WorldWideScience

Sample records for fundamental atomistic insights

  1. Development of Sulfur and Carbon Tolerant Reforming Alloy Catalysts Aided Fundamental Atomistic Insights

    Energy Technology Data Exchange (ETDEWEB)

    Suljo Linic

    2008-12-31

    Current hydrocarbon reforming catalysts suffer from rapid carbon and sulfur poisoning. Even though there is a tremendous incentive to develop more efficient catalysts, these materials are currently formulated using inefficient trial and error experimental approaches. We have utilized a hybrid experimental/theoretical approach, combining quantum Density Functional Theory (DFT) calculations and various state-of-the-art experimental tools, to formulate carbon tolerant reforming catalysts. We have employed DFT calculations to develop molecular insights into the elementary chemical transformations that lead to carbon poisoning of Ni catalysts. Based on the obtained molecular insights, we have identified, using DFT quantum calculation, various Ni alloy catalysts as potential carbon tolerant reforming catalysts. The alloy catalysts were synthesized and tested in steam reforming and partial oxidation of methane, propane, and isooctane. We demonstrated that the alloy catalysts are much more carbon-tolerant than monometallic Ni catalysts under nearly stoichiometric steam-to-carbon ratios. Under these conditions, monometallic Ni is rapidly poisoned by sp2 carbon deposits. The research approach is distinguished by two characteristics: (a) knowledge-based, bottomup approach, compared to the traditional trial and error approach, allows for a more efficient and systematic discovery of improved catalysts. (b) the focus is on exploring alloy materials which have been largely unexplored as potential reforming catalysts.

  2. Development of Sulfur and Carbon Tolerant Reforming Alloy Catalysts Aided by Fundamental Atomistics Insights

    Energy Technology Data Exchange (ETDEWEB)

    Suljo Linic

    2006-08-31

    Current hydrocarbon reforming catalysts suffer from rapid carbon and sulfur poisoning. Even though there is a tremendous incentive to develop more efficient catalysts, these materials are currently formulated using inefficient trial and error experimental approaches. We have utilized a novel hybrid experimental/theoretical approach, combining quantum Density Functional Theory (DFT) calculations and various state-of-the-art experimental tools, to formulate carbon tolerant reforming catalysts. We have employed DFT calculations to develop molecular insights into the elementary chemical transformations that lead to carbon poisoning of Ni catalysts. Based on the obtained molecular insights, we have identified, using DFT quantum calculation, Sn/Ni alloy as a potential carbon tolerant reforming catalyst. Sn/Ni alloy was synthesized and tested in steam reforming of methane, propane, and isooctane. We demonstrated that the alloy catalyst is carbon-tolerant under nearly stoichiometric steam-to-carbon ratios. Under these conditions, monometallic Ni is rapidly poisoned by sp2 carbon deposits. The research approach is distinguished by a few characteristics: (a) Knowledge-based, bottom-up approach, compared to the traditional trial and error approach, allows for a more efficient and systematic discovery of improved catalysts. (b) The focus is on exploring alloy materials which have been largely unexplored as potential reforming catalysts.

  3. Self-evolving atomistic kinetic Monte Carlo: fundamentals and applications

    International Nuclear Information System (INIS)

    Xu Haixuan; Osetsky, Yuri N; Stoller, Roger E

    2012-01-01

    The fundamentals of the framework and the details of each component of the self-evolving atomistic kinetic Monte Carlo (SEAKMC) are presented. The strength of this new technique is the ability to simulate dynamic processes with atomistic fidelity that is comparable to molecular dynamics (MD) but on a much longer time scale. The observation that the dimer method preferentially finds the saddle point (SP) with the lowest energy is investigated and found to be true only for defects with high symmetry. In order to estimate the fidelity of dynamics and accuracy of the simulation time, a general criterion is proposed and applied to two representative problems. Applications of SEAKMC for investigating the diffusion of interstitials and vacancies in bcc iron are presented and compared directly with MD simulations, demonstrating that SEAKMC provides results that formerly could be obtained only through MD. The correlation factor for interstitial diffusion in the dumbbell configuration, which is extremely difficult to obtain using MD, is predicted using SEAKMC. The limitations of SEAKMC are also discussed. The paper presents a comprehensive picture of the SEAKMC method in both its unique predictive capabilities and technically important details.

  4. Qualitative insights on fundamental mechanics

    OpenAIRE

    Mardari, G. N.

    2002-01-01

    The gap between classical mechanics and quantum mechanics has an important interpretive implication: the Universe must have an irreducible fundamental level, which determines the properties of matter at higher levels of organization. We show that the main parameters of any fundamental model must be theory-independent. They cannot be predicted, because they cannot have internal causes. However, it is possible to describe them in the language of classical mechanics. We invoke philosophical reas...

  5. Qualitative insights on fundamental mechanics

    International Nuclear Information System (INIS)

    Mardari, Ghenadie N

    2007-01-01

    The gap between classical mechanics and quantum mechanics has an important interpretive implication: the Universe must have an irreducible fundamental level, which determines the properties of matter at higher levels of organization. We show that the main parameters of any fundamental model must be theory-independent. Moreover, such models must also contain discrete identical entities with constant properties. These conclusions appear to support the work of Kaniadakis on subquantum mechanics. A qualitative analysis is offered to suggest compatibility with relevant phenomena, as well as to propose new means for verification

  6. Atomistic insight into the catalytic mechanism of glycosyltransferases by combined quantum mechanics/molecular mechanics (QM/MM) methods.

    Science.gov (United States)

    Tvaroška, Igor

    2015-02-11

    Glycosyltransferases catalyze the formation of glycosidic bonds by assisting the transfer of a sugar residue from donors to specific acceptor molecules. Although structural and kinetic data have provided insight into mechanistic strategies employed by these enzymes, molecular modeling studies are essential for the understanding of glycosyltransferase catalyzed reactions at the atomistic level. For such modeling, combined quantum mechanics/molecular mechanics (QM/MM) methods have emerged as crucial. These methods allow the modeling of enzymatic reactions by using quantum mechanical methods for the calculation of the electronic structure of the active site models and treating the remaining enzyme environment by faster molecular mechanics methods. Herein, the application of QM/MM methods to glycosyltransferase catalyzed reactions is reviewed, and the insight from modeling of glycosyl transfer into the mechanisms and transition states structures of both inverting and retaining glycosyltransferases are discussed. Copyright © 2014 Elsevier Ltd. All rights reserved.

  7. Cationic Dimyristoylphosphatidylcholine and Dioleoyloxytrimethylammonium Propane Lipid Bilayers: Atomistic Insight for Structure and Dynamics

    DEFF Research Database (Denmark)

    Zhao, W.; Gurtovenko, A. A.; Vattulainen, I.

    2012-01-01

    We performed atomistic molecular dynamics simulations of lipid bilayers consisting of a mixture of cationic dioleoyloxytrimethylammonium propane (DOTAP) and zwitterionic dimyristoylphosphatidylcholine (DMPC) lipids at different DOTAP fractions. Our primary focus was the specific effects...... of unsaturated lipid chains on structural and dynamic properties of mixed cationic bilayers. The bilayer area, as well as the ordering of lipid tails, shows a pronounced nonmonotonic behavior when TAP lipid fraction increases. The minimum in area (maximum in ordering) was observed for a bilayer with TAP fraction...... lipids, which were found to form PC-PC and PC-TAP pairs, and the formation of lipid clusters....

  8. Atomistic Insight on the Charging Energetics in Sub-nanometer Pore Supercacitors

    Energy Technology Data Exchange (ETDEWEB)

    Qiao, Rui [ORNL; Huang, Jingsong [ORNL; Sumpter, Bobby G [ORNL; Meunier, Vincent [ORNL; Feng, Guang [Clemson University

    2010-01-01

    Electrodes featuring sub-nanometer pores can significantly enhance the capacitance and energy density of supercapacitors. However, ions must pay an energy penalty to enter sub-nanometer pores as they have to shed part of their solvation shell. The magnitude of such energy penalty plays a key role in determining the accessibility and charging/discharging of these sub-nanometer pores. Here we report on the atomistic simulation of Na+ and Cl ions entering a polarizable slit pore with a width of 0.82 nm. We show that the free energy penalty for these ions to enter the pore is less than 14 kJ/mol for both Na+ and Cl ions. The surprisingly small energy penalty is caused by the van der Waals attractions between ion and pore walls, the image charge effects, the moderate (19-26%) de-hydration of the ions inside the pore, and the strengthened interactions between ions and their hydration water molecules in the sub-nanometer pore. The results provide strong impetus for further developing nanoporous electrodes featuring sub- nanometer pores.

  9. Influence of Cholesterol on the Oxygen Permeability of Membranes: Insight from Atomistic Simulations.

    Science.gov (United States)

    Dotson, Rachel J; Smith, Casey R; Bueche, Kristina; Angles, Gary; Pias, Sally C

    2017-06-06

    Cholesterol is widely known to alter the physical properties and permeability of membranes. Several prior works have implicated cell membrane cholesterol as a barrier to tissue oxygenation, yet a good deal remains to be explained with regard to the mechanism and magnitude of the effect. We use molecular dynamics simulations to provide atomic-resolution insight into the influence of cholesterol on oxygen diffusion across and within the membrane. Our simulations show strong overall agreement with published experimental data, reproducing the shapes of experimental oximetry curves with high accuracy. We calculate the upper-limit transmembrane oxygen permeability of a 1-palmitoyl,2-oleoylphosphatidylcholine phospholipid bilayer to be 52 ± 2 cm/s, close to the permeability of a water layer of the same thickness. With addition of cholesterol, the permeability decreases somewhat, reaching 40 ± 2 cm/s at the near-saturating level of 62.5 mol % cholesterol and 10 ± 2 cm/s in a 100% cholesterol mimic of the experimentally observed noncrystalline cholesterol bilayer domain. These reductions in permeability can only be biologically consequential in contexts where the diffusional path of oxygen is not water dominated. In our simulations, cholesterol reduces the overall solubility of oxygen within the membrane but enhances the oxygen transport parameter (solubility-diffusion product) near the membrane center. Given relatively low barriers to passing from membrane to membrane, our findings support hydrophobic channeling within membranes as a means of cellular and tissue-level oxygen transport. In such a membrane-dominated diffusional scheme, the influence of cholesterol on oxygen permeability is large enough to warrant further attention. Copyright © 2017 Biophysical Society. Published by Elsevier Inc. All rights reserved.

  10. Fundamental Insights into Combustion Instability Predictions in Aerospace Propulsion

    Science.gov (United States)

    Huang, Cheng

    reaction; second, the acoustic compression couples with the unsteady hydrodynamics found in the open-geometry simulation, enhances the fuel/air mixing, and triggers a large amount of heat addition. In step two, a modal analysis using DMD extracts the dynamic features of important modes in the combustor, and identifies the presence of Precessing Vortex Core (PVC) mode and its nonlinear interactions with acoustic modes. Moreover, the DMD analysis helps to establish the couplings between the hydrodynamics and acoustics in terms of frequencies. In step 3, Rayleigh index analysis provides a quantitative assessment of acoustics/combustion couplings and identifies local regions for instability driving/damping. Two modal decomposition techniques, Proper Orthogonal Decomposition (POD) and Dynamic Mode Decomposition (DMD), are assessed in terms of their capabilities in extracting important information from the original simulation dataset and in validating the computational results using the experiment measurement. A POD analysis provides a series of modes with decreasing energy content and it offers an efficient and optimized way to represent a large dataset. The frequency-based DMD technique provides modes that correspond to all single frequencies. For the low-order modeling, fundamental aspects are examined to study necessary conditions, criteria and approaches to develop a reduced-order model (ROM) that is able to represent generic combustion/flame responses, which then can be used in an engineering level tool to provide efficient predictions of combustion instability for practical design applications. Explorations are focused on model reduction techniques by using the so-called POD/Galerkin method. The method uses the numerical solutions of the model equations as the database for building a set of POD eigen-bases. Specifically, the numerical solutions are calculated by perturbing quantities of interest such as the inlet conditions. The POD-derived eigen-bases are, in turn, used

  11. Insight into the influence of liquid paraffin for methanol synthesis on Cu(110) surface using continuum and atomistic models

    Energy Technology Data Exchange (ETDEWEB)

    Jiao, Wei-Hong [Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan 030024, Shanxi (China); Liu, Shi-Zhong [Department of Chemistry, Stony Brook University, Stony Brook, NY 11794 (United States); Zuo, Zhi-Jun, E-mail: zuozhijun@tyut.edu.cn [Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan 030024, Shanxi (China); Ren, Rui-Peng; Gao, Zhi-Hua [Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan 030024, Shanxi (China); Huang, Wei, E-mail: huangwei@tyut.edu.cn [Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan 030024, Shanxi (China)

    2016-11-30

    Highlights: • The influence of liquid paraffin is studied using continuum and atomistic models. • Liquid paraffin does not alter the reaction pathways of CO hydrogenation and WGS. • Liquid paraffin alters the reaction pathways of CO{sub 2} hydrogenation. - Abstract: Methanol synthesis from CO/CO{sub 2} hydrogenation and water-gas shift (WGS) reaction on Cu(110) in liquid paraffin and vacuum have been systematically researched with density functional theory calculation (DFT). For methanol synthesis from CO hydrogenation, the reaction pathways in liquid paraffin and vacuum are CO + H → HCO → H{sub 2}CO → H{sub 3}CO → H{sub 3}COH; in the case of WGS, the reaction pathways in liquid paraffin and vacuum are CO + 2H{sub 2}O → CO + 2OH + 2H → CO + H{sub 2}O + O + H{sub 2} → CO{sub 2} + H{sub 2}O + H{sub 2}; the reaction pathways of methanol synthesis from CO{sub 2} hydrogenation in liquid paraffin and vacuum are CO{sub 2} + H → HCOO → H{sub 2}COO → H{sub 2}CO → H{sub 3}CO → H{sub 3}COH and CO{sub 2} + H → HCOO → HCOOH → H{sub 2}COOH → H{sub 3}CO → H{sub 3}COH, respectively. The result shows that liquid paraffin does not affect the reaction mechanisms of methanol synthesis from CO and WGS, but it changes the reaction mechanisms of methanol synthesis from CO{sub 2} hydrogenation. Hirshfeld charge and the d-band centers indicate that the catalytic activity of Cu(110) in liquid paraffin is smaller than that in vacuum. Our results also show that it is necessary to consider both continuum and atomistic models in the slurry bed.

  12. Impact of amphiphilic molecules on the structure and stability of homogeneous sphingomyelin bilayer: Insights from atomistic simulations

    Science.gov (United States)

    Kumari, Pratibha; Kaur, Supreet; Sharma, Shobha; Kashyap, Hemant K.

    2018-04-01

    Modulation of lipid membrane properties due to the permeation of amphiphiles is an important biological process pertaining to many applications in the field of pharmaceutics, toxicology, and biotechnology. Sphingolipids are both structural and functional lipids that constitute an important component of mechanically stable and chemically resistant outer leaflets of plasma membranes. Here, we present an atomistic molecular dynamics simulation study to appreciate the concentration-dependent effects of small amphiphilic molecules, such as ethanol, acetone, and dimethyl sulfoxide (DMSO), on the structure and stability of a fully hydrated homogeneous N-palmitoyl-sphingomyelin (PSM) bilayer. The study reveals an increase in the lateral expansion of the bilayer along with disordering of the hydrophobic lipid tails on increasing the concentration of ethanol. At higher concentrations of ethanol, rupturing of the bilayer is quite evident through the analysis of partial electron density profiles and lipid tail order parameters. For ethanol containing systems, permeation of water molecules in the hydrophobic part of the bilayer is allowed through local defects made due to the entry of ethanol molecules via ethanol-ethanol and ethanol-PSM hydrogen bonds. Moreover, the extent of PSM-PSM hydrogen bonding decreases with increasing ethanol concentration. On the other hand, acetone and DMSO exhibit minimal effects on the stability of the PSM bilayer at their lower concentrations, but at higher concentrations they tend to enhance the stability of the bilayer. The simulated potential of mean force (PMF) profiles for the translocation of the three solutes studied reveal that the free-energy of transfer of an ethanol molecule across the PSM lipid head region is lower than that for acetone and DMSO molecules. However, highest free-energy rise in the core hydrophobic part of the bilayer is observed for the DMSO molecule, whereas the ethanol and acetone PMF profiles show a lower barrier in

  13. Tunable thermodynamic stability of Au-CuPt core-shell trimetallic nanoparticles by controlling the alloy composition: insights from atomistic simulations.

    Science.gov (United States)

    Huang, Rao; Shao, Gui-Fang; Wen, Yu-Hua; Sun, Shi-Gang

    2014-11-07

    A microscopic understanding of the thermal stability of metallic core-shell nanoparticles is of importance for their synthesis and ultimately application in catalysis. In this article, molecular dynamics simulations have been employed to investigate the thermodynamic evolution of Au-CuPt core-shell trimetallic nanoparticles with various Cu/Pt ratios during heating processes. Our results show that the thermodynamic stability of these nanoparticles is remarkably enhanced upon rising Pt compositions in the CuPt shell. The melting of all the nanoparticles initiates at surface and gradually spreads into the core. Due to the lattice mismatch among Au, Cu and Pt, stacking faults have been observed in the shell and their numbers are associated with the Cu/Pt ratios. With the increasing temperature, they have reduced continuously for the Cu-dominated shell while more stacking faults have been produced for the Pt-dominated shell because of the significantly different thermal expansion coefficients of the three metals. Beyond the overall melting, all nanoparticles transform into a trimetallic mixing alloy coated by an Au-dominated surface. This work provides a fundamental perspective on the thermodynamic behaviors of trimetallic, even multimetallic, nanoparticles at the atomistic level, indicating that controlling the alloy composition is an effective strategy to realize tunable thermal stability of metallic nanocatalysts.

  14. How not to preserve Kripke´s fundamental insight

    OpenAIRE

    Carter, William R.

    1998-01-01

    Kripke´s work on names and identity continues to be subject of intense critical scrutiny. The Kripkean message, briefly statet, is that names are rigid designators and that identy statements formulated in terms of names are, if true, necessarily true. Recently Micheal Jubien developes a revisionist line that denies that names serve a referential role but allows, nonetheless, that Kripke´s fundamental insight can be preserved. In my paper, I critically examine Jubien´s proposal for preservi...

  15. Fundamental degradation mechanisms of layered oxide Li-ion battery cathode materials: Methodology, insights and novel approaches

    International Nuclear Information System (INIS)

    Hausbrand, R.; Cherkashinin, G.; Ehrenberg, H.; Gröting, M.; Albe, K.; Hess, C.; Jaegermann, W.

    2015-01-01

    Graphical abstract: - Highlights: • Description of recent in operando and in situ analysis methodology. • Surface science approach using photoemission for analysis of cathode surfaces and interfaces. • Ageing and fatigue of layered oxide Li-ion battery cathode materials from the atomistic point of view. • Defect formation and electronic structure evolution as causes for cathode degradation. • Significance of interfacial energy alignment and contact potential for side reactions. - Abstract: This overview addresses the atomistic aspects of degradation of layered LiMO 2 (M = Ni, Co, Mn) oxide Li-ion battery cathode materials, aiming to shed light on the fundamental degradation mechanisms especially inside active cathode materials and at their interfaces. It includes recent results obtained by novel in situ/in operando diffraction methods, modelling, and quasi in situ surface science analysis. Degradation of the active cathode material occurs upon overcharge, resulting from a positive potential shift of the anode. Oxygen loss and eventual phase transformation resulting in dead regions are ascribed to changes in electronic structure and defect formation. The anode potential shift results from loss of free lithium due to side reactions occurring at electrode/electrolyte interfaces. Such side reactions are caused by electron transfer, and depend on the electron energy level alignment at the interface. Side reactions at electrode/electrolyte interfaces and capacity fade may be overcome by the use of suitable solid-state electrolytes and Li-containing anodes

  16. Insights into the charge carrier terahertz mobility in polyfluorenes from large-scale atomistic simulations and time-resolved terahertz spectroscopy

    Czech Academy of Sciences Publication Activity Database

    Vukmirović, N.; Ponseca, C.S.; Němec, Hynek; Yartsev, A.; Sundström, V.

