards and reward cues could help to identify and treat individuals more prone to disorders of impulsive control, such as addiction. Variation in response to reward cues is captured in rats undergoing autoshaping experiments where the appearance of a lever precedes food delivery. Although no response is required for food to be delivered, some rats (goal-trackers) learn to approach and avidly engage the magazine until food delivery, whereas other rats (sign-trackers) come to approach and engage avidly the lever. The impulsive and often maladaptive characteristics of the latter response are reminiscent of addictive behaviour in humans. In a previous article, we developed a computational model accounting for a set of experimental data regarding sign-trackers and goal-trackers. Here we show new simulations of the model to draw experimental predictions that could help further validate or refute the model. In particular, we apply the model to new experimental protocols such as injecting flupentixol locally into the core of the nucleus accumbens rather than systemically, and lesioning of the core of the nucleus accumbens before or after conditioning. In addition, we discuss the possibility of removing the food magazine during the inter-trial interval. The predictions from this revised model will help us better understand the role of different brain regions in the behaviours expressed by sign-trackers and goal-trackers. Copyright © 2014 Elsevier Ltd. All rights reserved.

  1. Computer Game Play Reduces Intrusive Memories of Experimental Trauma via Reconsolidation-Update Mechanisms.

    Science.gov (United States)

    James, Ella L; Bonsall, Michael B; Hoppitt, Laura; Tunbridge, Elizabeth M; Geddes, John R; Milton, Amy L; Holmes, Emily A

    2015-08-01

    Memory of a traumatic event becomes consolidated within hours. Intrusive memories can then flash back repeatedly into the mind's eye and cause distress. We investigated whether reconsolidation-the process during which memories become malleable when recalled-can be blocked using a cognitive task and whether such an approach can reduce these unbidden intrusions. We predicted that reconsolidation of a reactivated visual memory of experimental trauma could be disrupted by engaging in a visuospatial task that would compete for visual working memory resources. We showed that intrusive memories were virtually abolished by playing the computer game Tetris following a memory-reactivation task 24 hr after initial exposure to experimental trauma. Furthermore, both memory reactivation and playing Tetris were required to reduce subsequent intrusions (Experiment 2), consistent with reconsolidation-update mechanisms. A simple, noninvasive cognitive-task procedure administered after emotional memory has already consolidated (i.e., > 24 hours after exposure to experimental trauma) may prevent the recurrence of intrusive memories of those emotional events. © The Author(s) 2015.

  2. An analytical model for backscattered luminance in fog: comparisons with Monte Carlo computations and experimental results

    International Nuclear Information System (INIS)

    Taillade, Frédéric; Dumont, Eric; Belin, Etienne

    2008-01-01

    We propose an analytical model for backscattered luminance in fog and derive an expression for the visibility signal-to-noise ratio as a function of meteorological visibility distance. The model uses single scattering processes. It is based on the Mie theory and the geometry of the optical device (emitter and receiver). In particular, we present an overlap function and take the phase function of fog into account. The results of the backscattered luminance obtained with our analytical model are compared to simulations made using the Monte Carlo method based on multiple scattering processes. An excellent agreement is found in that the discrepancy between the results is smaller than the Monte Carlo standard uncertainties. If we take no account of the geometry of the optical device, the results of the model-estimated backscattered luminance differ from the simulations by a factor 20. We also conclude that the signal-to-noise ratio computed with the Monte Carlo method and our analytical model is in good agreement with experimental results since the mean difference between the calculations and experimental measurements is smaller than the experimental uncertainty

  3. Comparison between a Computational Seated Human Model and Experimental Verification Data

    Directory of Open Access Journals (Sweden)

    Christian G. Olesen

    2014-01-01

    Full Text Available Sitting-acquired deep tissue injuries (SADTI are the most serious type of pressure ulcers. In order to investigate the aetiology of SADTI a new approach is under development: a musculo-skeletal model which can predict forces between the chair and the human body at different seated postures. This study focuses on comparing results from a model developed in the AnyBody Modeling System, with data collected from an experimental setup. A chair with force-measuring equipment was developed, an experiment was conducted with three subjects, and the experimental results were compared with the predictions of the computational model. The results show that the model predicted the reaction forces for different chair postures well. The correlation coefficients of how well the experiment and model correlate for the seat angle, backrest angle and footrest height was 0.93, 0.96, and 0.95. The study show a good agreement between experimental data and model prediction of forces between a human body and a chair. The model can in the future be used in designing wheelchairs or automotive seats.

  4. Comparison of Computational and Experimental Microphone Array Results for an 18%-Scale Aircraft Model

    Science.gov (United States)

    Lockard, David P.; Humphreys, William M.; Khorrami, Mehdi R.; Fares, Ehab; Casalino, Damiano; Ravetta, Patricio A.

    2015-01-01

    An 18%-scale, semi-span model is used as a platform for examining the efficacy of microphone array processing using synthetic data from numerical simulations. Two hybrid RANS/LES codes coupled with Ffowcs Williams-Hawkings solvers are used to calculate 97 microphone signals at the locations of an array employed in the NASA LaRC 14x22 tunnel. Conventional, DAMAS, and CLEAN-SC array processing is applied in an identical fashion to the experimental and computational results for three different configurations involving deploying and retracting the main landing gear and a part span flap. Despite the short time records of the numerical signals, the beamform maps are able to isolate the noise sources, and the appearance of the DAMAS synthetic array maps is generally better than those from the experimental data. The experimental CLEAN-SC maps are similar in quality to those from the simulations indicating that CLEAN-SC may have less sensitivity to background noise. The spectrum obtained from DAMAS processing of synthetic array data is nearly identical to the spectrum of the center microphone of the array, indicating that for this problem array processing of synthetic data does not improve spectral comparisons with experiment. However, the beamform maps do provide an additional means of comparison that can reveal differences that cannot be ascertained from spectra alone.