    2012-01-01

    Roč. 116, č. 37 (2012), s. 19665-1972 ISSN 1932-7447 Institutional research plan: CEZ:AV0Z10100520 Keywords : charge carrier mobility * time-resolved terahertz spectroscopy * multiscale atomistic calculations Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 4.814, year: 2012

  17. Nano-analytical electron microscopy reveals fundamental insights into human cardiovascular tissue calcification

    Science.gov (United States)

    Bertazzo, Sergio; Gentleman, Eileen; Cloyd, Kristy L.; Chester, Adrian H.; Yacoub, Magdi H.; Stevens, Molly M.

    2013-06-01

    The accumulation of calcified material in cardiovascular tissue is thought to involve cytochemical, extracellular matrix and systemic signals; however, its precise composition and nanoscale architecture remain largely unexplored. Using nano-analytical electron microscopy techniques, we examined valves, aortae and coronary arteries from patients with and without calcific cardiovascular disease and detected spherical calcium phosphate particles, regardless of the presence of calcific lesions. We also examined lesions after sectioning with a focused ion beam and found that the spherical particles are composed of highly crystalline hydroxyapatite that crystallographically and structurally differs from bone mineral. Taken together, these data suggest that mineralized spherical particles may play a fundamental role in calcific lesion formation. Their ubiquitous presence in varied cardiovascular tissues and from patients with a spectrum of diseases further suggests that lesion formation may follow a common process. Indeed, applying materials science techniques to ectopic and orthotopic calcification has great potential to lend critical insights into pathophysiological processes underlying calcific cardiovascular disease.

  18. Heat and work integration: Fundamental insights and applications to carbon dioxide capture processes

    International Nuclear Information System (INIS)

    Fu, Chao; Gundersen, Truls

    2016-01-01

    Highlights: • The problem definition of heat and work integration is introduced. • The fundamental insights of heat and work integration are presented. • The design methodology is illustrated with two small test examples. • Applications of to three carbon dioxide capture processes are presented. - Abstract: The integration of heat has achieved a notable success in the past decades. Pinch Analysis is a well-established methodology for heat integration. Work is an equally important thermodynamic parameter. The enthalpy of a process stream can be changed by the transfer of heat and/or work. Heat and work are actually interchangeable and can thus be integrated. For example, compression processes consume more work at higher temperatures, however, the compression heat may be upgraded and utilized; expansion processes produce more work at higher temperatures, however, more heat may be required. The classical heat integration problem is thus extended to a new research topic about the integration of both heat and work. The aim of this paper is to present the problem definition, fundamental thermodynamic insights and industrial applications of heat and work integration. The results from studies on the three carbon dioxide capture processes show that significant energy savings can be achieved by proper heat and work integration. In the oxy-combustion process, the work consumption for cryogenic air separation is reduced by 10.1%. In the post-combustion membrane separation process, the specific work consumption for carbon dioxide separation is reduced by 12.9%. In the membrane air separation process, the net work consumption (excluding heat consumption) is reduced by 90%.

  19. Direct numerical simulation of turbulent combustion: fundamental insights towards predictive models

    International Nuclear Information System (INIS)

    Hawkes, Evatt R; Sankaran, Ramanan; Sutherland, James C; Chen, Jacqueline H

    2005-01-01

    The advancement of our basic understanding of turbulent combustion processes and the development of physics-based predictive tools for design and optimization of the next generation of combustion devices are strategic areas of research for the development of a secure, environmentally sound energy infrastructure. In direct numerical simulation (DNS) approaches, all scales of the reacting flow problem are resolved. However, because of the magnitude of this task, DNS of practical high Reynolds number turbulent hydrocarbon flames is out of reach of even terascale computing. For the foreseeable future, the approach to this complex multi-scale problem is to employ distinct but synergistic approaches to tackle smaller sub-ranges of the complete problem, which then require models for the small scale interactions. With full access to the spatially and temporally resolved fields, DNS can play a major role in the development of these models and in the development of fundamental understanding of the micro-physics of turbulence-chemistry interactions. Two examples, from simulations performed at terascale Office of Science computing facilities, are presented to illustrate the role of DNS in delivering new insights to advance the predictive capability of models. Results are presented from new three-dimensional DNS with detailed chemistry of turbulent non-premixed jet flames, revealing the differences between mixing of passive and reacting scalars, and determining an optimal lower dimensional representation of the full thermochemical state space

  20. Atomistic k ⋅ p theory

    Energy Technology Data Exchange (ETDEWEB)

    Pryor, Craig E., E-mail: craig-pryor@uiowa.edu [Department of Physics and Astronomy, University of Iowa, Iowa City, Iowa 52242 (United States); Pistol, M.-E., E-mail: mats-erik.pistol@ftf.lth.se [NanoLund and Solid State Physics, Lund University, P.O. Box 118, 221 00 Lund (Sweden)

    2015-12-14

    Pseudopotentials, tight-binding models, and k ⋅ p theory have stood for many years as the standard techniques for computing electronic states in crystalline solids. Here, we present the first new method in decades, which we call atomistic k ⋅ p theory. In its usual formulation, k ⋅ p theory has the advantage of depending on parameters that are directly related to experimentally measured quantities, however, it is insensitive to the locations of individual atoms. We construct an atomistic k ⋅ p theory by defining envelope functions on a grid matching the crystal lattice. The model parameters are matrix elements which are obtained from experimental results or ab initio wave functions in a simple way. This is in contrast to the other atomistic approaches in which parameters are fit to reproduce a desired dispersion and are not expressible in terms of fundamental quantities. This fitting is often very difficult. We illustrate our method by constructing a four-band atomistic model for a diamond/zincblende crystal and show that it is equivalent to the sp{sup 3} tight-binding model. We can thus directly derive the parameters in the sp{sup 3} tight-binding model from experimental data. We then take the atomistic limit of the widely used eight-band Kane model and compute the band structures for all III–V semiconductors not containing nitrogen or boron using parameters fit to experimental data. Our new approach extends k ⋅ p theory to problems in which atomistic precision is required, such as impurities, alloys, polytypes, and interfaces. It also provides a new approach to multiscale modeling by allowing continuum and atomistic k ⋅ p models to be combined in the same system.

  1. Intuition and insight: Two processes that build on each other or fundamentally differ?

    Directory of Open Access Journals (Sweden)

    Thea Zander

    2016-09-01

    Full Text Available Intuition and insight are intriguing phenomena of non-analytical mental functioning: Whereas intuition denotes ideas that have been reached by sensing the solution without any explicit representation of it, insight has been understood as the sudden and unexpected apprehension of the solution by recombining the single elements of a problem. By face validity, the two processes appear similar; according to a lay perspective, it is assumed that intuition precedes insight. Yet, predominant scientific conceptualizations of intuition and insight consider the two processes to differ with regard to their (dis-continuous unfolding. That is, intuition has been understood as an experience-based and gradual process, whereas insight is regarded as a genuinely discontinuous phenomenon. Unfortunately, both processes have been investigated differently and without much reference to each other. In this contribution, we therefore set out to fill this lacuna by examining the conceptualizations of the assumed underlying cognitive processes of both phenomena, and by also referring to the research traditions and paradigms of the respective field. Based on early work put forward by Bowers and colleagues (1990 and Bowers and colleagues (1995, we referred to semantic coherence tasks consisting of convergent word triads (i.e., the solution has the same meaning to all three clue words and/or divergent word triads (i.e., the solution means something different with respect to each clue word as an excellent kind of paradigm that may be used in the future to disentangle intuition and insight experimentally. By scrutinizing the underlying mechanisms of intuition and insight, with this theoretical contribution, we hope to launch lacking but needed experimental studies and to initiate scientific cooperation between the research fields of intuition and insight that are currently still separated from each other.

  2. Intuition and Insight: Two Processes That Build on Each Other or Fundamentally Differ?

    Science.gov (United States)

    Zander, Thea; Öllinger, Michael; Volz, Kirsten G

    2016-01-01

    Intuition and insight are intriguing phenomena of non-analytical mental functioning: whereas intuition denotes ideas that have been reached by sensing the solution without any explicit representation of it, insight has been understood as the sudden and unexpected apprehension of the solution by recombining the single elements of a problem. By face validity, the two processes appear similar; according to a lay perspective, it is assumed that intuition precedes insight. Yet, predominant scientific conceptualizations of intuition and insight consider the two processes to differ with regard to their (dis-)continuous unfolding. That is, intuition has been understood as an experience-based and gradual process, whereas insight is regarded as a genuinely discontinuous phenomenon. Unfortunately, both processes have been investigated differently and without much reference to each other. In this contribution, we therefore set out to fill this lacuna by examining the conceptualizations of the assumed underlying cognitive processes of both phenomena, and by also referring to the research traditions and paradigms of the respective field. Based on early work put forward by Bowers et al. (1990, 1995), we referred to semantic coherence tasks consisting of convergent word triads (i.e., the solution has the same meaning to all three clue words) and/or divergent word triads (i.e., the solution means something different with respect to each clue word) as an excellent kind of paradigm that may be used in the future to disentangle intuition and insight experimentally. By scrutinizing the underlying mechanisms of intuition and insight, with this theoretical contribution, we hope to launch lacking but needed experimental studies and to initiate scientific cooperation between the research fields of intuition and insight that are currently still separated from each other.

  3. New Insights into the Surgical Management of Tetralogy of Fallot: Physiological Fundamentals and Clinical Relevance.

    Science.gov (United States)

    Bove, Thierry; François, Katrien; De Wolf, Daniel

    2015-01-01

    The surgical treatment of tetralogy of Fallot can be considered as a success story in the history of congenital heart diseases. Since the early outcome is no longer the main issue, the focus moved to the late sequelae of TOF repair, i.e. the pulmonary insufficiency and the secondary adaptation of the right ventricle. This review provides recent insights into the pathophysiological alterations of the right ventricle in relation to the reconstruction of the right ventricular outflow tract after repair of tetralogy of Fallot. Its clinical relevance is documented by addressing the policy changes regarding the optimal management at the time of surgical repair as well as properly defining criteria and timing for late pulmonary valve implantation.

  4. Parallel Atomistic Simulations

    Energy Technology Data Exchange (ETDEWEB)

    HEFFELFINGER,GRANT S.

    2000-01-18

    Algorithms developed to enable the use of atomistic molecular simulation methods with parallel computers are reviewed. Methods appropriate for bonded as well as non-bonded (and charged) interactions are included. While strategies for obtaining parallel molecular simulations have been developed for the full variety of atomistic simulation methods, molecular dynamics and Monte Carlo have received the most attention. Three main types of parallel molecular dynamics simulations have been developed, the replicated data decomposition, the spatial decomposition, and the force decomposition. For Monte Carlo simulations, parallel algorithms have been developed which can be divided into two categories, those which require a modified Markov chain and those which do not. Parallel algorithms developed for other simulation methods such as Gibbs ensemble Monte Carlo, grand canonical molecular dynamics, and Monte Carlo methods for protein structure determination are also reviewed and issues such as how to measure parallel efficiency, especially in the case of parallel Monte Carlo algorithms with modified Markov chains are discussed.

  5. Multicomponent Solvated Triblock Copolymer Network Systems: Fundamental Insights and Emerging Applications

    Science.gov (United States)

    Krishnan, Arjun Sitaraman

    Block copolymers have received significant research attention in recent times due to their ability to spontaneously self-assemble into a variety of nanostructures. Thermoplastic elastomers composed of styrenic triblock copolymers are of great importance in applications such as adhesives and vibration dampening due to their shape memory, resilience and facile processing. The swelling of these polymers by adding midblock selective solvents or oligomers provides an easy route by which to modify the morphology and mechanical behavior of these systems. We first consider a ternary blend of a poly[styrene- b-(ethylene-co-butylene)-b-styrene] triblock copolymer (SEBS) and mixtures of two midblock selective co-solvents, with significantly different physical states. We use dynamic rheology to study the viscoelastic response of a wide variety of systems under oscillatory shear. Frequency spectra acquired at ambient temperature display viscoelastic behavior that shifts in the frequency domain depending on the co-solvent composition. For each copolymer concentration, all the frequency data can be shifted by time-composition superpositioning (tCS) to yield a single master-curve. tCS fails at low frequencies due to presence of endblock pullout, which is a fundamentally different relaxation process from segmental relaxation of the midblock. As an emerging technology, we examine SEBS-oil gels as dielectric elastomers. Dielectric elastomers constitute one class of electroactive polymers (EAPs), polymeric materials that respond to an electric stimulus by changing their macroscopic dimensions, thereby converting electrical energy into mechanical work. We use standard configuration of EAP devices involving stretching, or "prestraining," the elastomer film biaxially. The effect of experimental parameters such as film thickness and amount of prestrain on the (electro)mechanical properties of the material become apparent by recasting as-obtained electroactuation data into compressive

  6. Fundamental insights into the radium uptake into barite by atom probe tomography and electron microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Weber, Juliane

    2017-10-01

    , probably due to coalescing to new macropores. This was part of an Ostwald ripening process driven by the minimization of the free energy in the complete system. Furthermore, chemical analyses by Scanning TEM energy-dispersive X-ray spectroscopy (STEM-EDX) were conducted and a characteristic evolution of the Ra distribution within the solids with time was observed. After an intermediate, inhomogeneous Ra distribution within the barite, a homogeneous Ra distribution at the scale of STEM-EDX was detected. In conclusion, the Ra uptake into barite takes place in several steps: first, the Radiffuses within the aqueous phase into the open macropores where it is incorporated into the barite via a dissolution-reprecitation process. The complex internal microstructure of the barite enlarges the barite surfaces and the uptake process takes place from the inside of the barite particles. The recrystallization of barite in the presence of Ra is completely different from pure barite recrystallization as the uptake of Ra causes fundamental changes within the Ra microstructure. The presence of Ra is a thermodynamic driving force which triggers the complete barite microstructure to rebuild despite the low concentration of Ra. A possible reason for these significantly different effects could be the radiation damage that is caused by the alpha-decay of {sup 226}Ra.

  7. Fundamental insights into the radium uptake into barite by atom probe tomography and electron microscopy

    International Nuclear Information System (INIS)

    Weber, Juliane

    2017-01-01

    . This was part of an Ostwald ripening process driven by the minimization of the free energy in the complete system. Furthermore, chemical analyses by Scanning TEM energy-dispersive X-ray spectroscopy (STEM-EDX) were conducted and a characteristic evolution of the Ra distribution within the solids with time was observed. After an intermediate, inhomogeneous Ra distribution within the barite, a homogeneous Ra distribution at the scale of STEM-EDX was detected. In conclusion, the Ra uptake into barite takes place in several steps: first, the Radiffuses within the aqueous phase into the open macropores where it is incorporated into the barite via a dissolution-reprecitation process. The complex internal microstructure of the barite enlarges the barite surfaces and the uptake process takes place from the inside of the barite particles. The recrystallization of barite in the presence of Ra is completely different from pure barite recrystallization as the uptake of Ra causes fundamental changes within the Ra microstructure. The presence of Ra is a thermodynamic driving force which triggers the complete barite microstructure to rebuild despite the low concentration of Ra. A possible reason for these significantly different effects could be the radiation damage that is caused by the alpha-decay of "2"2"6Ra.

  8. Atomistic Properties of Solids

    CERN Document Server

    Sirdeshmukh, Dinker B; Subhadra, K G

    2011-01-01

    The book deals with atomistic properties of solids which are determined by the crystal structure, interatomic forces and atomic displacements influenced by the effects of temperature, stress and electric fields. The book gives equal importance to experimental details and theory. There are full chapters dedicated to the tensor nature of physical properties, mechanical properties, lattice vibrations, crystal structure determination and ferroelectricity. The other crystalline states like nano-, poly-, liquid- and quasi crystals are discussed. Several new topics like nonlinear optics and the Rietveld method are presented in the book. The book lays emphasis on the role of symmetry in crystal properties. Comprehensiveness is the strength of the book; this allows users at different levels a choice of chapters according to their requirements.

  9. Drug design: Insights from atomistic simulations

    International Nuclear Information System (INIS)

    Collu, F.; Spiga, E.; Kumar, A.; Hajjar, E.; Vargiu, A.V.; Ceccarelli, M.; Ruggerone, P.

    2009-01-01

    Computer simulations have become a widely used and powerful tool to study the behaviour of many-particle and many-interaction systems and processes such as nucleic acid dynamics, drug-DNA interactions, enzymatic processes, membrane, antibiotics. The increased reliability of computational techniques has made possible to plane a bottom-up approach in drug design, i.e. designing molecules with improved properties starting from the knowledge of the molecular mechanisms. However, the in silico techniques have to face the fact that the number of degrees of freedom involved in biological systems is very large while the time scale of several biological processes is not accessible to standard simulations. Algorithms and methods have been developed and are still under construction to bridge these gaps. Here we review the activities of our group focussed on the time-scale bottleneck and, in particular, on the use of the meta dynamics scheme that allows the investigation of rare events in reasonable computer time without reducing the accuracy of the calculation. In particular, we have devoted particular attention to the characterization at microscopic level of translocation of antibiotics through membrane pores, aiming at the identification of structural and dynamical features helpful for a rational drug design.

  10. Atomistic simulations in Si processing: Bridging the gap between atoms and experiments

    International Nuclear Information System (INIS)

    Marques, Luis A.; Pelaz, Lourdes; Lopez, Pedro; Aboy, Maria; Santos, Ivan; Barbolla, Juan

    2005-01-01

    With devices shrinking to nanometric scale, process simulation tools have to shift from continuum models to an atomistic description of the material. However, the limited sizes and time scales accessible for detailed atomistic techniques usually lead to the difficult task of relating the information obtained from simulations to experimental data. The solution consists of the use of a hierarchical simulation scheme: more fundamental techniques are employed to extract parameters and models that are then feed into less detailed simulators which allow direct comparison with experiments. This scheme will be illustrated with the modeling of the amorphization and recrystallization of Si, which has been defined as a key challenge in the last edition of the International Technology Roadmap for Semiconductors. The model is based on the bond defect or IV pair, which is used as the building block of the amorphous phase. The properties of this defect have been studied using ab initio methods and classical molecular dynamics techniques. It is shown that the recombination of this defect depends on the surrounding bond defects, which accounts for the cooperative nature of the amorphization and recrystallization processes. The implementation of this model in a kinetic Monte Carlo code allows extracting data directly comparable with experiments. This approach provides physical insight on the amorphization and recrystallization mechanisms and a tool for the optimization of solid-phase epitaxial-related processes

  11. Fundamental insight in soot oxidation over a Ag/Co3O4 catalyst by means of Environmental TEM

    DEFF Research Database (Denmark)

    Gardini, Diego; Christiansen, J. M.; Jensen, Anker Degn

    A novel Ag/Co3O4 catalyst for low-temperature soot oxidation has been studied by means of environmental TEM in order to get fundamental insight in the oxidation mechanism. Soot particles generated in diesel engines are responsible for respiratory diseases, lung cancer and affect the climate both...... on preparation method, degree of contact with the soot and temperature range. In order to fully understand the role of the single constituents and the influence of different operating conditions in the overall catalytic activity, flow reactor experiments have been coupled with in situ soot oxidation...

  12. State of the art in the insight into experimentally observed mesons and baryons predicted by current fundamental models of particle physics

    International Nuclear Information System (INIS)

    Bednar, M.; Hron, J.

    2001-01-01

    Current insight into mesons and baryons is highlighted, their classification is given, and their arrangement into multiplets is described. A brief chronological overview of discoveries of the most important mesons and baryons is presented, followed by a description of the attempts to find fundamental particles between mesons and baryons, which could be composed of other mesons and baryons (Fermi-Yang model, Sakata model, Ikea-Ohnuki-Ogawa model). The attempts ultimately led to the formulation of the quark model. The quark structure of some mesons and baryons is presented. The quark model foresees the existence of mesons and baryons that have not yet been discovered. (Z.J.)

  13. Passing waves from atomistic to continuum

    Science.gov (United States)

    Chen, Xiang; Diaz, Adrian; Xiong, Liming; McDowell, David L.; Chen, Youping

    2018-02-01

    Progress in the development of coupled atomistic-continuum methods for simulations of critical dynamic material behavior has been hampered by a spurious wave reflection problem at the atomistic-continuum interface. This problem is mainly caused by the difference in material descriptions between the atomistic and continuum models, which results in a mismatch in phonon dispersion relations. In this work, we introduce a new method based on atomistic dynamics of lattice coupled with a concurrent atomistic-continuum method to enable a full phonon representation in the continuum description. This permits the passage of short-wavelength, high-frequency phonon waves from the atomistic to continuum regions. The benchmark examples presented in this work demonstrate that the new scheme enables the passage of all allowable phonons through the atomistic-continuum interface; it also preserves the wave coherency and energy conservation after phonons transport across multiple atomistic-continuum interfaces. This work is the first step towards developing a concurrent atomistic-continuum simulation tool for non-equilibrium phonon-mediated thermal transport in materials with microstructural complexity.

  14. Fundamental changes of granular flows dynamics, deposition and erosion processes at high slope angles: insights from laboratory experiments.

    Science.gov (United States)

    Farin, Maxime; Mangeney, Anne; Roche, Olivier

    2014-05-01

    Geophysical granular flows commonly interact with their substrate in various ways depending on the mechanical properties of the underlying material. Granular substrates, resulting from deposition of earlier flows or various geological events, are often eroded by avalanches [see Hungr and Evans, 2004 for review]. The entrainment of underlying debris by the flow is suspected to affect flow dynamics because qualitative and quantitative field observations suggest that it can increase the flow velocity and deposit extent, depending on the geological setting and flow type [Sovilla et al., 2006; Iverson et al., 2011]. Direct measurement of material entrainment in nature, however, is very difficult. We conducted laboratory experiments on granular column collapse over an inclined channel with and without an erodible bed of granular material. The controlling parameters were the channel slope angle, the granular column volume and its aspect ratio (i.e. height over length), the inclination of the column with respect to the channel base, the channel width, and the thickness and compaction of the erodible bed. For slope angles below a critical value θc, between 10° and 16°, the runout distance rf is proportional to the initial column height h0 and is unaffected by the presence of an erodible bed. On steeper slopes, the flow dynamics change fundamentally since a last phase of slow propagation develops at the end of the flow front deceleration, and prolongates significantly the flow duration. This phase has similar characteristics that steady, uniform flows. The slow propagation phase lasts longer for increasing slope angle, column volume, column inclination with respect to the slope, and channel width, and for decreasing column aspect ratio. It is however independent of the maximum front velocity and, on an erodible bed, of the maximum depth of excavation within the bed. Both on rigid and erodible beds, the increase of the slow propagation phase duration has a crucial effect

  15. Elastic dipoles of point defects from atomistic simulations

    Science.gov (United States)

    Varvenne, Céline; Clouet, Emmanuel

    2017-12-01

    The interaction of point defects with an external stress field or with other structural defects is usually well described within continuum elasticity by the elastic dipole approximation. Extraction of the elastic dipoles from atomistic simulations is therefore a fundamental step to connect an atomistic description of the defect with continuum models. This can be done either by a fitting of the point-defect displacement field, by a summation of the Kanzaki forces, or by a linking equation to the residual stress. We perform here a detailed comparison of these different available methods to extract elastic dipoles, and show that they all lead to the same values when the supercell of the atomistic simulations is large enough and when the anharmonic region around the point defect is correctly handled. But, for small simulation cells compatible with ab initio calculations, only the definition through the residual stress appears tractable. The approach is illustrated by considering various point defects (vacancy, self-interstitial, and hydrogen solute atom) in zirconium, using both empirical potentials and ab initio calculations.

  16. Fundamental change of granular flows dynamics, deposition and erosion processes at sufficiently high slope angles: insights from laboratory experiments

    Science.gov (United States)

    Farin, M.; Mangeney, A.; Roche, O.

    2013-12-01

    Geophysical granular flows commonly interact with their substrate in various ways depending on the mechanical properties of the underlying material. Granular substrates, resulting from deposition of earlier flows or various geological events, are often eroded by avalanches [see Hungr and Evans, 2004 for review]. The entrainment of underlying debris by the flow is suspected to affect flow dynamics because qualitative and quantitative field observations suggest that it can increase the flow velocity and deposit extent, depending on the geological setting and flow type [Sovilla et al., 2006; Iverson et al., 2011]. Direct measurement of material entrainment in nature, however, is very difficult. We conducted laboratory experiments on granular column collapse over an inclined channel with and without an erodible bed of granular material. The controlling parameters were the channel slope angle, the granular column volume and its aspect ratio (i.e. height over length), the inclination of the column with respect to the channel base, the channel width, and the thickness and compaction of the erodible bed. For slope angles below a critical value θc, between 10° and 16°, the runout distance rf is proportional to the initial column height h0 and is unaffected by the presence of an erodible bed. On slopes greater than θc, the flow dynamics change fundamentally since a last phase of slow propagation develops at the end of the flow front deceleration, and prolongates significantly the flow duration. This phase has similar characteristics that steady, uniform flows. The slow propagation phase lasts longer for increasing column volume, column inclination with respect to the slope, and channel width, and for decreasing column aspect ratio. It is however independent of the maximum front velocity and, on an erodible bed, of the maximum depth of excavation within the bed. Both on rigid and erodible beds, the increase of the slow propagation phase duration has a crucial effect on

  17. Fundamental ecology is fundamental.

    Science.gov (United States)

    Courchamp, Franck; Dunne, Jennifer A; Le Maho, Yvon; May, Robert M; Thébaud, Christophe; Hochberg, Michael E

    2015-01-01

    The primary reasons for conducting fundamental research are satisfying curiosity, acquiring knowledge, and achieving understanding. Here we develop why we believe it is essential to promote basic ecological research, despite increased impetus for ecologists to conduct and present their research in the light of potential applications. This includes the understanding of our environment, for intellectual, economical, social, and political reasons, and as a major source of innovation. We contend that we should focus less on short-term, objective-driven research and more on creativity and exploratory analyses, quantitatively estimate the benefits of fundamental research for society, and better explain the nature and importance of fundamental ecology to students, politicians, decision makers, and the general public. Our perspective and underlying arguments should also apply to evolutionary biology and to many of the other biological and physical sciences. Copyright © 2014 The Authors. Published by Elsevier Ltd.. All rights reserved.

  18. Assessing the fracture strength of geological and related materials via an atomistically based J-integral

    Science.gov (United States)

    Jones, R. E.; Criscenti, L. J.; Rimsza, J.

    2016-12-01

    Predicting fracture initiation and propagation in low-permeability geomaterials is a critical yet un- solved problem crucial to assessing shale caprocks at carbon dioxide sequestration sites, and controlling fracturing for gas and oil extraction. Experiments indicate that chemical reactions at fluid-geomaterial interfaces play a major role in subcritical crack growth by weakening the material and altering crack nu- cleation and growth rates. Engineering the subsurface fracture environment, however, has been hindered by a lack of understanding of the mechanisms relating chemical environment to mechanical outcome, and a lack of capability directly linking atomistic insight to macroscale observables. We have developed a fundamental atomic-level understanding of the chemical-mechanical mecha- nisms that control subcritical cracks through coarse-graining data from reactive molecular simulations. Previous studies of fracture at the atomic level have typically been limited to producing stress-strain curves, quantifying either the system-level stress or energy at which fracture propagation occurs. As such, these curves are neither characteristic of nor insightful regarding fracture features local to the crack tip. In contrast, configurational forces, such as the J-integral, are specific to the crack in that they measure the energy available to move the crack and truly quantify fracture resistance. By development and use of field estimators consistent with the continuum conservation properties we are able to connect the data produced by atomistic simulation to the continuum-level theory of fracture mechanics and thus inform engineering decisions. In order to trust this connection we have performed theoretical consistency tests and validation with experimental data. Although we have targeted geomaterials, this capability can have direct impact on other unsolved technological problems such as predicting the corrosion and embrittlement of metals and ceramics. Sandia National

  19. Atomistic modeling of dropwise condensation

    Energy Technology Data Exchange (ETDEWEB)

    Sikarwar, B. S., E-mail: bssikarwar@amity.edu; Singh, P. L. [Department of Mechanical Engineering, Amity University Uttar Pradesh, Noida (India); Muralidhar, K.; Khandekar, S. [Department of Mechanical Engineering, IIT Kanpur (India)

    2016-05-23

    The basic aim of the atomistic modeling of condensation of water is to determine the size of the stable cluster and connect phenomena occurring at atomic scale to the macroscale. In this paper, a population balance model is described in terms of the rate equations to obtain the number density distribution of the resulting clusters. The residence time is taken to be large enough so that sufficient time is available for all the adatoms existing in vapor-phase to loose their latent heat and get condensed. The simulation assumes clusters of a given size to be formed from clusters of smaller sizes, but not by the disintegration of the larger clusters. The largest stable cluster size in the number density distribution is taken to be representative of the minimum drop radius formed in a dropwise condensation process. A numerical confirmation of this result against predictions based on a thermodynamic model has been obtained. Results show that the number density distribution is sensitive to the surface diffusion coefficient and the rate of vapor flux impinging on the substrate. The minimum drop radius increases with the diffusion coefficient and the impinging vapor flux; however, the dependence is weak. The minimum drop radius predicted from thermodynamic considerations matches the prediction of the cluster model, though the former does not take into account the effect of the surface properties on the nucleation phenomena. For a chemically passive surface, the diffusion coefficient and the residence time are dependent on the surface texture via the coefficient of friction. Thus, physical texturing provides a means of changing, within limits, the minimum drop radius. The study reveals that surface texturing at the scale of the minimum drop radius does not provide controllability of the macro-scale dropwise condensation at large timescales when a dynamic steady-state is reached.

  20. Atomistic simulations of bulk, surface and interfacial polymer properties

    Science.gov (United States)

    Natarajan, Upendra

    film surfaces. Toluene, hexadecane and water molecules are separately simulated to interact with SB and SBA surfaces in vacuum. The energetics of interaction are calculated atomistically and used in the atomistic equation to calculate the interfacial energy or the interaction energy. Comparisons with experimental data are not made due to the small concentrations of the molecules on the polymer surface. However, fundamental understanding of the structure of the system and the breakup of the energetics are provided by such a study.

  1. Atomistic computer simulations a practical guide

    CERN Document Server

    Brazdova, Veronika

    2013-01-01

    Many books explain the theory of atomistic computer simulations; this book teaches you how to run them This introductory ""how to"" title enables readers to understand, plan, run, and analyze their own independent atomistic simulations, and decide which method to use and which questions to ask in their research project. It is written in a clear and precise language, focusing on a thorough understanding of the concepts behind the equations and how these are used in the simulations. As a result, readers will learn how to design the computational model and which parameters o

  2. Atomistic Monte Carlo simulation of lipid membranes

    DEFF Research Database (Denmark)

    Wüstner, Daniel; Sklenar, Heinz

    2014-01-01

    Biological membranes are complex assemblies of many different molecules of which analysis demands a variety of experimental and computational approaches. In this article, we explain challenges and advantages of atomistic Monte Carlo (MC) simulation of lipid membranes. We provide an introduction...... into the various move sets that are implemented in current MC methods for efficient conformational sampling of lipids and other molecules. In the second part, we demonstrate for a concrete example, how an atomistic local-move set can be implemented for MC simulations of phospholipid monomers and bilayer patches...

  3. Atomistic simulations of contact area and conductance at nanoscale interfaces.

    Science.gov (United States)

    Hu, Xiaoli; Martini, Ashlie

    2017-11-09

    Atomistic simulations were used to study conductance across the interface between a nanoscale gold probe and a graphite surface with a step edge. Conductance on the graphite terrace was observed to increase with load and be approximately proportional to contact area calculated from the positions of atoms in the interface. The relationship between area and conductance was further explored by varying the position of the contact relative to the location of the graphite step edge. These simulations reproduced a previously-reported current dip at step edges measured experimentally and the trend was explained by changes in both contact area and the distribution of distances between atoms in the interface. The novel approach reported here provides a foundation for future studies of the fundamental relationships between conductance, load and surface topography at the atomic scale.

  4. Quantum-based Atomistic Simulation of Transition Metals

    International Nuclear Information System (INIS)

    Moriarty, J A; Benedict, L X; Glosli, J N; Hood, R Q; Orlikowski, D A; Patel, M V; Soderlind, P; Streitz, F H; Tang, M; Yang, L H

    2005-01-01

    First-principles generalized pseudopotential theory (GPT) provides a fundamental basis for transferable multi-ion interatomic potentials in d-electron transition metals within density-functional quantum mechanics. In mid-period bcc metals, where multi-ion angular forces are important to structural properties, simplified model GPT or MGPT potentials have been developed based on canonical d bands to allow analytic forms and large-scale atomistic simulations. Robust, advanced-generation MGPT potentials have now been obtained for Ta and Mo and successfully applied to a wide range of structural, thermodynamic, defect and mechanical properties at both ambient and extreme conditions of pressure and temperature. Recent algorithm improvements have also led to a more general matrix representation of MGPT beyond canonical bands allowing increased accuracy and extension to f-electron actinide metals, an order of magnitude increase in computational speed, and the current development of temperature-dependent potentials

  5. Diffusion in energy materials: Governing dynamics from atomistic modelling

    Science.gov (United States)

    Parfitt, D.; Kordatos, A.; Filippatos, P. P.; Chroneos, A.

    2017-09-01

    Understanding diffusion in energy materials is critical to optimising the performance of solid oxide fuel cells (SOFCs) and batteries both of which are of great technological interest as they offer high efficiency for cleaner energy conversion and storage. In the present review, we highlight the insights offered by atomistic modelling of the ionic diffusion mechanisms in SOFCs and batteries and how the growing predictive capability of high-throughput modelling, together with our new ability to control compositions and microstructures, will produce advanced materials that are designed rather than chosen for a given application. The first part of the review focuses on the oxygen diffusion mechanisms in cathode and electrolyte materials for SOFCs and in particular, doped ceria and perovskite-related phases with anisotropic structures. The second part focuses on disordered oxides and two-dimensional materials as these are very promising systems for battery applications.

  6. Fully Atomistic Understanding of the Electronic and Optical Properties of a Prototypical Doped Charge-Transfer Interface

    DEFF Research Database (Denmark)

    Brivio, Gian Paolo; Baby, Anu; Gruenewald, Marco

    2017-01-01

    The current study generates profound atomistic insights into doping-induced changes of the optical and electronic properties of the prototypical PTCDA/Ag(111) interface. For doping K atoms are used, as KxPTCDA/Ag(111) has the distinct advantage of forming well-defined stoichiometric phases...

  7. Atomistic Monte Carlo simulation of lipid membranes

    DEFF Research Database (Denmark)

    Wüstner, Daniel; Sklenar, Heinz

    2014-01-01

    Biological membranes are complex assemblies of many different molecules of which analysis demands a variety of experimental and computational approaches. In this article, we explain challenges and advantages of atomistic Monte Carlo (MC) simulation of lipid membranes. We provide an introduction...... of local-move MC methods in combination with molecular dynamics simulations, for example, for studying multi-component lipid membranes containing cholesterol....

  8. Atomistic and holistic understanding in physics

    International Nuclear Information System (INIS)

    Bohm, A.

    1992-01-01

    Understanding means always reduction to the simpler. In the atomistic understanding the reduction is to the simpler objects. One asks the question: what does it consist of? For instance, one asks: What does the molecule consist of? and the answer is: The molecule consists of electrons and nuclei. Or: what does the nucleus consist of? And the answer is: The nucleus consists of protons and neutrons. The parts in the atomistic understanding are the constituents. In the holistic understanding, the reduction is to the simpler functions, the simpler motions. One asks the question: What does it do? What does the molecule do? What does the nucleus do? And the answer is: The molecule rotates and oscillates. The nucleus rotates and oscillates

  9. Fundamentals of astrodynamics

    NARCIS (Netherlands)

    Wakker, K.F.

    2015-01-01

    This book deals with the motion of the center of mass of a spacecraft; this discipline is generally called astrodynamics. The book focuses on an analytical treatment of the motion of spacecraft and provides insight into the fundamentals of spacecraft orbit dynamics. A large number of topics are

  10. Atomistic simulations of dislocation processes in copper

    DEFF Research Database (Denmark)

    Vegge, T.; Jacobsen, K.W.

    2002-01-01

    We discuss atomistic simulations of dislocation processes in copper based on effective medium theory interatomic potentials. Results on screw dislocation structures and processes are reviewed with particular focus on point defect mobilities and processes involving cross slip. For example......, the stability of screw dislocation dipoles is discussed. We show that the presence of jogs will strongly influence cross slip barriers and dipole stability. We furthermore present some new results on jogged edge dislocations and edge dislocation dipoles. The jogs are found to be extended, and simulations...

  11. Atomistic Galois insertions for flow sensitive integrity

    DEFF Research Database (Denmark)

    Nielson, Flemming; Nielson, Hanne Riis

    2017-01-01

    Several program verification techniques assist in showing that software adheres to the required security policies. Such policies may be sensitive to the flow of execution and the verification may be supported by combinations of type systems and Hoare logics. However, this requires user assistance...... and to obtain full automation we shall explore the over-approximating nature of static analysis. We demonstrate that the use of atomistic Galois insertions constitutes a stable framework in which to obtain sound and fully automatic enforcement of flow sensitive integrity. The framework is illustrated...