  5. Computational-experimental approach to drug-target interaction mapping: A case study on kinase inhibitors.

    Directory of Open Access Journals (Sweden)

    Anna Cichonska

    2017-08-01

    Full Text Available Due to relatively high costs and labor required for experimental profiling of the full target space of chemical compounds, various machine learning models have been proposed as cost-effective means to advance this process in terms of predicting the most potent compound-target interactions for subsequent verification. However, most of the model predictions lack direct experimental validation in the laboratory, making their practical benefits for drug discovery or repurposing applications largely unknown. Here, we therefore introduce and carefully test a systematic computational-experimental framework for the prediction and pre-clinical verification of drug-target interactions using a well-established kernel-based regression algorithm as the prediction model. To evaluate its performance, we first predicted unmeasured binding affinities in a large-scale kinase inhibitor profiling study, and then experimentally tested 100 compound-kinase pairs. The relatively high correlation of 0.77 (p < 0.0001 between the predicted and measured bioactivities supports the potential of the model for filling the experimental gaps in existing compound-target interaction maps. Further, we subjected the model to a more challenging task of predicting target interactions for such a new candidate drug compound that lacks prior binding profile information. As a specific case study, we used tivozanib, an investigational VEGF receptor inhibitor with currently unknown off-target profile. Among 7 kinases with high predicted affinity, we experimentally validated 4 new off-targets of tivozanib, namely the Src-family kinases FRK and FYN A, the non-receptor tyrosine kinase ABL1, and the serine/threonine kinase SLK. Our sub-sequent experimental validation protocol effectively avoids any possible information leakage between the training and validation data, and therefore enables rigorous model validation for practical applications. These results demonstrate that the kernel

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

    Science.gov (United States)

    2015-04-27

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

  7. Experimental/Computational Approach to Accommodation Coefficients and its Application to Noble Gases on Aluminum Surface (Preprint)

    Science.gov (United States)

    2009-02-03

    computational approach to accommodation coefficients and its application to noble gases on aluminum surface Nathaniel Selden Uruversity of Southern Cahfornia, Los ...8217 ,. 0.’ a~ .......,..,P. • " ,,-0, "p"’U".. ,Po"D.’ 0.’P.... uro . P." FIG. 5: Experimental and computed radiometri~ force for argon (left), xenon

  8. Experimental validation of a kilovoltage x-ray source model for computing imaging dose

    Energy Technology Data Exchange (ETDEWEB)

    Poirier, Yannick, E-mail: yannick.poirier@cancercare.mb.ca [CancerCare Manitoba, 675 McDermot Ave, Winnipeg, Manitoba R3E 0V9 (Canada); Kouznetsov, Alexei; Koger, Brandon [Department of Physics and Astronomy, University of Calgary, Calgary, Alberta T2N 1N4 (Canada); Tambasco, Mauro, E-mail: mtambasco@mail.sdsu.edu [Department of Physics, San Diego State University, San Diego, California 92182-1233 and Department of Physics and Astronomy and Department of Oncology, University of Calgary, Calgary, Alberta T2N 1N4 (Canada)

    2014-04-15

    computed counterparts resulting in an agreement within 2.5%, 5%, and 8% within solid water, bone, and lung, respectively. Conclusions: The proposed virtual point source model and characterization method can be used to compute absorbed dose in both the homogeneous and heterogeneous block phantoms within of 2%–8% of measured values, depending on the phantom and the beam quality. The authors’ results also provide experimental validation for their kV dose computation software, kVDoseCalc.

  9. WHAT MAKES CHEMISTRY DIFFICULT?

    African Journals Online (AJOL)

    IICBA01

    School of Natural and Computational Science Dire Dawa University, Ethiopia,. 2 ... lack of teaching aids and the difficulty of the language of chemistry. ... lab every other week consisting of concept pretests on the web, hand-written homework, ...

  10. Experimental and computational investigation of flow of pebbles in a pebble bed nuclear reactor

    Science.gov (United States)

    Khane, Vaibhav B.

    The Pebble Bed Reactor (PBR) is a 4th generation nuclear reactor which is conceptually similar to moving bed reactors used in the chemical and petrochemical industries. In a PBR core, nuclear fuel in the form of pebbles moves slowly under the influence of gravity. Due to the dynamic nature of the core, a thorough understanding about slow and dense granular flow of pebbles is required from both a reactor safety and performance evaluation point of view. In this dissertation, a new integrated experimental and computational study of granular flow in a PBR has been performed. Continuous pebble re-circulation experimental set-up, mimicking flow of pebbles in a PBR, is designed and developed. Experimental investigation of the flow of pebbles in a mimicked test reactor was carried out for the first time using non-invasive radioactive particle tracking (RPT) and residence time distribution (RTD) techniques to measure the pebble trajectory, velocity, overall/zonal residence times, flow patterns etc. The tracer trajectory length and overall/zonal residence time is found to increase with change in pebble's initial seeding position from the center towards the wall of the test reactor. Overall and zonal average velocities of pebbles are found to decrease from the center towards the wall. Discrete element method (DEM) based simulations of test reactor geometry were also carried out using commercial code EDEM(TM) and simulation results were validated using the obtained benchmark experimental data. In addition, EDEM(TM) based parametric sensitivity study of interaction properties was carried out which suggests that static friction characteristics play an important role from a packed/pebble beds structural characterization point of view. To make the RPT technique viable for practical applications and to enhance its accuracy, a novel and dynamic technique for RPT calibration was designed and developed. Preliminary feasibility results suggest that it can be implemented as a non