  12. Physically representative atomistic modeling of atomic-scale friction

    Science.gov (United States)

    Dong, Yalin

    Nanotribology is a research field to study friction, adhesion, wear and lubrication occurred between two sliding interfaces at nano scale. This study is motivated by the demanding need of miniaturization mechanical components in Micro Electro Mechanical Systems (MEMS), improvement of durability in magnetic storage system, and other industrial applications. Overcoming tribological failure and finding ways to control friction at small scale have become keys to commercialize MEMS with sliding components as well as to stimulate the technological innovation associated with the development of MEMS. In addition to the industrial applications, such research is also scientifically fascinating because it opens a door to understand macroscopic friction from the most bottom atomic level, and therefore serves as a bridge between science and engineering. This thesis focuses on solid/solid atomic friction and its associated energy dissipation through theoretical analysis, atomistic simulation, transition state theory, and close collaboration with experimentalists. Reduced-order models have many advantages for its simplification and capacity to simulating long-time event. We will apply Prandtl-Tomlinson models and their extensions to interpret dry atomic-scale friction. We begin with the fundamental equations and build on them step-by-step from the simple quasistatic one-spring, one-mass model for predicting transitions between friction regimes to the two-dimensional and multi-atom models for describing the effect of contact area. Theoretical analysis, numerical implementation, and predicted physical phenomena are all discussed. In the process, we demonstrate the significant potential for this approach to yield new fundamental understanding of atomic-scale friction. Atomistic modeling can never be overemphasized in the investigation of atomic friction, in which each single atom could play a significant role, but is hard to be captured experimentally. In atomic friction, the

  13. Addressing uncertainty in atomistic machine learning

    DEFF Research Database (Denmark)

    Peterson, Andrew A.; Christensen, Rune; Khorshidi, Alireza

    2017-01-01

    Machine-learning regression has been demonstrated to precisely emulate the potential energy and forces that are output from more expensive electronic-structure calculations. However, to predict new regions of the potential energy surface, an assessment must be made of the credibility of the predi......Machine-learning regression has been demonstrated to precisely emulate the potential energy and forces that are output from more expensive electronic-structure calculations. However, to predict new regions of the potential energy surface, an assessment must be made of the credibility...... of the predictions. In this perspective, we address the types of errors that might arise in atomistic machine learning, the unique aspects of atomistic simulations that make machine-learning challenging, and highlight how uncertainty analysis can be used to assess the validity of machine-learning predictions. We...... suggest this will allow researchers to more fully use machine learning for the routine acceleration of large, high-accuracy, or extended-time simulations. In our demonstrations, we use a bootstrap ensemble of neural network-based calculators, and show that the width of the ensemble can provide an estimate...

  14. Atomistic Monte Carlo Simulation of Lipid Membranes

    Directory of Open Access Journals (Sweden)

    Daniel Wüstner

    2014-01-01

    Full Text Available Biological membranes are complex assemblies of many different molecules of which analysis demands a variety of experimental and computational approaches. In this article, we explain challenges and advantages of atomistic Monte Carlo (MC simulation of lipid membranes. We provide an introduction into the various move sets that are implemented in current MC methods for efficient conformational sampling of lipids and other molecules. In the second part, we demonstrate for a concrete example, how an atomistic local-move set can be implemented for MC simulations of phospholipid monomers and bilayer patches. We use our recently devised chain breakage/closure (CBC local move set in the bond-/torsion angle space with the constant-bond-length approximation (CBLA for the phospholipid dipalmitoylphosphatidylcholine (DPPC. We demonstrate rapid conformational equilibration for a single DPPC molecule, as assessed by calculation of molecular energies and entropies. We also show transition from a crystalline-like to a fluid DPPC bilayer by the CBC local-move MC method, as indicated by the electron density profile, head group orientation, area per lipid, and whole-lipid displacements. We discuss the potential of local-move MC methods in combination with molecular dynamics simulations, for example, for studying multi-component lipid membranes containing cholesterol.

  15. Radiology fundamentals

    CERN Document Server

    Singh, Harjit

    2011-01-01

    ""Radiology Fundamentals"" is a concise introduction to the dynamic field of radiology for medical students, non-radiology house staff, physician assistants, nurse practitioners, radiology assistants, and other allied health professionals. The goal of the book is to provide readers with general examples and brief discussions of basic radiographic principles and to serve as a curriculum guide, supplementing a radiology education and providing a solid foundation for further learning. Introductory chapters provide readers with the fundamental scientific concepts underlying the medical use of imag

  16. Critical assessment of Pt surface energy - An atomistic study

    Science.gov (United States)

    Kim, Jin-Soo; Seol, Donghyuk; Lee, Byeong-Joo

    2018-04-01

    Despite the fact that surface energy is a fundamental quantity in understanding surface structure of nanoparticle, the results of experimental measurements and theoretical calculations for the surface energy of pure Pt show a wide range of scattering. It is necessary to further ensure the surface energy of Pt to find the equilibrium shape and atomic configuration in Pt bimetallic nanoparticles accurately. In this article, we critically assess and optimize the Pt surface energy using a semi-empirical atomistic approach based on the second nearest-neighbor modified embedded-atom method interatomic potential. That is, the interatomic potential of pure Pt was adjusted in a way that the surface segregation tendency in a wide range of Pt binary alloys is reproduced in accordance with experimental information. The final optimized Pt surface energy (mJ/m2) is 2036 for (100) surface, 2106 for (110) surface, and 1502 for (111) surface. The potential can be utilized to find the equilibrium shape and atomic configuration of Pt bimetallic nanoparticles more accurately.

  17. Atomistic modelling of diffusional phase transformations with elastic strain

    International Nuclear Information System (INIS)

    Mason, D R; Rudd, R E; Sutton, A P

    2004-01-01

    Phase transformations in 2xxx series aluminium alloys (Al-Cu-Mg) are investigated with an off-lattice atomistic kinetic Monte Carlo simulation incorporating the effects of strain around misfitting atoms and vacancies. Atomic interactions are modelled by Finnis-Sinclair potentials constructed for these simulations. Vacancy diffusion is modelled by comparing the energies of trial states, where the system is partially relaxed for each trial state. No special requirements are made about the description of atomic interactions, making our approach suitable for more fundamentally based models such as tight binding if sufficient computational resources are available. Only a limited precision is required for the energy of each trial state, determined by the value of k B T. Since the change in the relaxation displacement field caused by a vacancy hop decays as 1/r 3 , it is sufficient to determine the next move by relaxing only those atoms in a sphere of finite radius centred on the moving vacancy. However, once the next move has been selected, the entire system is relaxed. Simulations of the early stages of phase separation in Al-Cu with elastic relaxation show an enhanced rate of clustering compared to those performed on the same system with a rigid lattice

  18. Fundamental Astronomy

    CERN Document Server

    Karttunen, Hannu; Oja, Heikki; Poutanen, Markku; Donner, Karl Johan

    2007-01-01

    Fundamental Astronomy gives a well-balanced and comprehensive introduction to the topics of classical and modern astronomy. While emphasizing both the astronomical concepts and the underlying physical principles, the text provides a sound basis for more profound studies in the astronomical sciences. The fifth edition of this successful undergraduate textbook has been extensively modernized and extended in the parts dealing with the Milky Way, extragalactic astronomy and cosmology as well as with extrasolar planets and the solar system (as a consequence of recent results from satellite missions and the new definition by the International Astronomical Union of planets, dwarf planets and small solar-system bodies). Furthermore a new chapter on astrobiology has been added. Long considered a standard text for physical science majors, Fundamental Astronomy is also an excellent reference and entrée for dedicated amateur astronomers.

  19. Fundamental length

    International Nuclear Information System (INIS)

    Pradhan, T.

    1975-01-01

    The concept of fundamental length was first put forward by Heisenberg from purely dimensional reasons. From a study of the observed masses of the elementary particles known at that time, it is sumrised that this length should be of the order of magnitude 1 approximately 10 -13 cm. It was Heisenberg's belief that introduction of such a fundamental length would eliminate the divergence difficulties from relativistic quantum field theory by cutting off the high energy regions of the 'proper fields'. Since the divergence difficulties arise primarily due to infinite number of degrees of freedom, one simple remedy would be the introduction of a principle that limits these degrees of freedom by removing the effectiveness of the waves with a frequency exceeding a certain limit without destroying the relativistic invariance of the theory. The principle can be stated as follows: It is in principle impossible to invent an experiment of any kind that will permit a distintion between the positions of two particles at rest, the distance between which is below a certain limit. A more elegant way of introducing fundamental length into quantum theory is through commutation relations between two position operators. In quantum field theory such as quantum electrodynamics, it can be introduced through the commutation relation between two interpolating photon fields (vector potentials). (K.B.)

  20. Dynamic aspects of dislocation motion: atomistic simulations

    International Nuclear Information System (INIS)

    Bitzek, Erik; Gumbsch, Peter

    2005-01-01

    Atomistic simulations of accelerating edge and screw dislocations were carried out to study the dynamics of dislocations in a face centered cubic metal. Using two different embedded atom potentials for nickel and a simple slab geometry, the Peierls stress, the effective mass, the line tension and the drag coefficient were determined. A dislocation intersecting an array of voids is used to study dynamic effects in dislocation-obstacle interactions. A pronounced effect caused by inertial overshooting is found. A dynamic line tension model is developed which reproduces the simulation results. The model can be used to easily estimate the magnitude of inertial effects in the interaction of dislocations with localized obstacles for different obstacle strengths, -spacings and temperatures

  1. Quantum Corrections to the 'Atomistic' MOSFET Simulations

    Science.gov (United States)

    Asenov, Asen; Slavcheva, G.; Kaya, S.; Balasubramaniam, R.

    2000-01-01

    We have introduced in a simple and efficient manner quantum mechanical corrections in our 3D 'atomistic' MOSFET simulator using the density gradient formalism. We have studied in comparison with classical simulations the effect of the quantum mechanical corrections on the simulation of random dopant induced threshold voltage fluctuations, the effect of the single charge trapping on interface states and the effect of the oxide thickness fluctuations in decanano MOSFETs with ultrathin gate oxides. The introduction of quantum corrections enhances the threshold voltage fluctuations but does not affect significantly the amplitude of the random telegraph noise associated with single carrier trapping. The importance of the quantum corrections for proper simulation of oxide thickness fluctuation effects has also been demonstrated.

  2. Scalable Atomistic Simulation Algorithms for Materials Research

    Directory of Open Access Journals (Sweden)

    Aiichiro Nakano

    2002-01-01

    Full Text Available A suite of scalable atomistic simulation programs has been developed for materials research based on space-time multiresolution algorithms. Design and analysis of parallel algorithms are presented for molecular dynamics (MD simulations and quantum-mechanical (QM calculations based on the density functional theory. Performance tests have been carried out on 1,088-processor Cray T3E and 1,280-processor IBM SP3 computers. The linear-scaling algorithms have enabled 6.44-billion-atom MD and 111,000-atom QM calculations on 1,024 SP3 processors with parallel efficiency well over 90%. production-quality programs also feature wavelet-based computational-space decomposition for adaptive load balancing, spacefilling-curve-based adaptive data compression with user-defined error bound for scalable I/O, and octree-based fast visibility culling for immersive and interactive visualization of massive simulation data.

  3. Fundamental safety principles. Safety fundamentals

    International Nuclear Information System (INIS)

    2006-01-01

    This publication states the fundamental safety objective and ten associated safety principles, and briefly describes their intent and purpose. The fundamental safety objective - to protect people and the environment from harmful effects of ionizing radiation - applies to all circumstances that give rise to radiation risks. The safety principles are applicable, as relevant, throughout the entire lifetime of all facilities and activities - existing and new - utilized for peaceful purposes, and to protective actions to reduce existing radiation risks. They provide the basis for requirements and measures for the protection of people and the environment against radiation risks and for the safety of facilities and activities that give rise to radiation risks, including, in particular, nuclear installations and uses of radiation and radioactive sources, the transport of radioactive material and the management of radioactive waste

  4. Fundamental safety principles. Safety fundamentals

    International Nuclear Information System (INIS)

    2007-01-01

    This publication states the fundamental safety objective and ten associated safety principles, and briefly describes their intent and purpose. The fundamental safety objective - to protect people and the environment from harmful effects of ionizing radiation - applies to all circumstances that give rise to radiation risks. The safety principles are applicable, as relevant, throughout the entire lifetime of all facilities and activities - existing and new - utilized for peaceful purposes, and to protective actions to reduce existing radiation risks. They provide the basis for requirements and measures for the protection of people and the environment against radiation risks and for the safety of facilities and activities that give rise to radiation risks, including, in particular, nuclear installations and uses of radiation and radioactive sources, the transport of radioactive material and the management of radioactive waste

  5. Marketing fundamentals.

    Science.gov (United States)

    Redmond, W H

    2001-01-01

    This chapter outlines current marketing practice from a managerial perspective. The role of marketing within an organization is discussed in relation to efficiency and adaptation to changing environments. Fundamental terms and concepts are presented in an applied context. The implementation of marketing plans is organized around the four P's of marketing: product (or service), promotion (including advertising), place of delivery, and pricing. These are the tools with which marketers seek to better serve their clients and form the basis for competing with other organizations. Basic concepts of strategic relationship management are outlined. Lastly, alternate viewpoints on the role of advertising in healthcare markets are examined.

  6. Fundamental Insights in Power Futures Prices

    NARCIS (Netherlands)

    M. Kilic (Mehtap)

    2013-01-01

    textabstractTransformations are prevailing phenomena in the energy market. In the 1990’s the electricity market transitioned from regulated to liberalized markets, which was initiated by the objective of the European Union to create one single European electricity market. By deregulation, ending

  7. Nanomachines fundamentals and applications

    CERN Document Server

    Wang, Joseph

    2013-01-01

    This first-hand account by one of the pioneers of nanobiotechnology brings together a wealth of valuable material in a single source. It allows fascinating insights into motion at the nanoscale, showing how the proven principles of biological nanomotors are being transferred to artificial nanodevices.As such, the author provides engineers and scientists with the fundamental knowledge surrounding the design and operation of biological and synthetic nanomotors and the latest advances in nanomachines. He addresses such topics as nanoscale propulsions, natural biomotors, molecular-scale machin

  8. Atomistic Simulation of Initiation in Hexanitrostilbene

    Science.gov (United States)

    Shan, Tzu-Ray; Wixom, Ryan; Yarrington, Cole; Thompson, Aidan

    2015-06-01

    We report on the effect of cylindrical voids on hot spot formation, growth and chemical reaction initiation in hexanitrostilbene (HNS) crystals subjected to shock. Large-scale, reactive molecular dynamics simulations are performed using the reactive force field (ReaxFF) as implemented in the LAMMPS software. The ReaxFF force field description for HNS has been validated previously by comparing the isothermal equation of state to available diamond anvil cell (DAC) measurements and density function theory (DFT) calculations and by comparing the primary dissociation pathway to ab initio calculations. Micron-scale molecular dynamics simulations of a supported shockwave propagating through the HNS crystal along the [010] orientation are performed with an impact velocity (or particle velocity) of 1.25 km/s, resulting in shockwave propagation at 4.0 km/s in the bulk material and a bulk shock pressure of ~ 11GPa. The effect of cylindrical void sizes varying from 0.02 to 0.1 μm on hot spot formation and growth rate has been studied. Interaction between multiple voids in the HNS crystal and its effect on hot spot formation will also be addressed. Results from the micron-scale atomistic simulations are compared with hydrodynamics simulations. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. DOE National Nuclear Security Administration under Contract DE-AC04-94AL85000.

  9. Dynamic characteristics of nanoindentation using atomistic simulation

    International Nuclear Information System (INIS)

    Fang, Te-Hua; Chang, Wen-Yang; Huang, Jian-Jin

    2009-01-01

    Atomistic simulations are used to investigate how the nanoindentation mechanism influences dislocation nucleation under molecular dynamic behavior on the aluminum (0 0 1) surface. The characteristics of molecular dynamics in terms of various nucleation criteria are explored, including various molecular models, a multi-step load/unload cycle, deformation mechanism of atoms, tilt angle of the indenter, and slip vectors. Simulation results show that both the plastic energy and the adhesive force increase with increasing nanoindentation depths. The maximum forces for all indentation depths decrease with increasing multi-step load/unload cycle time. Dislocation nucleation, gliding, and interaction occur along Shockley partials on (1 1 1) slip planes. The indentation force applied along the normal direction, a tilt angle of 0 o , is smaller than the force component that acts on the surface atoms. The corresponding slip vector of the atoms in the (1 1 1) plane has low-energy sessile stair-rod dislocations in the pyramid of intrinsic stacking faults.

  10. Dynamic characteristics of nanoindentation using atomistic simulation

    Energy Technology Data Exchange (ETDEWEB)

    Fang, Te-Hua, E-mail: fang.tehua@msa.hinet.net [Institute of Mechanical and Electromechanical Engineering, National Formosa University, Yunlin 632, Taiwan (China); Chang, Wen-Yang [Microsystems Technology Center, Industrial Technology Research Institute, Tainan 709, Taiwan (China); Huang, Jian-Jin [Institute of Mechanical and Electromechanical Engineering, National Formosa University, Yunlin 632, Taiwan (China)

    2009-06-15

    Atomistic simulations are used to investigate how the nanoindentation mechanism influences dislocation nucleation under molecular dynamic behavior on the aluminum (0 0 1) surface. The characteristics of molecular dynamics in terms of various nucleation criteria are explored, including various molecular models, a multi-step load/unload cycle, deformation mechanism of atoms, tilt angle of the indenter, and slip vectors. Simulation results show that both the plastic energy and the adhesive force increase with increasing nanoindentation depths. The maximum forces for all indentation depths decrease with increasing multi-step load/unload cycle time. Dislocation nucleation, gliding, and interaction occur along Shockley partials on (1 1 1) slip planes. The indentation force applied along the normal direction, a tilt angle of 0{sup o}, is smaller than the force component that acts on the surface atoms. The corresponding slip vector of the atoms in the (1 1 1) plane has low-energy sessile stair-rod dislocations in the pyramid of intrinsic stacking faults.

  11. Insights on the fundamental lithium storage behavior of all-solid-state lithium batteries containing the LiNi0.8Co0.15Al0.05O2 cathode and sulfide electrolyte

    Science.gov (United States)

    Peng, Gang; Yao, Xiayin; Wan, Hongli; Huang, Bingxin; Yin, Jingyun; Ding, Fei; Xu, Xiaoxiong

    2016-03-01

    An insightful study on the fundamental lithium storage behavior of all-solid-state lithium battery with a structure of LiNi0.8Co0.15Al0.05O2 (NCA)/Li10GeP2S12/Li-In is carried out in this work. The relationship between electrochemical performances and particle size, surface impurities and defects of the NCA positive material is systematically investigated. It is found that a ball-milling technique can decrease the particle size and remove surface impurities of the NCA cathode while also give rise to surface defects which could be recovered by a post-annealing process. The results indicate that the interfacial resistance between the NCA and Li10GeP2S12 is obviously decreased during the ball-milling followed by a post-annealing. Consequently, the discharge capacity of NCA in the NCA/Li10GeP2S12/Li-In solid-state battery is significantly enhanced, which exhibits a discharge capacity of 146 mAh g-1 at 25 °C.

  12. Temperature specification in atomistic molecular dynamics and its impact on simulation efficacy

    Science.gov (United States)

    Ocaya, R. O.; Terblans, J. J.

    2017-10-01

    Temperature is a vital thermodynamical function for physical systems. Knowledge of system temperature permits assessment of system ergodicity, entropy, system state and stability. Rapid theoretical and computational developments in the fields of condensed matter physics, chemistry, material science, molecular biology, nanotechnology and others necessitate clarity in the temperature specification. Temperature-based materials simulations, both standalone and distributed computing, are projected to grow in prominence over diverse research fields. In this article we discuss the apparent variability of temperature modeling formalisms used currently in atomistic molecular dynamics simulations, with respect to system energetics,dynamics and structural evolution. Commercial simulation programs, which by nature are heuristic, do not openly discuss this fundamental question. We address temperature specification in the context of atomistic molecular dynamics. We define a thermostat at 400K relative to a heat bath at 300K firstly using a modified ab-initio Newtonian method, and secondly using a Monte-Carlo method. The thermostatic vacancy formation and cohesion energies, equilibrium lattice constant for FCC copper is then calculated. Finally we compare and contrast the results.

  13. Multi-scale modelling of ions in solution: from atomistic descriptions to chemical engineering

    International Nuclear Information System (INIS)

    Molina, J.J.

    2011-01-01

    Ions in solution play a fundamental role in many physical, chemical, and biological processes. The PUREX process used in the nuclear industry to the treatment of spent nuclear fuels is considered as an example. For industrial applications these systems are usually described using simple analytical models which are fitted to reproduce the available experimental data. In this work, we propose a multi-scale coarse graining procedure to derive such models from atomistic descriptions. First, parameters for classical force-fields of ions in solution are extracted from ab-initio calculations. Effective (McMillan-Mayer) ion-ion potentials are then derived from radial distribution functions measured in classical molecular dynamics simulations, allowing us to define an implicit solvent model of electrolytes. Finally, perturbation calculations are performed to define the best possible representation for these systems, in terms of charged hard-sphere models. Our final model is analytical and contains no free 'fitting' parameters. It shows good agreement with the exact results obtained from Monte-Carlo simulations for the thermodynamic and structural properties. Development of a similar model for the electrolyte viscosity, from information derived from atomistic descriptions, is also introduced. (author)

  14. An object oriented Python interface for atomistic simulations

    Science.gov (United States)

    Hynninen, T.; Himanen, L.; Parkkinen, V.; Musso, T.; Corander, J.; Foster, A. S.

    2016-01-01

    Programmable simulation environments allow one to monitor and control calculations efficiently and automatically before, during, and after runtime. Environments directly accessible in a programming environment can be interfaced with powerful external analysis tools and extensions to enhance the functionality of the core program, and by incorporating a flexible object based structure, the environments make building and analysing computational setups intuitive. In this work, we present a classical atomistic force field with an interface written in Python language. The program is an extension for an existing object based atomistic simulation environment.

  15. Making physics more fundamental

    Energy Technology Data Exchange (ETDEWEB)

    Anon.

    1988-07-15

    The stellar death throes of supernovae have been seen and admired since time immemorial. However last year's was the first to come under the combined scrutiny of space-borne radiation detectors and underground neutrino monitors as well as terrestrial optical telescopes and even gravity wave antennae. The remarkable results underline the power of modern physics to explain and interrelate processes in the furthest reaches of the cosmos and the deep interior of nuclear particles. In recent years this common ground between 'Big Bang' cosmology and particle physics has been regularly trodden and retrodden in the light of fresh new insights and new experimental results, and thinking has steadily converged. In 1983, the first Symposium on Astronomy, Cosmology and Fundamental Physics, organized by CERN and the European Southern Observatory (ESO), was full of optimism, with new ideas ('inflation') to explain how the relatively small variations in the structure of the Universe could have arisen through the quantum structure of the initial cataclysm.

  16. Definition and detection of contact in atomistic simulations

    NARCIS (Netherlands)

    Solhjoo, Soheil; Vakis, Antonis I.

    2015-01-01

    In atomistic simulations, contact depends on the accurate detection of contacting atoms as well as their contact area. While it is common to define contact between atoms based on the so-called ‘contact distance’ where the interatomic potential energy reaches its minimum, this discounts, for example,

  17. Definition and detection of contact in atomistic simulations

    NARCIS (Netherlands)

    Solhjoo, Soheil; Vakis, Antonis I.

    In atomistic simulations, contact depends on the accurate detection of contacting atoms as well as their contact area. While it is common to define contact between atoms based on the so-called ‘contact distance’ where the interatomic potential energy reaches its minimum, this discounts, for example,

  18. Atomistic simulations of Mg-Cu metallic glasses: Mechanical properties

    DEFF Research Database (Denmark)

    Bailey, Nicholas; Schiøtz, Jakob; Jacobsen, Karsten Wedel

    2004-01-01

    The atomistic mechanisms of plastic deformation in amorphous metals are far from being understood. We have derived potential parameters for molecular dynamics simulations of Mg-Cu amorphous alloys using the Effective Medium Theory. We have simulated the formation of alloys by cooling from the melt...

  19. Fundamentals of precision medicine

    Science.gov (United States)

    Divaris, Kimon

    2018-01-01

    Imagine a world where clinicians make accurate diagnoses and provide targeted therapies to their patients according to well-defined, biologically-informed disease subtypes, accounting for individual differences in genetic make-up, behaviors, cultures, lifestyles and the environment. This is not as utopic as it may seem. Relatively recent advances in science and technology have led to an explosion of new information on what underlies health and what constitutes disease. These novel insights emanate from studies of the human genome and microbiome, their associated transcriptomes, proteomes and metabolomes, as well as epigenomics and exposomics—such ‘omics data can now be generated at unprecedented depth and scale, and at rapidly decreasing cost. Making sense and integrating these fundamental information domains to transform health care and improve health remains a challenge—an ambitious, laudable and high-yield goal. Precision dentistry is no longer a distant vision; it is becoming part of the rapidly evolving present. Insights from studies of the human genome and microbiome, their associated transcriptomes, proteomes and metabolomes, and epigenomics and exposomics have reached an unprecedented depth and scale. Much more needs to be done, however, for the realization of precision medicine in the oral health domain. PMID:29227115

  20. Fundamental physics in particle traps

    International Nuclear Information System (INIS)

    Quint, Wolfgang; Vogel, Manuel

    2014-01-01

    The individual topics are covered by leading experts in the respective fields of research. Provides readers with present theory and experiments in this field. A useful reference for researchers. This volume provides detailed insight into the field of precision spectroscopy and fundamental physics with particles confined in traps. It comprises experiments with electrons and positrons, protons and antiprotons, antimatter and highly charged ions, together with corresponding theoretical background. Such investigations represent stringent tests of quantum electrodynamics and the Standard model, antiparticle and antimatter research, test of fundamental symmetries, constants, and their possible variations with time and space. They are key to various aspects within metrology such as mass measurements and time standards, as well as promising to further developments in quantum information processing. The reader obtains a valuable source of information suited for beginners and experts with an interest in fundamental studies using particle traps.

  1. Adhesive contact: from atomistic model to continuum model

    International Nuclear Information System (INIS)

    Fan Kang-Qi; Jia Jian-Yuan; Zhu Ying-Min; Zhang Xiu-Yan

    2011-01-01

    Two types of Lennard-Jones potential are widely used in modeling adhesive contacts. However, the relationships between the parameters of the two types of Lennard-Jones potential are not well defined. This paper employs a self-consistent method to derive the Lennard-Jones surface force law from the interatomic Lennard-Jones potential with emphasis on the relationships between the parameters. The effect of using correct parameters in the adhesion models is demonstrated in single sphere-flat contact via continuum models and an atomistic model. Furthermore, the adhesion hysteresis behaviour is investigated, and the S-shaped force-distance relation is revealed by the atomistic model. It shows that the adhesion hysteresis loop is generated by the jump-to-contact and jump-off-contact, which are illustrated by the S-shaped force-distance curve. (atomic and molecular physics)

  2. Atomistic modeling of carbon Cottrell atmospheres in bcc iron

    Science.gov (United States)

    Veiga, R. G. A.; Perez, M.; Becquart, C. S.; Domain, C.

    2013-01-01

    Atomistic simulations with an EAM interatomic potential were used to evaluate carbon-dislocation binding energies in bcc iron. These binding energies were then used to calculate the occupation probability of interstitial sites in the vicinity of an edge and a screw dislocation. The saturation concentration due to carbon-carbon interactions was also estimated by atomistic simulations in the dislocation core and taken as an upper limit for carbon concentration in a Cottrell atmosphere. We obtained a maximum concentration of 10 ± 1 at.% C at T = 0 K within a radius of 1 nm from the dislocation lines. The spatial carbon distributions around the line defects revealed that the Cottrell atmosphere associated with an edge dislocation is denser than that around a screw dislocation, in contrast with the predictions of the classical model of Cochardt and colleagues. Moreover, the present Cottrell atmosphere model is in reasonable quantitative accord with the three-dimensional atom probe data available in the literature.

  3. An atomistic methodology of energy release rate for graphene at nanoscale

    International Nuclear Information System (INIS)

    Zhang, Zhen; Lee, James D.; Wang, Xianqiao

    2014-01-01

    Graphene is a single layer of carbon atoms packed into a honeycomb architecture, serving as a fundamental building block for electric devices. Understanding the fracture mechanism of graphene under various conditions is crucial for tailoring the electrical and mechanical properties of graphene-based devices at atomic scale. Although most of the fracture mechanics concepts, such as stress intensity factors, are not applicable in molecular dynamics simulation, energy release rate still remains to be a feasible and crucial physical quantity to characterize the fracture mechanical property of materials at nanoscale. This work introduces an atomistic simulation methodology, based on the energy release rate, as a tool to unveil the fracture mechanism of graphene at nanoscale. This methodology can be easily extended to any atomistic material system. We have investigated both opening mode and mixed mode at different temperatures. Simulation results show that the critical energy release rate of graphene is independent of initial crack length at low temperature. Graphene with inclined pre-crack possesses higher fracture strength and fracture deformation but smaller critical energy release rate compared with the graphene with vertical pre-crack. Owing to its anisotropy, graphene with armchair chirality always has greater critical energy release rate than graphene with zigzag chirality. The increase of temperature leads to the reduction of fracture strength, fracture deformation, and the critical energy release rate of graphene. Also, higher temperature brings higher randomness of energy release rate of graphene under a variety of predefined crack lengths. The energy release rate is independent of the strain rate as long as the strain rate is small enough

  4. Simulational nanoengineering: Molecular dynamics implementation of an atomistic Stirling engine.

    Science.gov (United States)

    Rapaport, D C

    2009-04-01

    A nanoscale-sized Stirling engine with an atomistic working fluid has been modeled using molecular dynamics simulation. The design includes heat exchangers based on thermostats, pistons attached to a flywheel under load, and a regenerator. Key aspects of the behavior, including the time-dependent flows, are described. The model is shown to be capable of stable operation while producing net work at a moderate level of efficiency.

  5. Dislocation climb models from atomistic scheme to dislocation dynamics

    OpenAIRE

    Niu, Xiaohua; Luo, Tao; Lu, Jianfeng; Xiang, Yang

    2016-01-01

    We develop a mesoscopic dislocation dynamics model for vacancy-assisted dislocation climb by upscalings from a stochastic model on the atomistic scale. Our models incorporate microscopic mechanisms of (i) bulk diffusion of vacancies, (ii) vacancy exchange dynamics between bulk and dislocation core, (iii) vacancy pipe diffusion along the dislocation core, and (iv) vacancy attachment-detachment kinetics at jogs leading to the motion of jogs. Our mesoscopic model consists of the vacancy bulk dif...

  6. Redox reactions with empirical potentials: Atomistic battery discharge simulations

    OpenAIRE

    Dapp, Wolf B.; Müser, Martin H.

    2013-01-01

    Batteries are pivotal components in overcoming some of today's greatest technological challenges. Yet to date there is no self-consistent atomistic description of a complete battery. We take first steps toward modeling of a battery as a whole microscopically. Our focus lies on phenomena occurring at the electrode-electrolyte interface which are not easily studied with other methods. We use the redox split-charge equilibration (redoxSQE) method that assigns a discrete ionization state to each ...

  7. AACSD: An atomistic analyzer for crystal structure and defects

    Science.gov (United States)

    Liu, Z. R.; Zhang, R. F.

    2018-01-01

    We have developed an efficient command-line program named AACSD (Atomistic Analyzer for Crystal Structure and Defects) for the post-analysis of atomic configurations generated by various atomistic simulation codes. The program has implemented not only the traditional filter methods like the excess potential energy (EPE), the centrosymmetry parameter (CSP), the common neighbor analysis (CNA), the common neighborhood parameter (CNP), the bond angle analysis (BAA), and the neighbor distance analysis (NDA), but also the newly developed ones including the modified centrosymmetry parameter (m-CSP), the orientation imaging map (OIM) and the local crystallographic orientation (LCO). The newly proposed OIM and LCO methods have been extended for all three crystal structures including face centered cubic, body centered cubic and hexagonal close packed. More specially, AACSD can be easily used for the atomistic analysis of metallic nanocomposite with each phase to be analyzed independently, which provides a unique pathway to capture their dynamic evolution of various defects on the fly. In this paper, we provide not only a throughout overview on various theoretical methods and their implementation into AACSD program, but some critical evaluations, specific testing and applications, demonstrating the capability of the program on each functionality.

  8. The scientific and cultural role of atomistic

    International Nuclear Information System (INIS)

    Sosnowski, R.

    2005-01-01

    The development of the idea that atoms are the building blocks of matter is presented. This hypothesis began in the Ancient Greece and, independently, in the Ancient India. Arguments are presented that the fact that the atomic theory started in these two regions and not e.g. in Egypt, China or by the Mayas can be linked to their writing. In both Greece and India the alphabet contained letters and not pictograms as used in the three other cultures. The role of Islamic scholars in preserving the knowledge of the ancient atomic theories is presented. In the Middle Ages a significant part of the Greek philosophic treatises have been firstly learned via the Arab translations. It is shown that the atomic concept has not been developed in the Middle Ages. This was because the church found it to be in a disagreement with the Holy Scripture. The start of the modern scientific atomic theory is presented and the role of the established quantitative laws of chemical reactions is discussed. Arguments are presented that the atoms discovered in the nineteenth century did not have the qualities of the atoms proposed by the Ancient Greek philosophers. Contrary to the atoms proposed by the Greeks the former can be decomposed into more fundamental parts. The discussion of the possibility that quarks, leptons and quanta of interactions fields meet the above qualities is presented. (author)

  9. Ash'arite's atomistic conception of the physical world: A restatement

    Energy Technology Data Exchange (ETDEWEB)

    Pozi, Firdaus; Othman, Mohd Yusof [School of Applied Physics, Faculty of Science and Technology, Universiti Kebangsaan Malaysia, 43600, Bangi, Selangor Darul Ehsan, Malaysia and Institute of Islam Hadhari, Universiti Kebangsaan Malaysia, 43600, Bangi, Selangor Darul Ehsan (Malaysia); Mohamed, Faizal [School of Applied Physics, Faculty of Science and Technology, Universiti Kebangsaan Malaysia, 43600, Bangi, Selangor Darul Ehsan (Malaysia)

    2013-11-27

    Atomism plays an important role in the history of human thought. It can be traced back from Democritus atomos in the 500 BC to particle physics and quantum theory in the 21{sup st} century. However, as it being rejected and developed in the course of history of science, it still brings the fundamental question that perplexes physicists. It gives the views that the world is eternal; that the laws of nature is immutable and eternal therefore all phenomena can be determined through the laws and that there is no reality behind the quantum world. In this paper, we shall briefly describe all these three views on the nature of the physical world or universe and this include on the nature of matter. Then, we shall explain our stand on those conceptions based on the Ash'arites atomistic conception of the physical world. We hope this paper can shed a light on several fundamental issues in the conception of the universe and gives the proper response to them.

  10. Ash'arite's atomistic conception of the physical world: A restatement

    International Nuclear Information System (INIS)

    Pozi, Firdaus; Othman, Mohd Yusof; Mohamed, Faizal

    2013-01-01

    Atomism plays an important role in the history of human thought. It can be traced back from Democritus atomos in the 500 BC to particle physics and quantum theory in the 21 st century. However, as it being rejected and developed in the course of history of science, it still brings the fundamental question that perplexes physicists. It gives the views that the world is eternal; that the laws of nature is immutable and eternal therefore all phenomena can be determined through the laws and that there is no reality behind the quantum world. In this paper, we shall briefly describe all these three views on the nature of the physical world or universe and this include on the nature of matter. Then, we shall explain our stand on those conceptions based on the Ash'arites atomistic conception of the physical world. We hope this paper can shed a light on several fundamental issues in the conception of the universe and gives the proper response to them

  11. Making physics more fundamental

    International Nuclear Information System (INIS)

    Anon.

    1988-01-01

    The stellar death throes of supernovae have been seen and admired since time immemorial. However last year's was the first to come under the combined scrutiny of space-borne radiation detectors and underground neutrino monitors as well as terrestrial optical telescopes and even gravity wave antennae. The remarkable results underline the power of modern physics to explain and interrelate processes in the furthest reaches of the cosmos and the deep interior of nuclear particles. In recent years this common ground between 'Big Bang' cosmology and particle physics has been regularly trodden and retrodden in the light of fresh new insights and new experimental results, and thinking has steadily converged. In 1983, the first Symposium on Astronomy, Cosmology and Fundamental Physics, organized by CERN and the European Southern Observatory (ESO), was full of optimism, with new ideas ('inflation') to explain how the relatively small variations in the structure of the Universe could have arisen through the quantum structure of the initial cataclysm

  12. Atomistic modelling of scattering data in the Collaborative Computational Project for Small Angle Scattering (CCP-SAS).

    Science.gov (United States)

    Perkins, Stephen J; Wright, David W; Zhang, Hailiang; Brookes, Emre H; Chen, Jianhan; Irving, Thomas C; Krueger, Susan; Barlow, David J; Edler, Karen J; Scott, David J; Terrill, Nicholas J; King, Stephen M; Butler, Paul D; Curtis, Joseph E

    2016-12-01

    The capabilities of current computer simulations provide a unique opportunity to model small-angle scattering (SAS) data at the atomistic level, and to include other structural constraints ranging from molecular and atomistic energetics to crystallography, electron microscopy and NMR. This extends the capabilities of solution scattering and provides deeper insights into the physics and chemistry of the systems studied. Realizing this potential, however, requires integrating the experimental data with a new generation of modelling software. To achieve this, the CCP-SAS collaboration (http://www.ccpsas.org/) is developing open-source, high-throughput and user-friendly software for the atomistic and coarse-grained molecular modelling of scattering data. Robust state-of-the-art molecular simulation engines and molecular dynamics and Monte Carlo force fields provide constraints to the solution structure inferred from the small-angle scattering data, which incorporates the known physical chemistry of the system. The implementation of this software suite involves a tiered approach in which GenApp provides the deployment infrastructure for running applications on both standard and high-performance computing hardware, and SASSIE provides a workflow framework into which modules can be plugged to prepare structures, carry out simulations, calculate theoretical scattering data and compare results with experimental data. GenApp produces the accessible web-based front end termed SASSIE-web , and GenApp and SASSIE also make community SAS codes available. Applications are illustrated by case studies: (i) inter-domain flexibility in two- to six-domain proteins as exemplified by HIV-1 Gag, MASP and ubiquitin; (ii) the hinge conformation in human IgG2 and IgA1 antibodies; (iii) the complex formed between a hexameric protein Hfq and mRNA; and (iv) synthetic 'bottlebrush' polymers.