  11. Calculating buoy response for a wave energy converter—A comparison of two computational methods and experimental results

    Directory of Open Access Journals (Sweden)

    Linnea Sjökvist

    2017-05-01

    Full Text Available When designing a wave power plant, reliable and fast simulation tools are required. Computational fluid dynamics (CFD software provides high accuracy but with a very high computational cost, and in operational, moderate sea states, linear potential flow theories may be sufficient to model the hydrodynamics. In this paper, a model is built in COMSOL Multiphysics to solve for the hydrodynamic parameters of a point-absorbing wave energy device. The results are compared with a linear model where the hydrodynamical parameters are computed using WAMIT, and to experimental results from the Lysekil research site. The agreement with experimental data is good for both numerical models.

  12. Computational and experimental analyses of the wave propagation through a bar structure including liquid-solid interface

    Energy Technology Data Exchange (ETDEWEB)

    Park, Sang Jin [UST Graduate School, Daejeon (Korea, Republic of); Rhee, Hui Nam [Division of Mechanical and Aerospace Engineering, Sunchon National University, Sunchon (Korea, Republic of); Yoon, Doo Byung; Park, Jin Ho [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

    2015-08-15

    In this research, we study the propagation of longitudinal and transverse waves through a metal rod including a liquid layer using computational and experimental analyses. The propagation characteristics of longitudinal and transverse waves obtained by the computational and experimental analyses were consistent with the wave propagation theory for both cases, that is, the homogeneous metal rod and the metal rod including a liquid layer. The fluid-structure interaction modeling technique developed for the computational wave propagation analysis in this research can be applied to the more complex structures including solid-liquid interfaces.

  13. Stepwise adsorption of phenanthrene at the fly ash-water interface as affected by solution chemistry: experimental and modeling studies.

    Science.gov (United States)

    An, Chunjiang; Huang, Guohe

    2012-11-20

    Fly ash (FA) is predominantly generated from coal-fired power plants. Contamination during disposal of FA can cause significant environmental problems. Knowledge about the interaction of FA and hydrophobic organic pollutants in the environment is very limited. This study investigated the adsorption of phenanthrene at the interface of FA and water. The performance of phenanthrene adsorption on FA and the effects of various aqueous chemistry conditions were evaluated. The adsorption isotherms exhibited an increasing trend in the adsorbed amounts of phenanthrene, while a stepwise pattern was apparent. A stepwise multisite Langmuir model was developed to simulate the stepwise adsorption process. The adsorption of phenanthrene onto FA was noted to be spontaneous at all temperatures. The thermodynamic results indicated that the adsorption was an exothermic process. The adsorption capacity gradually decreased as pH increased from 4 to 8; however, this trend became less significant when pH was changed from 8 to 10. The binding affinity of phenanthrene to FA increased after the addition of humic acid (HA). The pH variation was also responsible for the changes of phenanthrene adsorption on FA in the presence of HA. High ionic strength corresponded to low mobility of phenanthrene in the FA-water system. Results of this study can help reveal the migration patterns of organic contaminants in the FA-water system and facilitate environmental risk assessment at FA disposal sites.

  14. Bad chemistry

    OpenAIRE

    Petsko, Gregory A

    2004-01-01

    General chemistry courses haven't changed significantly in forty years. Because most basic chemistry students are premedical students, medical schools have enormous influence and could help us start all over again to create undergraduate chemistry education that works.

  15. The experimental nuclear reaction data (EXFOR): Extended computer database and Web retrieval system

    Science.gov (United States)

    Zerkin, V. V.; Pritychenko, B.

    2018-04-01

    The EXchange FORmat (EXFOR) experimental nuclear reaction database and the associated Web interface provide access to the wealth of low- and intermediate-energy nuclear reaction physics data. This resource is based on numerical data sets and bibliographical information of ∼22,000 experiments since the beginning of nuclear science. The principles of the computer database organization, its extended contents and Web applications development are described. New capabilities for the data sets uploads, renormalization, covariance matrix, and inverse reaction calculations are presented. The EXFOR database, updated monthly, provides an essential support for nuclear data evaluation, application development, and research activities. It is publicly available at the websites of the International Atomic Energy Agency Nuclear Data Section, http://www-nds.iaea.org/exfor, the U.S. National Nuclear Data Center, http://www.nndc.bnl.gov/exfor, and the mirror sites in China, India and Russian Federation.

  16. Experimental and computational validation of BDTPS using a heterogeneous boron phantom

    CERN Document Server

    Daquino, G G; Mazzini, M; Moss, R L; Muzi, L

    2004-01-01

    The idea to couple the treatment planning system (TPS) to the information on the real boron distribution in the patient acquired by positron emission tomography (PET) is the main added value of the new methodology set-up at DIMNP (Dipartimento di Ingegneria Meccanica, Nucleare e della Produzione) of University of Pisa, in collaboration with the JRC (Joint Research Centre) at Petten (NL). This methodology has been implemented in a new TPS, called Boron Distribution Treatment Planning System (BDTPS), which takes into account the actual boron distribution in the patient's organ, as opposed to other TPSs used in BNCT that assume an ideal uniform boron distribution. BDTPS is based on the Monte Carlo technique and has been experimentally validated comparing the computed main parameters (thermal neutron flux, boron dose, etc.) to those measured during the irradiation of an ad hoc designed phantom (HEterogeneous BOron phanto M, HEBOM). The results are also in good agreement with those obtained by the standard TPS SER...