  13. Theoretical modeling of zircon's crystal morphology according to data of atomistic calculations

    Science.gov (United States)

    Gromalova, Natalia; Nikishaeva, Nadezhda; Eremin, Nikolay

    2017-04-01

    Zircon is an essential mineral that is used in the U-Pb dating. Moreover, zircon is highly resistant to radioactive exposure. It is of great interest in solving both fundamental and applied problems associated with the isolation of high-level radioactive waste. There is significant progress in forecasting of the most energetically favorable crystal structures at the present time. Unfortunately, the theoretical forecast of crystal morphology at high technological level is under-explored nowadays, though the estimation of crystal equilibrium habit is extremely important in studying the physical and chemical properties of new materials. For the first time, the thesis about relation of the equilibrium shape of a crystal with its crystal structure was put forward in the works by O.Brave. According to it, the idealized habit is determined in the simplest case by a correspondence with the reticular densities Rhkl of individual faces. This approach, along with all subsequent corrections, does not take into account the nature of atoms and the specific features of the chemical bond in crystals. The atomistic calculations of crystal surfaces are commonly performed using the energetic characteristics of faces, namely, the surface energy (Esurf), which is a measure of the thermodynamic stability of the crystal face. The stable crystal faces are characterized by small positive values of Esurf. As we know from our previous research (Gromalova et al.,2015) one of the constitutive factors affecting the value of the surface energy in calculations is a choice of potentials model. In this regard, we studied several sets of parameters of atomistic interatomic potentials optimized previously. As the first test model («Zircon 1») were used sets of interatomic potentials of interaction Zr-O, Si-O and O-O in the form of Buckingham potentials. To improve playback properties of zircon additionally used Morse potential for a couple of Zr-Si, as well as the three-particle angular harmonic

  14. Atomistically informed solute drag in Al–Mg

    International Nuclear Information System (INIS)

    Zhang, F; Curtin, W A

    2008-01-01

    Solute drag in solute-strengthened alloys, caused by diffusion of solute atoms around moving dislocations, controls the stress at deformation rates and temperatures useful for plastic forming processes. In the technologically important Al–Mg alloys, the solute drag stresses predicted by classical theories are much larger than experiments, which is resolved in general by eliminating the singularity of the dislocation core via Peierls–Nabarro-type models. Here, the drag stress versus dislocation velocity is computed numerically using a realistic dislocation core structure obtained from an atomistic model to investigate the role of the core and obtain quantitative stresses for comparison with experiment. The model solves a discrete diffusion equation in a reference frame moving with the dislocation, with input solute enthalpies and diffusion activation barriers in the core computed by or estimated from atomistic studies. At low dislocation velocities, the solute drag stress is controlled by bulk solute diffusion because the core diffusion occurs too quickly. In this regime, the drag stress can be obtained using a Peierls–Nabarro model with a core spreading parameter tuned to best match the atomistic models. At intermediate velocities, both bulk and core diffusion can contribute to the drag, leading to a complex stress–velocity relationship showing two peaks in stress. At high velocities, the drag stress is controlled solely by diffusion within and across the core. Like the continuum models, the drag stress is nearly linear in solute concentration. The Orowan relationship is used to connect dislocation velocity to deformation strain rate. Accounting for the dependence of mobile dislocation density on stress, the simulations are in good agreement with experiments on Al–Mg alloys over a range of concentrations and temperatures

  15. Queueing networks a fundamental approach

    CERN Document Server

    Dijk, Nico

    2011-01-01

    This handbook aims to highlight fundamental, methodological and computational aspects of networks of queues to provide insights and to unify results that can be applied in a more general manner.  The handbook is organized into five parts: Part 1 considers exact analytical results such as of product form type. Topics include characterization of product forms by physical balance concepts and simple traffic flow equations, classes of service and queue disciplines that allow a product form, a unified description of product forms for discrete time queueing networks, insights for insensitivity, and aggregation and decomposition results that allow subnetworks to be aggregated into single nodes to reduce computational burden. Part 2 looks at monotonicity and comparison results such as for computational simplification by either of two approaches: stochastic monotonicity and ordering results based on the ordering of the proces generators, and comparison results and explicit error bounds based on an underlying Markov r...

  16. Atomistic approach for modeling metal-semiconductor interfaces

    DEFF Research Database (Denmark)

    Stradi, Daniele; Martinez, Umberto; Blom, Anders

    2016-01-01

    realistic metal-semiconductor interfaces and allows for a direct comparison between theory and experiments via the I–V curve. In particular, it will be demonstrated how doping — and bias — modifies the Schottky barrier, and how finite size models (the slab approach) are unable to describe these interfaces......We present a general framework for simulating interfaces using an atomistic approach based on density functional theory and non-equilibrium Green's functions. The method includes all the relevant ingredients, such as doping and an accurate value of the semiconductor band gap, required to model...

  17. Exchange Rates and Fundamentals.

    Science.gov (United States)

    Engel, Charles; West, Kenneth D.

    2005-01-01

    We show analytically that in a rational expectations present-value model, an asset price manifests near-random walk behavior if fundamentals are I (1) and the factor for discounting future fundamentals is near one. We argue that this result helps explain the well-known puzzle that fundamental variables such as relative money supplies, outputs,…

  18. Atomistic Modeling of Corrosion Events at the Interface between a Metal and Its Environment

    Directory of Open Access Journals (Sweden)

    Christopher D. Taylor

    2012-01-01

    Full Text Available Atomistic simulation is a powerful tool for probing the structure and properties of materials and the nature of chemical reactions. Corrosion is a complex process that involves chemical reactions occurring at the interface between a material and its environment and is, therefore, highly suited to study by atomistic modeling techniques. In this paper, the complex nature of corrosion processes and mechanisms is briefly reviewed. Various atomistic methods for exploring corrosion mechanisms are then described, and recent applications in the literature surveyed. Several instances of the application of atomistic modeling to corrosion science are then reviewed in detail, including studies of the metal-water interface, the reaction of water on electrified metallic interfaces, the dissolution of metal atoms from metallic surfaces, and the role of competitive adsorption in controlling the chemical nature and structure of a metallic surface. Some perspectives are then given concerning the future of atomistic modeling in the field of corrosion science.

  19. Free-energy landscape of protein oligomerization from atomistic simulations

    Science.gov (United States)

    Barducci, Alessandro; Bonomi, Massimiliano; Prakash, Meher K.; Parrinello, Michele

    2013-01-01

    In the realm of protein–protein interactions, the assembly process of homooligomers plays a fundamental role because the majority of proteins fall into this category. A comprehensive understanding of this multistep process requires the characterization of the driving molecular interactions and the transient intermediate species. The latter are often short-lived and thus remain elusive to most experimental investigations. Molecular simulations provide a unique tool to shed light onto these complex processes complementing experimental data. Here we combine advanced sampling techniques, such as metadynamics and parallel tempering, to characterize the oligomerization landscape of fibritin foldon domain. This system is an evolutionarily optimized trimerization motif that represents an ideal model for experimental and computational mechanistic studies. Our results are fully consistent with previous experimental nuclear magnetic resonance and kinetic data, but they provide a unique insight into fibritin foldon assembly. In particular, our simulations unveil the role of nonspecific interactions and suggest that an interplay between thermodynamic bias toward native structure and residual conformational disorder may provide a kinetic advantage. PMID:24248370

  20. 3d visualization of atomistic simulations on every desktop

    Science.gov (United States)

    Peled, Dan; Silverman, Amihai; Adler, Joan

    2013-08-01

    Once upon a time, after making simulations, one had to go to a visualization center with fancy SGI machines to run a GL visualization and make a movie. More recently, OpenGL and its mesa clone have let us create 3D on simple desktops (or laptops), whether or not a Z-buffer card is present. Today, 3D a la Avatar is a commodity technique, presented in cinemas and sold for home TV. However, only a few special research centers have systems large enough for entire classes to view 3D, or special immersive facilities like visualization CAVEs or walls, and not everyone finds 3D immersion easy to view. For maximum physics with minimum effort a 3D system must come to each researcher and student. So how do we create 3D visualization cheaply on every desktop for atomistic simulations? After several months of attempts to select commodity equipment for a whole room system, we selected an approach that goes back a long time, even predating GL. The old concept of anaglyphic stereo relies on two images, slightly displaced, and viewed through colored glasses, or two squares of cellophane from a regular screen/projector or poster. We have added this capability to our AViz atomistic visualization code in its new, 6.1 version, which is RedHat, CentOS and Ubuntu compatible. Examples using data from our own research and that of other groups will be given.

  1. Atomistic simulations of surfactant adsorption kinetics at interfaces

    Science.gov (United States)

    Iskrenova, Eugeniya; Patnaik, Soumya

    2014-03-01

    Heat transfer control and enhancement is an important and challenging problem in a variety of industrial and technological applications including aircraft thermal management. The role of additives in nucleate boiling and phase change in general has long been recognized and studied experimentally and modeled theoretically but in-depth description and atomistic understanding of the multiscale processes involved are still needed for better prediction and control of the heat transfer efficiency. Surfactant additives have been experimentally observed to either enhance or inhibit the boiling heat transfer depending on the surfactant concentration and chemistry and, on a molecular level, their addition leads to dynamic surface tension and changes in interfacial and transfer properties, thus contributing to the complexity of the problem. We present our atomistic modeling study of the interfacial adsorption kinetics of aqueous surfactant (sodium dodecyl sulfate) systems at a range of concentrations at room and boiling temperatures. Classical molecular dynamics and Umbrella Sampling simulations were used to study the surfactant transport properties and estimate the adsorption and desorption rates at liquid-vacuum and liquid-solid interfaces. The authors gratefully acknowledge funding from AFOSR Thermal Science Program and the Air Force Research Laboratory DoD Supercomputing Resource Center for computing time and resources.

  2. Atomistic simulations of graphite etching at realistic time scales.

    Science.gov (United States)

    Aussems, D U B; Bal, K M; Morgan, T W; van de Sanden, M C M; Neyts, E C

    2017-10-01

    Hydrogen-graphite interactions are relevant to a wide variety of applications, ranging from astrophysics to fusion devices and nano-electronics. In order to shed light on these interactions, atomistic simulation using Molecular Dynamics (MD) has been shown to be an invaluable tool. It suffers, however, from severe time-scale limitations. In this work we apply the recently developed Collective Variable-Driven Hyperdynamics (CVHD) method to hydrogen etching of graphite for varying inter-impact times up to a realistic value of 1 ms, which corresponds to a flux of ∼10 20 m -2 s -1 . The results show that the erosion yield, hydrogen surface coverage and species distribution are significantly affected by the time between impacts. This can be explained by the higher probability of C-C bond breaking due to the prolonged exposure to thermal stress and the subsequent transition from ion- to thermal-induced etching. This latter regime of thermal-induced etching - chemical erosion - is here accessed for the first time using atomistic simulations. In conclusion, this study demonstrates that accounting for long time-scales significantly affects ion bombardment simulations and should not be neglected in a wide range of conditions, in contrast to what is typically assumed.

  3. 3d visualization of atomistic simulations on every desktop

    International Nuclear Information System (INIS)

    Peled, Dan; Silverman, Amihai; Adler, Joan

    2013-01-01

    Once upon a time, after making simulations, one had to go to a visualization center with fancy SGI machines to run a GL visualization and make a movie. More recently, OpenGL and its mesa clone have let us create 3D on simple desktops (or laptops), whether or not a Z-buffer card is present. Today, 3D a la Avatar is a commodity technique, presented in cinemas and sold for home TV. However, only a few special research centers have systems large enough for entire classes to view 3D, or special immersive facilities like visualization CAVEs or walls, and not everyone finds 3D immersion easy to view. For maximum physics with minimum effort a 3D system must come to each researcher and student. So how do we create 3D visualization cheaply on every desktop for atomistic simulations? After several months of attempts to select commodity equipment for a whole room system, we selected an approach that goes back a long time, even predating GL. The old concept of anaglyphic stereo relies on two images, slightly displaced, and viewed through colored glasses, or two squares of cellophane from a regular screen/projector or poster. We have added this capability to our AViz atomistic visualization code in its new, 6.1 version, which is RedHat, CentOS and Ubuntu compatible. Examples using data from our own research and that of other groups will be given

  4. Adaptive resolution simulation of an atomistic protein in MARTINI water

    International Nuclear Information System (INIS)

    Zavadlav, Julija; Melo, Manuel Nuno; Marrink, Siewert J.; Praprotnik, Matej

    2014-01-01

    We present an adaptive resolution simulation of protein G in multiscale water. We couple atomistic water around the protein with mesoscopic water, where four water molecules are represented with one coarse-grained bead, farther away. We circumvent the difficulties that arise from coupling to the coarse-grained model via a 4-to-1 molecule coarse-grain mapping by using bundled water models, i.e., we restrict the relative movement of water molecules that are mapped to the same coarse-grained bead employing harmonic springs. The water molecules change their resolution from four molecules to one coarse-grained particle and vice versa adaptively on-the-fly. Having performed 15 ns long molecular dynamics simulations, we observe within our error bars no differences between structural (e.g., root-mean-squared deviation and fluctuations of backbone atoms, radius of gyration, the stability of native contacts and secondary structure, and the solvent accessible surface area) and dynamical properties of the protein in the adaptive resolution approach compared to the fully atomistically solvated model. Our multiscale model is compatible with the widely used MARTINI force field and will therefore significantly enhance the scope of biomolecular simulations

  5. Hierarchical Approach to 'Atomistic' 3-D MOSFET Simulation

    Science.gov (United States)

    Asenov, Asen; Brown, Andrew R.; Davies, John H.; Saini, Subhash

    1999-01-01

    We present a hierarchical approach to the 'atomistic' simulation of aggressively scaled sub-0.1 micron MOSFET's. These devices are so small that their characteristics depend on the precise location of dopant atoms within them, not just on their average density. A full-scale three-dimensional drift-diffusion atomistic simulation approach is first described and used to verify more economical, but restricted, options. To reduce processor time and memory requirements at high drain voltage, we have developed a self-consistent option based on a solution of the current continuity equation restricted to a thin slab of the channel. This is coupled to the solution of the Poisson equation in the whole simulation domain in the Gummel iteration cycles. The accuracy of this approach is investigated in comparison to the full self-consistent solution. At low drain voltage, a single solution of the nonlinear Poisson equation is sufficient to extract the current with satisfactory accuracy. In this case, the current is calculated by solving the current continuity equation in a drift approximation only, also in a thin slab containing the MOSFET channel. The regions of applicability for the different components of this hierarchical approach are illustrated in example simulations covering the random dopant-induced threshold voltage fluctuations, threshold voltage lowering, threshold voltage asymmetry, and drain current fluctuations.

  6. Atomistically-informed dislocation dynamics in FCC crystals

    International Nuclear Information System (INIS)

    Martinez, E.; Marian, J.; Arsenlis, A.; Victoria, M.; Martinez, E.; Victoria, M.; Perlado, J.M.

    2008-01-01

    Full text of publication follows. We will present a nodal dislocation dynamics (DD) model to simulate plastic processes in fcc crystals. The model explicitly accounts for all slip systems and Burgers vectors observed in fcc systems, including stacking faults and partial dislocations. We derive simple conservation rules that describe all partial dislocation interactions rigorously and allow us to model and quantify cross-slip processes, the structure and strength of dislocation junctions, and the formation of fcc-specific structures such as stacking fault tetrahedra. The DD framework is built upon isotropic non-singular linear elasticity, and supports itself on information transmitted from the atomistic scale. In this fashion, connection between the meso and micro scales is attained self-consistently with core parameters fitted to atomistic data. We perform a series of targeted simulations to demonstrate the capabilities of the model, including dislocation reactions and dissociations and dislocation junction strength. Additionally we map the four-dimensional stress space relevant for cross-slip and relate our fundings to the plastic behaviour of' monocrystalline fcc metals. (authors)

  7. Atomistic Simulations of Small-scale Materials Tests of Nuclear Materials

    International Nuclear Information System (INIS)

    Shin, Chan Sun; Jin, Hyung Ha; Kwon, Jun Hyun

    2012-01-01

    Degradation of materials properties under neutron irradiation is one of the key issues affecting the lifetime of nuclear reactors. Evaluating the property changes of materials due to irradiations and understanding the role of microstructural changes on mechanical properties are required for ensuring reliable and safe operation of a nuclear reactor. However, high dose of neuron irradiation capabilities are rather limited and it is difficult to discriminate various factors affecting the property changes of materials. Ion beam irradiation can be used to investigate radiation damage to materials in a controlled way, but has the main limitation of small penetration depth in the length scale of micro meters. Over the past decade, the interest in the investigations of size-dependent mechanical properties has promoted the development of various small-scale materials tests, e.g. nanoindentation and micro/nano-pillar compression tests. Small-scale materials tests can address the issue of the limitation of small penetration depth of ion irradiation. In this paper, we present small-scale materials tests (experiments and simulation) which are applied to study the size and irradiation effects on mechanical properties. We have performed molecular dynamics simulations of nanoindentation and nanopillar compression tests. These atomistic simulations are expected to significantly contribute to the investigation of the fundamental deformation mechanism of small scale irradiated materials

  8. Lattice Thermal Conductivity from Atomistic Simulations: ZrB2 and HfB2

    Science.gov (United States)

    Lawson, John W.; Daw, Murray S.; Bauschlicher, Charles W.

    2012-01-01

    Ultra high temperature ceramics (UHTC) including ZrB2 and HfB2 have a number of properties that make them attractive for applications in extreme environments. One such property is their high thermal conductivity. Computational modeling of these materials will facilitate understanding of fundamental mechanisms, elucidate structure-property relationships, and ultimately accelerate the materials design cycle. Progress in computational modeling of UHTCs however has been limited in part due to the absence of suitable interatomic potentials. Recently, we developed Tersoff style parameterizations of such potentials for both ZrB2 and HfB2 appropriate for atomistic simulations. As an application, Green-Kubo molecular dynamics simulations were performed to evaluate the lattice thermal conductivity for single crystals of ZrB2 and HfB2. The atomic mass difference in these binary compounds leads to oscillations in the time correlation function of the heat current, in contrast to the more typical monotonic decay seen in monoatomic materials such as Silicon, for example. Results at room temperature and at elevated temperatures will be reported.

  9. Multiscale modeling of dislocation processes in BCC tantalum: bridging atomistic and mesoscale simulations

    International Nuclear Information System (INIS)

    Yang, L H; Tang, M; Moriarty, J A

    2001-01-01

    Plastic deformation in bcc metals at low temperatures and high-strain rates is controlled by the motion of a/2 screw dislocations, and understanding the fundamental atomistic processes of this motion is essential to develop predictive multiscale models of crystal plasticity. The multiscale modeling approach presented here for bcc Ta is based on information passing, where results of simulations at the atomic scale are used in simulations of plastic deformation at mesoscopic length scales via dislocation dynamics (DD). The relevant core properties of a/2 screw dislocations in Ta have been obtained using quantum-based interatomic potentials derived from model generalized pseudopotential theory and an ab-initio data base together with an accurate Green's-function simulation method that implements flexible boundary conditions. In particular, the stress-dependent activation enthalpy for the lowest-energy kink-pair mechanism has been calculated and fitted to a revealing analytic form. This is the critical quantity determining dislocation mobility in the DD simulations, and the present activation enthalpy is found to be in good agreement with the previous empirical form used to explain the temperature dependence of the yield stress

  10. Spontaneous Formation of A Nanotube From A Square Ag Nanowire: An Atomistic View

    Science.gov (United States)

    Konuk Onat, Mine; Durukanoglu, Sondan

    2012-02-01

    We have performed molecular static calculations to investigate the recently observed phenomenon of the spontaneous formation of a nanotube from a regular, square Ag nanowire[1]. In the simulations, atoms are allowed to interact via the model potential obtained from the modified embedded atom method. Our simulations predict that this particular type of structural phase transformation is controlled by the nature of applied strain, length of the wire and initial cross-sectional shape. For such a perfect structural transformation, the axially oriented fcc nanowire needs (1) to be formed by stacking A and B layers of an fcc crystal, both possessing the geometry of two interpenetrating one-lattice-parameter-wide squares, containing four atoms each, (2) to have an optimum length of eight layers, and (3) to be exposed to a combination of low and high stress along the length direction. The results further offer insights into atomistic nature of this specific structural transformation into a nanotube with the smallest possible cross-section. [1] M.J. Lagos et al., Nature Nanotech. 4, 149 (2009).

  11. On the atomistic mechanisms of alkane (methane-pentane) separation by distillation: a molecular dynamics study.

    Science.gov (United States)

    Zahn, Dirk

    2007-11-01

    Insights into the liquid-vapor transformation of methane-pentane mixtures were obtained from transition path sampling molecular dynamics simulations. This case study of the boiling of non-azeotropic mixtures demonstrates an unprejudiced identification of the atomistic mechanisms of phase separation in the course of vaporization which form the basis of distillation processes. From our simulations we observe spontaneous segregation events in the liquid mixture to trigger vapor nucleation. The formation of vapor domains stabilizes and further promotes the separation process by preferential evaporation of methane molecules. While this discrimination holds for all mixtures of different composition studied, a full account of the boiling process requires a more complex picture. At low methane concentration the nucleation of the vapor domains includes both methane and pentane molecules. The pentane molecules, however, tend to form small aggregates and undergo rapid re-condensation within picoseconds to nanoseconds scales. Accordingly, two aspects of selectivity accounting for methane-pentane separation in the course of liquid-vapor transformations were made accessible to molecular dynamics simulations: spontaneous segregation in the liquid phase leading to selective vapor nucleation and growth favoring methane vaporization and selective re-condensation of pentane molecules.

  12. Islamic fundamentalism in Indonesia

    OpenAIRE

    Nagy, Sandra L.

    1996-01-01

    This is a study of Islamic fundamentalism in Indonesia. Islamic fundamentalism is defined as the return to the foundations and principles of Islam including all movements based on the desire to create a more Islamic society. After describing the practices and beliefs of Islam, this thesis examines the three aspects of universal Islamic fundamentalism: revivalism, resurgence, and radicalism. It analyzes the role of Islam in Indonesia under Dutch colonial rule, an alien Christian imperialist po...

  13. Fundamentals of gas dynamics

    CERN Document Server

    Babu, V

    2014-01-01

    Fundamentals of Gas Dynamics, Second Edition isa comprehensively updated new edition and now includes a chapter on the gas dynamics of steam. It covers the fundamental concepts and governing equations of different flows, and includes end of chapter exercises based on the practical applications. A number of useful tables on the thermodynamic properties of steam are also included.Fundamentals of Gas Dynamics, Second Edition begins with an introduction to compressible and incompressible flows before covering the fundamentals of one dimensional flows and normal shock wav

  14. Amp: A modular approach to machine learning in atomistic simulations

    Science.gov (United States)

    Khorshidi, Alireza; Peterson, Andrew A.

    2016-10-01

    Electronic structure calculations, such as those employing Kohn-Sham density functional theory or ab initio wavefunction theories, have allowed for atomistic-level understandings of a wide variety of phenomena and properties of matter at small scales. However, the computational cost of electronic structure methods drastically increases with length and time scales, which makes these methods difficult for long time-scale molecular dynamics simulations or large-sized systems. Machine-learning techniques can provide accurate potentials that can match the quality of electronic structure calculations, provided sufficient training data. These potentials can then be used to rapidly simulate large and long time-scale phenomena at similar quality to the parent electronic structure approach. Machine-learning potentials usually take a bias-free mathematical form and can be readily developed for a wide variety of systems. Electronic structure calculations have favorable properties-namely that they are noiseless and targeted training data can be produced on-demand-that make them particularly well-suited for machine learning. This paper discusses our modular approach to atomistic machine learning through the development of the open-source Atomistic Machine-learning Package (Amp), which allows for representations of both the total and atom-centered potential energy surface, in both periodic and non-periodic systems. Potentials developed through the atom-centered approach are simultaneously applicable for systems with various sizes. Interpolation can be enhanced by introducing custom descriptors of the local environment. We demonstrate this in the current work for Gaussian-type, bispectrum, and Zernike-type descriptors. Amp has an intuitive and modular structure with an interface through the python scripting language yet has parallelizable fortran components for demanding tasks; it is designed to integrate closely with the widely used Atomic Simulation Environment (ASE), which

  15. Fundamental neutron physics

    International Nuclear Information System (INIS)

    Deslattes, R.; Dombeck, T.; Greene, G.; Ramsey, N.; Rauch, H.; Werner, S.

    1984-01-01

    Fundamental physics experiments of merit can be conducted at the proposed intense neutron sources. Areas of interest include: neutron particle properties, neutron wave properties, and fundamental physics utilizing reactor produced γ-rays. Such experiments require intense, full-time utilization of a beam station for periods ranging from several months to a year or more

  16. Emergence of linear elasticity from the atomistic description of matter

    Energy Technology Data Exchange (ETDEWEB)

    Cakir, Abdullah, E-mail: acakir@ntu.edu.sg [Division of Physics and Applied Physics, School of Physical and Mathematical Sciences, Nanyang Technological University (Singapore); Pica Ciamarra, Massimo [Division of Physics and Applied Physics, School of Physical and Mathematical Sciences, Nanyang Technological University (Singapore); Dipartimento di Scienze Fisiche, CNR–SPIN, Università di Napoli Federico II, I-80126 Napoli (Italy)

    2016-08-07

    We investigate the emergence of the continuum elastic limit from the atomistic description of matter at zero temperature considering how locally defined elastic quantities depend on the coarse graining length scale. Results obtained numerically investigating different model systems are rationalized in a unifying picture according to which the continuum elastic limit emerges through a process determined by two system properties, the degree of disorder, and a length scale associated to the transverse low-frequency vibrational modes. The degree of disorder controls the emergence of long-range local shear stress and shear strain correlations, while the length scale influences the amplitude of the fluctuations of the local elastic constants close to the jamming transition.

  17. An Atomistic View on Human Hemoglobin Carbon Monoxide Migration Processes

    Science.gov (United States)

    Lucas, M. Fátima; Guallar, Víctor

    2012-01-01

    A significant amount of work has been devoted to obtaining a detailed atomistic knowledge of the human hemoglobin mechanism. Despite this impressive research, to date, the ligand diffusion processes remain unclear and controversial. Using recently developed computational techniques, PELE, we are capable of addressing the ligand migration processes. First, the methodology was tested on myoglobin's CO migration, and the results were compared with the wealth of theoretical and experimental studies. Then, we explored both hemoglobin tense and relaxed states and identified the differences between the α-and β-subunits. Our results indicate that the proximal site, equivalent to the Xe1 cavity in myoglobin, is never visited. Furthermore, strategically positioned residues alter the diffusion processes within hemoglobin's subunits and suggest that multiple pathways exist, especially diversified in the α-globins. A significant dependency of the ligand dynamics on the tertiary structure is also observed. PMID:22385860

  18. Atomistic simulation of graphene-based polymer nanocomposites

    International Nuclear Information System (INIS)

    Rissanou, Anastassia N.; Bačová, Petra; Harmandaris, Vagelis

    2016-01-01

    Polymer/graphene nanostructured systems are hybrid materials which have attracted great attention the last years both for scientific and technological reasons. In the present work atomistic Molecular Dynamics simulations are performed for the study of graphene-based polymer nanocomposites composed of pristine, hydrogenated and carboxylated graphene sheets dispersed in polar (PEO) and nonpolar (PE) short polymer matrices (i.e., matrices containing chains of low molecular weight). Our focus is twofold; the one is the study of the structural and dynamical properties of short polymer chains and the way that they are affected by functionalized graphene sheets while the other is the effect of the polymer matrices on the behavior of graphene sheets.

  19. Emergence of linear elasticity from the atomistic description of matter

    International Nuclear Information System (INIS)

    Cakir, Abdullah; Pica Ciamarra, Massimo

    2016-01-01

    We investigate the emergence of the continuum elastic limit from the atomistic description of matter at zero temperature considering how locally defined elastic quantities depend on the coarse graining length scale. Results obtained numerically investigating different model systems are rationalized in a unifying picture according to which the continuum elastic limit emerges through a process determined by two system properties, the degree of disorder, and a length scale associated to the transverse low-frequency vibrational modes. The degree of disorder controls the emergence of long-range local shear stress and shear strain correlations, while the length scale influences the amplitude of the fluctuations of the local elastic constants close to the jamming transition.

  20. Atomistic Molecular Dynamics Simulations of Mitochondrial DNA Polymerase γ

    DEFF Research Database (Denmark)

    Euro, Liliya; Haapanen, Outi; Róg, Tomasz

    2017-01-01

    of replisomal interactions, and functional effects of patient mutations that do not affect direct catalysis have remained elusive. Here we report the first atomistic classical molecular dynamics simulations of the human Pol γ replicative complex. Our simulation data show that DNA binding triggers remarkable......DNA polymerase γ (Pol γ) is a key component of the mitochondrial DNA replisome and an important cause of neurological diseases. Despite the availability of its crystal structures, the molecular mechanism of DNA replication, the switch between polymerase and exonuclease activities, the site...... changes in the enzyme structure, including (1) completion of the DNA-binding channel via a dynamic subdomain, which in the apo form blocks the catalytic site, (2) stabilization of the structure through the distal accessory β-subunit, and (3) formation of a putative transient replisome-binding platform...

  1. Redox reactions with empirical potentials: atomistic battery discharge simulations.

    Science.gov (United States)

    Dapp, Wolf B; Müser, Martin H

    2013-08-14

    Batteries are pivotal components in overcoming some of today's greatest technological challenges. Yet to date there is no self-consistent atomistic description of a complete battery. We take first steps toward modeling of a battery as a whole microscopically. Our focus lies on phenomena occurring at the electrode-electrolyte interface which are not easily studied with other methods. We use the redox split-charge equilibration (redoxSQE) method that assigns a discrete ionization state to each atom. Along with exchanging partial charges across bonds, atoms can swap integer charges. With redoxSQE we study the discharge behavior of a nano-battery, and demonstrate that this reproduces the generic properties of a macroscopic battery qualitatively. Examples are the dependence of the battery's capacity on temperature and discharge rate, as well as performance degradation upon recharge.

  2. Atomistic modeling of ion beam induced amorphization in silicon

    International Nuclear Information System (INIS)

    Pelaz, Lourdes; Marques, Luis A.; Lopez, Pedro; Santos, Ivan; Aboy, Maria; Barbolla, Juan

    2005-01-01

    Ion beam induced amorphization in Si has attracted significant interest since the beginning of the use of ion implantation for the fabrication of Si devices. Nowadays, a renewed interest in the modeling of amorphization mechanisms at atomic level has arisen due to the use of preamorphizing implants and high dopant implantation doses for the fabrication of nanometric-scale Si devices. In this work, we briefly describe the existing phenomenological and defect-based amorphization models. We focus on the atomistic model we have developed to describe ion beam induced amorphization in Si. In our model, the building block for the amorphous phase is the bond defect or IV pair, whose stability increases with the number of surrounding IV pairs. This feature explains the regrowth behavior of different damage topologies and the kinetics of the crystalline to amorphous transition. The model provides excellent quantitative agreement with experimental results

  3. Stearic acid spin labels in lipid bilayers :  insight through atomistic simulations

    NARCIS (Netherlands)

    Stimson, L.M.; Dong, L.; Karttunen, M.E.J.; Wisniewska, A.; Dutka, M.; Róg, T.

    2007-01-01

    Spin-labeled stearic acid species are commonly used for electron paramagnetic resonance (EPR) studies of cell membranes to investigate phase transitions, fluidity, and other physical properties. In this paper, we use large-scale molecular dynamics simulations to investigate the position and behavior

  4. Experimentally driven atomistic model of 1,2 polybutadiene

    Energy Technology Data Exchange (ETDEWEB)

    Gkourmpis, Thomas, E-mail: thomas.gkourmpis@borealisgroup.com [Polymer Science Centre, J. J. Thomson Physical Laboratory, Department of Physics, University of Reading, Reading RG6 6AF (United Kingdom); Mitchell, Geoffrey R. [Polymer Science Centre, J. J. Thomson Physical Laboratory, Department of Physics, University of Reading, Reading RG6 6AF (United Kingdom); Centre for Rapid and Sustainable Product Development, Institute Polytechnic Leiria, Marinha Grande (Portugal)

    2014-02-07

    We present an efficient method of combining wide angle neutron scattering data with detailed atomistic models, allowing us to perform a quantitative and qualitative mapping of the organisation of the chain conformation in both glass and liquid phases. The structural refinement method presented in this work is based on the exploitation of the intrachain features of the diffraction pattern and its intimate linkage with atomistic models by the use of internal coordinates for bond lengths, valence angles, and torsion rotations. Atomic connectivity is defined through these coordinates that are in turn assigned by pre-defined probability distributions, thus allowing for the models in question to be built stochastically. Incremental variation of these coordinates allows for the construction of models that minimise the differences between the observed and calculated structure factors. We present a series of neutron scattering data of 1,2 polybutadiene at the region 120–400 K. Analysis of the experimental data yields bond lengths for Cî—¸C and C î—» C of 1.54 Å and 1.35 Å, respectively. Valence angles of the backbone were found to be at 112° and the torsion distributions are characterised by five rotational states, a three-fold trans-skew± for the backbone and gauche± for the vinyl group. Rotational states of the vinyl group were found to be equally populated, indicating a largely atactic chan. The two backbone torsion angles exhibit different behaviour with respect to temperature of their trans population, with one of them adopting an almost all trans sequence. Consequently, the resulting configuration leads to a rather persistent chain, something indicated by the value of the characteristic ratio extrapolated from the model. We compare our results with theoretical predictions, computer simulations, RIS models and previously reported experimental results.

  5. Inter-ribbon tunneling in graphene: An atomistic Bardeen approach

    Energy Technology Data Exchange (ETDEWEB)

    Van de Put, Maarten L., E-mail: maarten.vandeput@uantwerpen.be; Magnus, Wim [Department of Physics, Universiteit Antwerpen, B-2020 Antwerpen (Belgium); imec, B-3001 Heverlee (Belgium); Vandenberghe, William G.; Fischetti, Massimo V. [Department of Material Science, University of Texas at Dallas, Texas 75080 (United States); Sorée, Bart [Department of Physics, Universiteit Antwerpen, B-2020 Antwerpen (Belgium); imec, B-3001 Heverlee (Belgium); Department of Electrical Engineering, KU Leuven, B-3001 Leuven (Belgium)

    2016-06-07

    A weakly coupled system of two crossed graphene nanoribbons exhibits direct tunneling due to the overlap of the wavefunctions of both ribbons. We apply the Bardeen transfer Hamiltonian formalism, using atomistic band structure calculations to account for the effect of the atomic structure on the tunneling process. The strong quantum-size confinement of the nanoribbons is mirrored by the one-dimensional character of the electronic structure, resulting in properties that differ significantly from the case of inter-layer tunneling, where tunneling occurs between bulk two-dimensional graphene sheets. The current-voltage characteristics of the inter-ribbon tunneling structures exhibit resonance, as well as stepwise increases in current. Both features are caused by the energetic alignment of one-dimensional peaks in the density-of-states of the ribbons. Resonant tunneling occurs if the sign of the curvature of the coupled energy bands is equal, whereas a step-like increase in the current occurs if the signs are opposite. Changing the doping modulates the onset-voltage of the effects as well as their magnitude. Doping through electrostatic gating makes these structures promising for application towards steep slope switching devices. Using the atomistic empirical pseudopotentials based Bardeen transfer Hamiltonian method, inter-ribbon tunneling can be studied for the whole range of two-dimensional materials, such as transition metal dichalcogenides. The effects of resonance and of step-like increases in the current we observe in graphene ribbons are also expected in ribbons made from these alternative two-dimensional materials, because these effects are manifestations of the one-dimensional character of the density-of-states.

  6. Relativities of fundamentality

    Science.gov (United States)

    McKenzie, Kerry

    2017-08-01

    S-dualities have been held to have radical implications for our metaphysics of fundamentality. In particular, it has been claimed that they make the fundamentality status of a physical object theory-relative in an important new way. But what physicists have had to say on the issue has not been clear or consistent, and in particular seems to be ambiguous between whether S-dualities demand an anti-realist interpretation of fundamentality talk or merely a revised realism. This paper is an attempt to bring some clarity to the matter. After showing that even antecedently familiar fundamentality claims are true only relative to a raft of metaphysical, physical, and mathematical assumptions, I argue that the relativity of fundamentality inherent in S-duality nevertheless represents something new, and that part of the reason for this is that it has both realist and anti-realist implications for fundamentality talk. I close by discussing the broader significance that S-dualities have for structuralist metaphysics and for fundamentality metaphysics more generally.

  7. Fundamentals of electronics

    CERN Document Server

    Schubert, Thomas F

    2015-01-01

    This book, Electronic Devices and Circuit Application, is the first of four books of a larger work, Fundamentals of Electronics. It is comprised of four chapters describing the basic operation of each of the four fundamental building blocks of modern electronics: operational amplifiers, semiconductor diodes, bipolar junction transistors, and field effect transistors. Attention is focused on the reader obtaining a clear understanding of each of the devices when it is operated in equilibrium. Ideas fundamental to the study of electronic circuits are also developed in the book at a basic level to

  8. The relative entropy is fundamental to adaptive resolution simulations

    Science.gov (United States)

    Kreis, Karsten; Potestio, Raffaello

    2016-07-01

    Adaptive resolution techniques are powerful methods for the efficient simulation of soft matter systems in which they simultaneously employ atomistic and coarse-grained (CG) force fields. In such simulations, two regions with different resolutions are coupled with each other via a hybrid transition region, and particles change their description on the fly when crossing this boundary. Here we show that the relative entropy, which provides a fundamental basis for many approaches in systematic coarse-graining, is also an effective instrument for the understanding of adaptive resolution simulation methodologies. We demonstrate that the use of coarse-grained potentials which minimize the relative entropy with respect to the atomistic system can help achieve a smoother transition between the different regions within the adaptive setup. Furthermore, we derive a quantitative relation between the width of the hybrid region and the seamlessness of the coupling. Our results do not only shed light on the what and how of adaptive resolution techniques but will also help setting up such simulations in an optimal manner.

  9. Atomistic simulation of CO 2 solubility in poly(ethylene oxide) oligomers

    KAUST Repository

    Hong, Bingbing; Panagiotopoulos, Athanassios Z.

    2013-01-01

    We have performed atomistic molecular dynamics simulations coupled with thermodynamic integration to obtain the excess chemical potential and pressure-composition phase diagrams for CO2 in poly(ethylene oxide) oligomers. Poly(ethylene oxide

  10. The Paradox of Migration and the Interests of the Atomistic Nation ...

    African Journals Online (AJOL)

    The Paradox of Migration and the Interests of the Atomistic Nation- States: The Southern ... Internationally as well as regionally, States are concerned with issues of ... within the nationstates in general, and in their labour markets in particular.

  11. Fundamentals of electrochemical science

    CERN Document Server

    Oldham, Keith

    1993-01-01

    Key Features* Deals comprehensively with the basic science of electrochemistry* Treats electrochemistry as a discipline in its own right and not as a branch of physical or analytical chemistry* Provides a thorough and quantitative description of electrochemical fundamentals

  12. Fundamentals of ion exchange

    International Nuclear Information System (INIS)

    Townsend, R.P.