  17. A computer code package for Monte Carlo photon-electron transport simulation Comparisons with experimental benchmarks

    International Nuclear Information System (INIS)

    Popescu, Lucretiu M.

    2000-01-01

    A computer code package (PTSIM) for particle transport Monte Carlo simulation was developed using object oriented techniques of design and programming. A flexible system for simulation of coupled photon, electron transport, facilitating development of efficient simulation applications, was obtained. For photons: Compton and photo-electric effects, pair production and Rayleigh interactions are simulated, while for electrons, a class II condensed history scheme was considered, in which catastrophic interactions (Moeller electron-electron interaction, bremsstrahlung, etc.) are treated in detail and all other interactions with reduced individual effect on electron history are grouped together using continuous slowing down approximation and energy straggling theories. Electron angular straggling is simulated using Moliere theory or a mixed model in which scatters at large angles are treated as distinct events. Comparisons with experimentally benchmarks for electron transmission and bremsstrahlung emissions energy and angular spectra, and for dose calculations are presented

  18. Catalyst-Controlled and Tunable, Chemoselective Silver-Catalyzed Intermolecular Nitrene Transfer: Experimental and Computational Studies.

    Science.gov (United States)

    Dolan, Nicholas S; Scamp, Ryan J; Yang, Tzuhsiung; Berry, John F; Schomaker, Jennifer M

    2016-11-09

    The development of new catalysts for selective nitrene transfer is a continuing area of interest. In particular, the ability to control the chemoselectivity of intermolecular reactions in the presence of multiple reactive sites has been a long-standing challenge in the field. In this paper, we demonstrate examples of silver-catalyzed, nondirected, intermolecular nitrene transfer reactions that are both chemoselective and flexible for aziridination or C-H insertion, depending on the choice of ligand. Experimental probes present a puzzling picture of the mechanistic details of the pathways mediated by [( t Bu 3 tpy)AgOTf] 2 and (tpa)AgOTf. Computational studies elucidate these subtleties and provide guidance for the future development of new catalysts exhibiting improved tunability in group transfer reactions.

  19. Specialized, multi-user computer facility for the high-speed, interactive processing of experimental data

    International Nuclear Information System (INIS)

    Maples, C.C.

    1979-01-01

    A proposal has been made to develop a specialized computer facility specifically designed to deal with the problems associated with the reduction and analysis of experimental data. Such a facility would provide a highly interactive, graphics-oriented, multi-user environment capable of handling relatively large data bases for each user. By conceptually separating the general problem of data analysis into two parts, cyclic batch calculations and real-time interaction, a multi-level, parallel processing framework may be used to achieve high-speed data processing. In principle such a system should be able to process a mag tape equivalent of data, through typical transformations and correlations, in under 30 sec. The throughput for such a facility, assuming five users simultaneously reducing data, is estimated to be 2 to 3 times greater than is possible, for example, on a CDC7600

  20. Experimental Demonstration of a Self-organized Architecture for Emerging Grid Computing Applications on OBS Testbed

    Science.gov (United States)

    Liu, Lei; Hong, Xiaobin; Wu, Jian; Lin, Jintong

    As Grid computing continues to gain popularity in the industry and research community, it also attracts more attention from the customer level. The large number of users and high frequency of job requests in the consumer market make it challenging. Clearly, all the current Client/Server(C/S)-based architecture will become unfeasible for supporting large-scale Grid applications due to its poor scalability and poor fault-tolerance. In this paper, based on our previous works [1, 2], a novel self-organized architecture to realize a highly scalable and flexible platform for Grids is proposed. Experimental results show that this architecture is suitable and efficient for consumer-oriented Grids.

  1. Experimental, computational and theoretical studies of δ′ phase coarsening in Al–Li alloys

    International Nuclear Information System (INIS)

    Pletcher, B.A.; Wang, K.G.; Glicksman, M.E.

    2012-01-01

    Experimental characterization of microstructure evolution in three binary Al–Li alloys provides critical tests of both diffusion screening theory and multiparticle diffusion simulations, which predict late-stage phase-coarsening kinetics. Particle size distributions, growth kinetics and maximum particle sizes obtained using quantitative, centered dark-field transmission electron microscopy are compared quantitatively with theoretical and computational predictions. We also demonstrate the dependence on δ′ precipitate volume fraction of the rate constant for coarsening and the microstructure’s maximum particle size, both of which remained undetermined for this alloy system for nearly a half century. Our experiments show quantitatively that the diffusion-screening theoretical description of phase coarsening yields reasonable kinetic predictions, and that useful simulations of microstructure evolution are obtained via multiparticle diffusion. The tested theory and simulation method will provide useful tools for future design of two-phase alloys for elevated temperature applications.

  2. Specialized, multi-user computer facility for the high-speed, interactive processing of experimental data

    International Nuclear Information System (INIS)

    Maples, C.C.

    1979-05-01

    A proposal has been made at LBL to develop a specialized computer facility specifically designed to deal with the problems associated with the reduction and analysis of experimental data. Such a facility would provide a highly interactive, graphics-oriented, multi-user environment capable of handling relatively large data bases for each user. By conceptually separating the general problem of data analysis into two parts, cyclic batch calculations and real-time interaction, a multilevel, parallel processing framework may be used to achieve high-speed data processing. In principle such a system should be able to process a mag tape equivalent of data through typical transformations and correlations in under 30 s. The throughput for such a facility, for five users simultaneously reducing data, is estimated to be 2 to 3 times greater than is possible, for example, on a CDC7600. 3 figures

  3. A computational and experimental investigation of wall loading near the DITE limiters

    International Nuclear Information System (INIS)

    Maddison, G.P.; Allen, J.; Fielding, S.J.; Johnson, P.C.; Matthews, G.F.

    1987-01-01

    Recycling from the DITE fixed limiter has been simulated employing a three-dimensional version of the DEGAS Monte Carlo neutral particle transport code. Experimental plasma data are used for input, in conjunction with a reasonable approximation to the DITE geometry. Between basic cases, moments of the neutral distribution function exhibit a scaling with limiter ion flux which becomes increasingly non-linear with order, a prominent instance being the first wall power loading. This reflects principally the influence of charge exchange neutrals sensing the ion temperature profiles. By also modifying the geometry, the neutral distribution is found for the regime investigated to depend primarily on plasma properties in velocity space and confining geometry in configuration space. On DITE, a so-called 'energy sensor array' (ESA) of bolometers detects wall loading adjacent to the limiter directly. Supposing a homogeneous radiation background, the computational model agress with ESA data roughly within a factor of 2. (orig.)

  4. Improving Wind Turbine Drivetrain Reliability Using a Combined Experimental, Computational, and Analytical Approach

    Energy Technology Data Exchange (ETDEWEB)

    Guo, Y.; van Dam, J.; Bergua, R.; Jove, J.; Campbell, J.

    2015-03-01

    Nontorque loads induced by the wind turbine rotor overhang weight and aerodynamic forces can greatly affect drivetrain loads and responses. If not addressed properly, these loads can result in a decrease in gearbox component life. This work uses analytical modeling, computational modeling, and experimental data to evaluate a unique drivetrain design that minimizes the effects of nontorque loads on gearbox reliability: the Pure Torque(R) drivetrain developed by Alstom. The drivetrain has a hub-support configuration that transmits nontorque loads directly into the tower rather than through the gearbox as in other design approaches. An analytical model of Alstom's Pure Torque drivetrain provides insight into the relationships among turbine component weights, aerodynamic forces, and the resulting drivetrain loads. Main shaft bending loads are orders of magnitude lower than the rated torque and are hardly affected by wind conditions and turbine operations.

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

    International Nuclear Information System (INIS)

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

    1995-02-01

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

  6. Development of an Interdisciplinary Experimental Series for the Laboratory Courses of Cell and Molecular Biology and Advance Inorganic Chemistry

    Science.gov (United States)

    Smith, Montserrat Rabago; McAllister, Robert; Newkirk, Kiera; Basing, Alexander; Wang, Lihua

    2012-01-01

    An interdisciplinary approach to education has become more important in the development of science and technology, which requires universities to have graduates with broad knowledge and skills and to apply these skills in solving real-world problems. An interdisciplinary experimental series has been developed for the laboratories in cell and…

  7. Fuel treatment effects on soil chemistry and foliar physiology of three coniferous species at the Teakettle Experimental Forest, California, USA

    Science.gov (United States)

    Rakesh Minocha; Swathi A. Turlapati; Stephanie Long; Malcolm. North

    2013-01-01

    A full factorial design crossing overstory (O) and understory (U) thinning and prescribed burning (B) was started at Teakettle Experimental Forest, California, in 2001 with the aim of achieving shifts in species composition to favor fire-resistant pines over fir. The goal of the present study was to evaluate the use of metabolic changes as early indicators for...

  8. Porewater chemistry in compacted bentonite

    Energy Technology Data Exchange (ETDEWEB)

    Muurinen, A.; Lehikoinen, J. [VTT Chemical Technology, Espoo (Finland)

    1999-03-01

    In this study, the porewater chemistry in compacted bentonite, considered as an engineered barrier in the repository of spent fuel, has been studied in interaction experiments. Many parameters, like the composition and density of bentonite, composition of the solution, bentonite-to-water ratio (B/W), surrounding conditions and experimental time have been varied in the experiments. At the end of the interaction the equilibrating solution, the porewaters squeezed out of the bentonite samples, and bentonites themselves were analyzed to give information for the interpretation and modelling of the interaction. Equilibrium modelling was performed with the HYDRAQL/CE computer code 33 refs.

  9. Computational and experimental characterization of a liquid jet plunging into a quiescent pool at shallow inclination

    International Nuclear Information System (INIS)

    Deshpande, Suraj S.; Trujillo, Mario F.; Wu Xiongjun; Chahine, Georges

    2012-01-01

    Highlights: ► Jet impingement at shallow angles results in periodic cavity formation. ► Velocity profile affected both by buoyancy and splashing in the near field. ► Momentum diffusion leads to a velocity maximum at the gas–liquid interface for the far field. - Abstract: A circular water jet (Re = 1.6 × 10 5 ; We = 8.8 × 10 3 ) plunging at shallow angles (θ ≈ 12.5°) into a quiescent pool is investigated computationally and experimentally. A surprising finding from the work is that cavities, of the order of jet diameter, are formed periodically in the impact location, even though the impinging flow is smooth and completely devoid of such a periodicity. Computational prediction of these frequencies was compared with experimental findings, yielding excellent agreement. The region in the vicinity of the impact is characterized by strong churning due to splashing and formation of air cavities. Measured velocity profiles indicate a concentration of momentum beneath the free surface slightly beyond the impact location (X/D j ≈ 14), with a subsequent shift towards the free surface further downstream of this point (X/D j ≈ 30). This shift is due primarily to the action of buoyancy on the cavity/bubble population. Comparisons of the mean velocity profile between simulations and experiments are performed, yielding good agreement, with the exception of the relatively small churning flow region. Further downstream (X/D j ≳ 40), the flow develops mostly due to diffusion and the location of peak velocity coincides with the free surface. In this region, the free surface acts as an adiabatic boundary and restricts momentum diffusion, causing the peak velocity to occur at the free surface.

  10. Experimental and computational study on the molecular energetics of benzyloxyphenol isomers

    International Nuclear Information System (INIS)

    Ribeiro da Silva, Manuel A.V.; Lobo Ferreira, Ana I.M.C.; Cimas, Alvaro

    2011-01-01

    Highlights: → Combustion calorimetry was used to determine Δ f H m 0 (cr) of 4-benzyloxyphenol. → Vapor pressures were determined by the Knudsen mass-loss effusion technique. → Gas-phase Δ f H m 0 of benzyloxyphenol isomers have been derived. - Abstract: This paper reports a combined experimental and computational thermochemical study of 4-benzyloxyphenol. Static bomb combustion calorimetry and Knudsen mass-loss effusion technique were used to determine the standard (p o = 0.1 MPa) molar enthalpy of combustion, Δ c H m 0 =-(6580.1±1.8)kJ.mol -1 , and of sublimation, Δ cr g H m 0 =(131.0±0.9)kJ.mol -1 , respectively, from which the standard (p o = 0.1 MPa) molar enthalpy of formation, in the gaseous phase, at T = 298.15 K, Δ f H m 0 =-(119.5±2.7)kJ.mol -1 were derived. For comparison purposes, the gas-phase enthalpy of formation of this compound was estimated by G3(MP2)//B3LYP calculations, using a set of gas-phase working reactions; the results are in excellent agreement with experimental data. G3(MP2)//B3LYP computations were also extended to the calculation of the gas-phase enthalpies of formation of the 2- and 3-benzyloxyphenol isomers. Furthermore, this composite approach was also used to obtain information about the gas-phase acidities, gas-phase basicities, proton and electron affinities, adiabatic ionization enthalpies and, finally, O-H bond dissociation enthalpies.

  11. A computer-based automated algorithm for assessing acinar cell loss after experimental pancreatitis.

    Directory of Open Access Journals (Sweden)

    John F Eisses

    Full Text Available The change in exocrine mass is an important parameter to follow in experimental models of pancreatic injury and regeneration. However, at present, the quantitative assessment of exocrine content by histology is tedious and operator-dependent, requiring manual assessment of acinar area on serial pancreatic sections. In this study, we utilized a novel computer-generated learning algorithm to construct an accurate and rapid method of quantifying acinar content. The algorithm works by learning differences in pixel characteristics from input examples provided by human experts. HE-stained pancreatic sections were obtained in mice recovering from a 2-day, hourly caerulein hyperstimulation model of experimental pancreatitis. For training data, a pathologist carefully outlined discrete regions of acinar and non-acinar tissue in 21 sections at various stages of pancreatic injury and recovery (termed the "ground truth". After the expert defined the ground truth, the computer was able to develop a prediction rule that was then applied to a unique set of high-resolution images in order to validate the process. For baseline, non-injured pancreatic sections, the software demonstrated close agreement with the ground truth in identifying baseline acinar tissue area with only a difference of 1% ± 0.05% (p = 0.21. Within regions of injured tissue, the software reported a difference of 2.5% ± 0.04% in acinar area compared with the pathologist (p = 0.47. Surprisingly, on detailed morphological examination, the discrepancy was primarily because the software outlined acini and excluded inter-acinar and luminal white space with greater precision. The findings suggest that the software will be of great potential benefit to both clinicians and researchers in quantifying pancreatic acinar cell flux in the injured and recovering pancreas.

  12. Comparative experimental and modeling study of the low- to moderate-temperature oxidation chemistry of 2,5-dimethylfuran, 2-methylfuran, and furan

    KAUST Repository

    Tran, Luc-Sy; Wang, Zhandong; Carstensen, Hans-Heinrich; Hemken, Christian; Battin-Leclerc, Fré dé rique; Kohse-Hö inghaus, Katharina

    2017-01-01

    The reaction chemistry of furanic fuels, proposed as next-generation bio-derived fuels, has been a target of recent studies. However, quantitative intermediate species profiles at low- to moderate-temperature (LMT) conditions remain scarce. The present paper reports the first systematic full speciation dataset in the temperature range 730–1170 K for three furanic fuels, 2,5-dimethylfuran (DMF), 2-methylfuran (MF), and furan, measured for different equivalence ratios under near-identical LMT conditions in a flow reactor at 1 bar. More than 35 species including reactants, intermediate species, and products were analyzed using electron ionization (EI) molecular-beam mass spectrometry (MBMS). These experimental results provided motivation to extend a previous single joint mechanism for the three furanic fuels, developed for the high-temperature regime in low-pressure premixed flames, to include the LMT oxidation chemistry. A decisive difference of the present mechanism versus all previously reported models is a more complete description of fuel radical reactions for LMT oxidation, obtained from theoretical calculations of thermodynamic properties and rate constants. The experimentally observed differences in fuel conversion behavior and species distribution between the three fuels have been compared to model predictions using the newly extended mechanism. The dependence of fuel conversion on equivalence ratio decreases significantly from DMF to furan, a behavior consistent with the different number of lateral methyl groups in the fuel structure. All three furanic fuels, especially DMF, produce several highly toxic oxygenated species including acrolein, methyl vinyl ketone, furfural, and phenol. These toxic species were found to be products of the primary reactions of these fuels, and these undesirable trends could be explained satisfactorily by the present model, pointing to some caution with regard to the potential emission spectra under LMT conditions.

  13. Comparative experimental and modeling study of the low- to moderate-temperature oxidation chemistry of 2,5-dimethylfuran, 2-methylfuran, and furan

    KAUST Repository

    Tran, Luc-Sy

    2017-04-21

    The reaction chemistry of furanic fuels, proposed as next-generation bio-derived fuels, has been a target of recent studies. However, quantitative intermediate species profiles at low- to moderate-temperature (LMT) conditions remain scarce. The present paper reports the first systematic full speciation dataset in the temperature range 730–1170 K for three furanic fuels, 2,5-dimethylfuran (DMF), 2-methylfuran (MF), and furan, measured for different equivalence ratios under near-identical LMT conditions in a flow reactor at 1 bar. More than 35 species including reactants, intermediate species, and products were analyzed using electron ionization (EI) molecular-beam mass spectrometry (MBMS). These experimental results provided motivation to extend a previous single joint mechanism for the three furanic fuels, developed for the high-temperature regime in low-pressure premixed flames, to include the LMT oxidation chemistry. A decisive difference of the present mechanism versus all previously reported models is a more complete description of fuel radical reactions for LMT oxidation, obtained from theoretical calculations of thermodynamic properties and rate constants. The experimentally observed differences in fuel conversion behavior and species distribution between the three fuels have been compared to model predictions using the newly extended mechanism. The dependence of fuel conversion on equivalence ratio decreases significantly from DMF to furan, a behavior consistent with the different number of lateral methyl groups in the fuel structure. All three furanic fuels, especially DMF, produce several highly toxic oxygenated species including acrolein, methyl vinyl ketone, furfural, and phenol. These toxic species were found to be products of the primary reactions of these fuels, and these undesirable trends could be explained satisfactorily by the present model, pointing to some caution with regard to the potential emission spectra under LMT conditions.

  14. Teachers and Students' Conceptions of Computer-Based Models in the Context of High School Chemistry: Elicitations at the Pre-intervention Stage

    Science.gov (United States)

    Waight, Noemi; Gillmeister, Kristina

    2014-04-01

    This study examined teachers' and students' initial conceptions of computer-based models—Flash and NetLogo models—and documented how teachers and students reconciled notions of multiple representations featuring macroscopic, submicroscopic and symbolic representations prior to actual intervention in eight high school chemistry classrooms. Individual in-depth interviews were conducted with 32 students and 6 teachers. Findings revealed an interplay of complex factors that functioned as opportunities and obstacles in the implementation of technologies in science classrooms. Students revealed preferences for the Flash models as opposed to the open-ended NetLogo models. Altogether, due to lack of content and modeling background knowledge, students experienced difficulties articulating coherent and blended understandings of multiple representations. Concurrently, while the aesthetic and interactive features of the models were of great value, they did not sustain students' initial curiosity and opportunities to improve understandings about chemistry phenomena. Most teachers recognized direct alignment of the Flash model with their existing curriculum; however, the benefits were relegated to existing procedural and passive classroom practices. The findings have implications for pedagogical approaches that address the implementation of computer-based models, function of models, models as multiple representations and the role of background knowledge and cognitive load, and the role of teacher vision and classroom practices.

  15. Neuromorphological and wiring pattern alterations effects on brain function: a mixed experimental and computational approach.

    Directory of Open Access Journals (Sweden)

    Linus Manubens-Gil

    2015-04-01

    In addition, the study of fixed intact brains (by means of the state of the art CLARITY technique brings us closer to biologically and medically relevant situations, allowing not only to confirm whether the functional links in neuronal cultures are also present in vivo, but also enabling the introduction of functional information (like behavioral studies and functional imaging and another layer of structural alterations such as brain region morphology, neuronal density, and long-range connectivity. Taking together the experimental information from these systems we want to feed self-developed computational models that allow us to understand what are the fundamental characteristics of the observed connectivity patterns and the impact of each of the alterations on neuronal network function. These models will also provide a framework able to account for the emergent properties that bridge the gap between spontaneous electrical activity arousal/transmission and higher order information processing and memory storage capacities in the brain. As an additional part of the project we are now working on the application of the clearing, labeling and imaging protocols to human biopsy samples. Our aim is to obtain neuronal architecture and connectivity information from focal cortical dysplasia microcircuits using samples from intractable temporal lobe epilepsy patients that undergo deep-brain electrode recording diagnosis and posterior surgical extraction of the tissue. Our computational models can allow us to discern the contributions of the observed abnormalities to neuronal hyperactivity and epileptic seizure generation.

  16. Parallel computational and experimental studies of the morphological modification of calcium carbonate by cobalt

    Science.gov (United States)

    Braybrook, A. L.; Heywood, B. R.; Jackson, R. A.; Pitt, K.

    2002-08-01

    Crystal growth can be controlled by the incorporation of dopant ions into the lattice and yet the question of how such substituents affect the morphology has not been addressed. This paper describes the forms of calcite (CaCO 3) which arise when the growth assay is doped with cobalt. Distinct and specific morphological changes are observed; the calcite crystals adopt a morphology which is dominated by the {01.1} family of faces. These experimental studies paralleled the development of computational methods for the analysis of crystal habit as a function of dopant concentration. In this case, the predicted defect morphology also argued for the dominance of the (01.1) face in the growth form. The appearance of this face was related to the preferential segregation of the dopant ions to the crystal surface. This study confirms the evolution of a robust computational model for the analysis of calcite growth forms under a range of environmental conditions and presages the use of such tools for the predictive development of crystal morphologies in those applications where chemico-physical functionality is linked closely to a specific crystallographic form.

  17. Experimental and computational thermochemistry of 6,7-dihydro-4(5H)-benzofuranone

    International Nuclear Information System (INIS)

    Sousa, Clara C.S.; Morais, Victor M.F.; Matos, M. Agostinha R.

    2013-01-01

    Highlights: ► Standard molar enthalpy of formation of 6,7-dihydro-4(5H)-benzofuranone was obtain. ► Computational estimative of the standard molar enthalpy of formation. ► Computational and experimental values agree. ► Estimates of the standard molar enthalpy of formation of the isomers were obtain. - Abstract: The standard (p = 0.1 MPa) molar enthalpy of formation of 6,7-dihydro-4(5H)-benzofuranone was measured, at T = 298.15 K, by static bomb calorimetry and the standard molar enthalpy of vaporization, at T = 298.15 K, was obtained using Calvet microcalorimetry. These values were combined together to derive the standard molar enthalpy of formation of the title compound in gaseous phase, at T = 298.15 K, −(226.0 ± 2.8) kJ · mol −1 . Additionally, density functional theoretical calculations using the B3LYP hybrid exchange-correlation energy functional with extended basis sets and also other higher-level ab initio quantum calculations have been performed.

  18. Filling Source Feedthrus with Alumina/Molybdenum CND50 Cermet: Experimental, Theoretical, and Computational Approaches

    International Nuclear Information System (INIS)

    STUECKER, JOHN N.; CESARANO III, JOSEPH; CORRAL, ERICA LORRANE; SHOLLENBERGER, KIM ANN; ROACH, R. ALLEN; TORCZYNSKI, JOHN R.; THOMAS, EDWARD V.; VAN ORNUM, DAVID J.

    2001-01-01

    This report is a summary of the work completed in FY00 for science-based characterization of the processes used to fabricate cermet vias in source feedthrus. In particular, studies were completed to characterize the CND50 cermet slurry, characterize solvent imbibition, and identify critical via filling variables. These three areas of interest are important to several processes pertaining to the production of neutron generator tubes. Rheological characterization of CND50 slurry prepared with 94ND2 and Sandi94 primary powders were also compared. The 94ND2 powder was formerly produced at the GE Pinellas Plant and the Sandi94 is the new replacement powder produced at CeramTec. Processing variables that may effect the via-filling process were also studied and include: the effect of solids loading in the CND50 slurry; the effect of milling time; and the effect of Nuosperse (a slurry ''conditioner''). Imbibition characterization included a combination of experimental, theoretical, and computational strategies to determine solvent migration though complex shapes, specifically vias in the source feedthru component. Critical factors were determined using a controlled set of experiments designed to identify those variables that influence the occurrence of defects within the cermet filled via. These efforts were pursued to increase part production reliability, understand selected fundamental issues that impact the production of slurry-filled parts, and validate the ability of the computational fluid dynamics code, GOMA, to simulate these processes. Suggestions are made for improving the slurry filling of source feedthru vias

  19. Experimentally validated multiphysics computational model of focusing and shock wave formation in an electromagnetic lithotripter.

    Science.gov (United States)

    Fovargue, Daniel E; Mitran, Sorin; Smith, Nathan B; Sankin, Georgy N; Simmons, Walter N; Zhong, Pei

    2013-08-01

    A multiphysics computational model of the focusing of an acoustic pulse and subsequent shock wave formation that occurs during extracorporeal shock wave lithotripsy is presented. In the electromagnetic lithotripter modeled in this work the focusing is achieved via a polystyrene acoustic lens. The transition of the acoustic pulse through the solid lens is modeled by the linear elasticity equations and the subsequent shock wave formation in water is modeled by the Euler equations with a Tait equation of state. Both sets of equations are solved simultaneously in subsets of a single computational domain within the BEARCLAW framework which uses a finite-volume Riemann solver approach. This model is first validated against experimental measurements with a standard (or original) lens design. The model is then used to successfully predict the effects of a lens modification in the form of an annular ring cut. A second model which includes a kidney stone simulant in the domain is also presented. Within the stone the linear elasticity equations incorporate a simple damage model.

  20. An Experimental study on a Method of Computing Minimum flow rate

    International Nuclear Information System (INIS)

    Cho, Yeon Sik; Kim, Tae Hyun; Kim, Chang Hyun

    2009-01-01

    Many pump reliability problems in the Nuclear Power Plants (NPPs) are being attributed to the operation of the pump at flow rates well below its best efficiency point(BEP). Generally, the manufacturer and the user try to avert such problems by specifying a minimum flow, below which the pump should not be operated. Pump minimum flow usually involves two considerations. The first consideration is normally termed the 'thermal minimum flow', which is that flow required to prevent the fluid inside the pump from reaching saturation conditions. The other consideration is often referred to as 'mechanical minimum flow', which is that flow required to prevent mechanical damage. However, the criteria for specifying such a minimum flow are not clearly understood by all parties concerned. Also various factor and information for computing minimum flow are not easily available as considering for the pump manufacturer' proprietary. The objective of this study is to obtain experimental data for computing minimum flow rate and to understand the pump performances due to low flow operation. A test loop consisted of the pump to be used in NPPs, water tank, flow rate measurements and piping system with flow control devices was established for this study