    1993-01-01

    In this paper the fundamentals of ion exchange mechanisms and their thermodynamics are described. A range of ion exchange materials is considered and problems of communication and technology transfer between scientists working in the field are discussed. (UK)

  13. Land Prices and Fundamentals

    OpenAIRE

    Koji Nakamura; Yumi Saita

    2007-01-01

    This paper examines the long-term relationship between macro economic fundamentals and the weighted-average land price indicators, which are supposed to be more appropriate than the official land price indicators when analyzing their impacts on the macro economy. In many cases, we find the cointegrating relationships between the weighted-average land price indicators and the discounted present value of land calculated based on the macro economic fundamentals indicators. We also find that the ...

  14. Fundamentals of structural dynamics

    CERN Document Server

    Craig, Roy R

    2006-01-01

    From theory and fundamentals to the latest advances in computational and experimental modal analysis, this is the definitive, updated reference on structural dynamics.This edition updates Professor Craig's classic introduction to structural dynamics, which has been an invaluable resource for practicing engineers and a textbook for undergraduate and graduate courses in vibrations and/or structural dynamics. Along with comprehensive coverage of structural dynamics fundamentals, finite-element-based computational methods, and dynamic testing methods, this Second Edition includes new and e

  15. Information security fundamentals

    CERN Document Server

    Peltier, Thomas R

    2013-01-01

    Developing an information security program that adheres to the principle of security as a business enabler must be the first step in an enterprise's effort to build an effective security program. Following in the footsteps of its bestselling predecessor, Information Security Fundamentals, Second Edition provides information security professionals with a clear understanding of the fundamentals of security required to address the range of issues they will experience in the field.The book examines the elements of computer security, employee roles and r

  16. Religious fundamentalism and conflict

    OpenAIRE

    Muzaffer Ercan Yılmaz

    2006-01-01

    This study provides an analytical discussion for the issue of religious fundamentalism and itsrelevance to conflict, in its broader sense. It is stressed that religious fundamentalism manifests itself in twoways: nonviolent intolerance and violent intolerance. The sources of both types of intolerance and theirconnection to conflict are addressed and discussed in detail. Further research is also suggested on conditionsconnecting religion to nonviolent intolerance so as to cope with the problem...

  17. Fundamentals of statistics

    CERN Document Server

    Mulholland, Henry

    1968-01-01

    Fundamentals of Statistics covers topics on the introduction, fundamentals, and science of statistics. The book discusses the collection, organization and representation of numerical data; elementary probability; the binomial Poisson distributions; and the measures of central tendency. The text describes measures of dispersion for measuring the spread of a distribution; continuous distributions for measuring on a continuous scale; the properties and use of normal distribution; and tests involving the normal or student's 't' distributions. The use of control charts for sample means; the ranges

  18. Fundamentalism and science

    Directory of Open Access Journals (Sweden)

    Massimo Pigliucci

    2006-06-01

    Full Text Available The many facets of fundamentalism. There has been much talk about fundamentalism of late. While most people's thought on the topic go to the 9/11 attacks against the United States, or to the ongoing war in Iraq, fundamentalism is affecting science and its relationship to society in a way that may have dire long-term consequences. Of course, religious fundamentalism has always had a history of antagonism with science, and – before the birth of modern science – with philosophy, the age-old vehicle of the human attempt to exercise critical thinking and rationality to solve problems and pursue knowledge. “Fundamentalism” is defined by the Oxford Dictionary of the Social Sciences1 as “A movement that asserts the primacy of religious values in social and political life and calls for a return to a 'fundamental' or pure form of religion.” In its broadest sense, however, fundamentalism is a form of ideological intransigence which is not limited to religion, but includes political positions as well (for example, in the case of some extreme forms of “environmentalism”.

  19. Time-Domain Ab Initio Analysis of Excitation Dynamics in a Quantum Dot/Polymer Hybrid: Atomistic Description Rationalizes Experiment.

    Science.gov (United States)

    Long, Run; Prezhdo, Oleg V

    2015-07-08

    QD modes. The electron dynamics is exponential, whereas evolution of the injected hole through the low density manifold of states of the polymer is highly nonexponential. The time scale of the electron-hole recombination at the interface is intermediate between those in pristine polymer and QD and is closer to that in the polymer. The detailed atomistic insights into the photoinduced charge and energy dynamics at the polymer/QD interface provide valuable guidelines for optimization of solar light harvesting and photovoltaic efficiency in modern nanoscale materials.

  20. Microscopic theory for coupled atomistic magnetization and lattice dynamics

    Science.gov (United States)

    Fransson, J.; Thonig, D.; Bessarab, P. F.; Bhattacharjee, S.; Hellsvik, J.; Nordström, L.

    2017-12-01

    A coupled atomistic spin and lattice dynamics approach is developed which merges the dynamics of these two degrees of freedom into a single set of coupled equations of motion. The underlying microscopic model comprises local exchange interactions between the electron spin and magnetic moment and the local couplings between the electronic charge and lattice displacements. An effective action for the spin and lattice variables is constructed in which the interactions among the spin and lattice components are determined by the underlying electronic structure. In this way, expressions are obtained for the electronically mediated couplings between the spin and lattice degrees of freedom, besides the well known interatomic force constants and spin-spin interactions. These former susceptibilities provide an atomistic ab initio description for the coupled spin and lattice dynamics. It is important to notice that this theory is strictly bilinear in the spin and lattice variables and provides a minimal model for the coupled dynamics of these subsystems and that the two subsystems are treated on the same footing. Questions concerning time-reversal and inversion symmetry are rigorously addressed and it is shown how these aspects are absorbed in the tensor structure of the interaction fields. By means of these results regarding the spin-lattice coupling, simple explanations of ionic dimerization in double-antiferromagnetic materials, as well as charge density waves induced by a nonuniform spin structure, are given. In the final parts, coupled equations of motion for the combined spin and lattice dynamics are constructed, which subsequently can be reduced to a form which is analogous to the Landau-Lifshitz-Gilbert equations for spin dynamics and a damped driven mechanical oscillator for the ionic motion. It is important to notice, however, that these equations comprise contributions that couple these descriptions into one unified formulation. Finally, Kubo-like expressions for

  1. Atomistic picture for the folding pathway of a hybrid-1 type human telomeric DNA G-quadruplex.

    Directory of Open Access Journals (Sweden)

    Yunqiang Bian

    2014-04-01

    Full Text Available In this work we studied the folding process of the hybrid-1 type human telomeric DNA G-quadruplex with solvent and K(+ ions explicitly modeled. Enabled by the powerful bias-exchange metadynamics and large-scale conventional molecular dynamic simulations, the free energy landscape of this G-DNA was obtained for the first time and four folding intermediates were identified, including a triplex and a basically formed quadruplex. The simulations also provided atomistic pictures for the structures and cation binding patterns of the intermediates. The results showed that the structure formation and cation binding are cooperative and mutually supporting each other. The syn/anti reorientation dynamics of the intermediates was also investigated. It was found that the nucleotides usually take correct syn/anti configurations when they form native and stable hydrogen bonds with the others, while fluctuating between two configurations when they do not. Misfolded intermediates with wrong syn/anti configurations were observed in the early intermediates but not in the later ones. Based on the simulations, we also discussed the roles of the non-native interactions. Besides, the formation process of the parallel conformation in the first two G-repeats and the associated reversal loop were studied. Based on the above results, we proposed a folding pathway for the hybrid-1 type G-quadruplex with atomistic details, which is new and more complete compared with previous ones. The knowledge gained for this type of G-DNA may provide a general insight for the folding of the other G-quadruplexes.

  2. Fundamentals of turbomachines

    CERN Document Server

    Dick, Erik

    2015-01-01

    This book explores the working principles of all kinds of turbomachines. The same theoretical framework is used to analyse the different machine types. Fundamentals are first presented and theoretical concepts are then elaborated for particular machine types, starting with the simplest ones.For each machine type, the author strikes a balance between building basic understanding and exploring knowledge of practical aspects. Readers are invited through challenging exercises to consider how the theory applies to particular cases and how it can be generalised.   The book is primarily meant as a course book. It teaches fundamentals and explores applications. It will appeal to senior undergraduate and graduate students in mechanical engineering and to professional engineers seeking to understand the operation of turbomachines. Readers will gain a fundamental understanding of turbomachines. They will also be able to make a reasoned choice of turbomachine for a particular application and to understand its operation...

  3. Arguing against fundamentality

    Science.gov (United States)

    McKenzie, Kerry

    This paper aims to open up discussion on the relationship between fundamentality and naturalism, and in particular on the question of whether fundamentality may be denied on naturalistic grounds. A historico-inductive argument for an anti-fundamentalist conclusion, prominent within the contemporary metaphysical literature, is examined; finding it wanting, an alternative 'internal' strategy is proposed. By means of an example from the history of modern physics - namely S-matrix theory - it is demonstrated that (1) this strategy can generate similar (though not identical) anti-fundamentalist conclusions on more defensible naturalistic grounds, and (2) that fundamentality questions can be empirical questions. Some implications and limitations of the proposed approach are discussed.

  4. Microstructural evolution under high temperature irradiation: fundamental aspects

    International Nuclear Information System (INIS)

    Martin, G.; Valentin, P.

    1984-01-01

    In view of the impossibility to propose theoretically established scaling laws for extrapolating microstructural evolutions to unknown irradiation conditions, a full modelization of microstructural evolution at the atomistic level cannot be avoided. We briefly review the main models available for describing: defect balance under irradiation, the nucleation of clusters of various types, the development of each of the components of the microstructure, synergistic effects among the latter. Attention is called on the problems which remain to be solved at each step. In particular, the swelling incubation phenomenon is just being studied from the fundamental viewpoint. A table of available relevant observations thereof is given. The existence of dose-rate thresholds accross which microstructural evolution undergoes a qualitative change is stressed. Such thresholds call for a detailed modelization of microstructural evolution in order to propose safe extrapolation techniques [fr

  5. How anacetrapib inhibits the activity of the cholesteryl ester transfer protein? Perspective through atomistic simulations.

    Directory of Open Access Journals (Sweden)

    Tarja Äijänen

    2014-11-01

    Full Text Available Cholesteryl ester transfer protein (CETP mediates the reciprocal transfer of neutral lipids (cholesteryl esters, triglycerides and phospholipids between different lipoprotein fractions in human blood plasma. A novel molecular agent known as anacetrapib has been shown to inhibit CETP activity and thereby raise high density lipoprotein (HDL-cholesterol and decrease low density lipoprotein (LDL-cholesterol, thus rendering CETP inhibition an attractive target to prevent and treat the development of various cardiovascular diseases. Our objective in this work is to use atomistic molecular dynamics simulations to shed light on the inhibitory mechanism of anacetrapib and unlock the interactions between the drug and CETP. The results show an evident affinity of anacetrapib towards the concave surface of CETP, and especially towards the region of the N-terminal tunnel opening. The primary binding site of anacetrapib turns out to reside in the tunnel inside CETP, near the residues surrounding the N-terminal opening. Free energy calculations show that when anacetrapib resides in this area, it hinders the ability of cholesteryl ester to diffuse out from CETP. The simulations further bring out the ability of anacetrapib to regulate the structure-function relationships of phospholipids and helix X, the latter representing the structural region of CETP important to the process of neutral lipid exchange with lipoproteins. Altogether, the simulations propose CETP inhibition to be realized when anacetrapib is transferred into the lipid binding pocket. The novel insight gained in this study has potential use in the development of new molecular agents capable of preventing the progression of cardiovascular diseases.

  6. Fundamentals of piping design

    CERN Document Server

    Smith, Peter

    2013-01-01

    Written for the piping engineer and designer in the field, this two-part series helps to fill a void in piping literature,since the Rip Weaver books of the '90s were taken out of print at the advent of the Computer Aid Design(CAD) era. Technology may have changed, however the fundamentals of piping rules still apply in the digitalrepresentation of process piping systems. The Fundamentals of Piping Design is an introduction to the designof piping systems, various processes and the layout of pipe work connecting the major items of equipment forthe new hire, the engineering student and the vetera

  7. Infosec management fundamentals

    CERN Document Server

    Dalziel, Henry

    2015-01-01

    Infosec Management Fundamentals is a concise overview of the Information Security management concepts and techniques, providing a foundational template for both experienced professionals and those new to the industry. This brief volume will also appeal to business executives and managers outside of infosec who want to understand the fundamental concepts of Information Security and how it impacts their business decisions and daily activities. Teaches ISO/IEC 27000 best practices on information security management Discusses risks and controls within the context of an overall information securi

  8. Homeschooling and religious fundamentalism

    Directory of Open Access Journals (Sweden)

    Robert Kunzman

    2010-10-01

    Full Text Available This article considers the relationship between homeschooling and religious fundamentalism by focusing on their intersection in the philosophies and practices of conservative Christian homeschoolers in the United States. Homeschooling provides an ideal educational setting to support several core fundamentalist principles: resistance to contemporary culture; suspicion of institutional authority and professional expertise; parental control and centrality of the family; and interweaving of faith and academics. It is important to recognize, however, that fundamentalism exists on a continuum; conservative religious homeschoolers resist liberal democratic values to varying degrees, and efforts to foster dialogue and accommodation with religious homeschoolers can ultimately help strengthen the broader civic fabric.

  9. Fundamentals of continuum mechanics

    CERN Document Server

    Rudnicki, John W

    2014-01-01

    A concise introductory course text on continuum mechanics Fundamentals of Continuum Mechanics focuses on the fundamentals of the subject and provides the background for formulation of numerical methods for large deformations and a wide range of material behaviours. It aims to provide the foundations for further study, not just of these subjects, but also the formulations for much more complex material behaviour and their implementation computationally.  This book is divided into 5 parts, covering mathematical preliminaries, stress, motion and deformation, balance of mass, momentum and energ

  10. Pragmatic electrical engineering fundamentals

    CERN Document Server

    Eccles, William

    2011-01-01

    Pragmatic Electrical Engineering: Fundamentals introduces the fundamentals of the energy-delivery part of electrical systems. It begins with a study of basic electrical circuits and then focuses on electrical power. Three-phase power systems, transformers, induction motors, and magnetics are the major topics.All of the material in the text is illustrated with completely-worked examples to guide the student to a better understanding of the topics. This short lecture book will be of use at any level of engineering, not just electrical. Its goal is to provide the practicing engineer with a practi

  11. Fundamentals of reactor chemistry

    International Nuclear Information System (INIS)

    Akatsu, Eiko

    1981-12-01

    In the Nuclear Engineering School of JAERI, many courses are presented for the people working in and around the nuclear reactors. The curricula of the courses contain also the subject material of chemistry. With reference to the foreign curricula, a plan of educational subject material of chemistry in the Nuclear Engineering School of JAERI was considered, and the fundamental part of reactor chemistry was reviewed in this report. Since the students of the Nuclear Engineering School are not chemists, the knowledge necessary in and around the nuclear reactors was emphasized in order to familiarize the students with the reactor chemistry. The teaching experience of the fundamentals of reactor chemistry is also given. (author)

  12. An atomistic study of the deformation behavior of tungsten nanowires

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Shuozhi [University of California, California NanoSystems Institute, Santa Barbara, CA (United States); Su, Yanqing [University of California, Department of Mechanical Engineering, Santa Barbara, CA (United States); Chen, Dengke [Georgia Institute of Technology, GWW School of Mechanical Engineering, Atlanta, GA (United States); Li, Longlei [Georgia Institute of Technology, School of Earth and Atmospheric Sciences, Atlanta, GA (United States)

    2017-12-15

    Large-scale atomistic simulations are performed to study tensile and compressive left angle 112 right angle loading of single-crystalline nanowires in body-centered cubic tungsten (W). Effects of loading mode, wire cross-sectional shape, wire size, strain rate, and crystallographic orientations of the lateral surfaces are explored. Uniaxial deformation of a W bulk single crystal is also investigated for reference. Our results reveal a strong tension-compression asymmetry in both the stress-strain response and the deformation behavior due to different yielding/failure modes: while the nanowires fail by brittle fracture under tensile loading, they yield by nucleation of dislocations from the wire surface under compressive loading. It is found that (1) nanowires have a higher strength than the bulk single crystal; (2) with a cross-sectional size larger than 10 nm, there exists a weak dependence of strength on wire size; (3) when the wire size is equal to or smaller than 10 nm, nanowires buckle under compressive loading; (4) the cross-sectional shape, strain rate, and crystallographic orientations of the lateral surfaces affect the strength and the site of defect initiation but not the overall deformation behavior. (orig.)

  13. Atomistic simulation of hydrogen dynamics near dislocations in vanadium hydrides

    International Nuclear Information System (INIS)

    Ogawa, Hiroshi

    2015-01-01

    Highlights: • Hydrogen–dislocation interaction was simulated by molecular dynamics method. • Different distribution of H atoms were observed at edge and screw dislocation. • Planner distribution of hydrogen may be caused by partialized edge dislocation. • Hydrogen diffusivity was reduced in both edge and screw dislocation models. • Pipe diffusion was observed for edge dislocation but not for screw dislocation. - Abstract: Kinetics of interstitial hydrogen atoms near dislocation cores were analyzed by atomistic simulation. Classical molecular dynamics method was applied to model structures of edge and screw dislocations in α-phase vanadium hydride. Simulation showed that hydrogen atoms aggregate near dislocation cores. The spatial distribution of hydrogen has a planner shape at edge dislocation due to dislocation partialization, and a cylindrical shape at screw dislocation. Simulated self-diffusion coefficients of hydrogen atoms in dislocation models were a half- to one-order lower than that of dislocation-free model. Arrhenius plot of self-diffusivity showed slightly different activation energies for edge and screw dislocations. Directional dependency of hydrogen diffusion near dislocation showed high and low diffusivity along edge and screw dislocation lines, respectively, hence so called ‘pipe diffusion’ possibly occur at edge dislocation but does not at screw dislocation

  14. Compression deformation of WC: atomistic description of hard ceramic material

    Science.gov (United States)

    Feng, Qing; Song, Xiaoyan; Liu, Xuemei; Liang, Shuhua; Wang, Haibin; Nie, Zuoren

    2017-11-01

    The deformation characteristics of WC, as a typical hard ceramic material, were studied on the nanoscale using atomistic simulations for both the single-crystal and polycrystalline forms under uniaxial compression. In particular, the effects of crystallographic orientation, grain boundary coordination and grain size on the origin of deformation were investigated. The deformation behavior of the single-crystal and polycrystalline WC both depend strongly on the orientation towards the loading direction. The grain boundaries play a significant role in the deformation coordination and the potential high fracture toughness of the nanocrystalline WC. In contrast to conventional knowledge of ceramics, maximum strength was obtained at a critical grain size corresponding to the turning point from a Hall-Petch to an inverse Hall-Petch relationship. For this the mechanism of the combined effect of dislocation motion within grains and the coordination of stress concentration at the grain boundaries were proposed. The present work has moved forward our understanding of plastic deformability and the possibility of achieving a high strength of nanocrystalline ceramic materials.

  15. Thermodynamics of grain boundary premelting in alloys. II. Atomistic simulation

    International Nuclear Information System (INIS)

    Williams, P.L.; Mishin, Y.

    2009-01-01

    We apply the semi-grand-canonical Monte Carlo method with an embedded-atom potential to study grain boundary (GB) premelting in Cu-rich Cu-Ag alloys. The Σ5 GB chosen for this study becomes increasingly disordered near the solidus line while its local chemical composition approaches the liquidus composition at the same temperature. This behavior indicates the formation of a thin layer of the liquid phase in the GB when the grain composition approaches the solidus. The thickness of the liquid layer remains finite and the GB can be overheated/oversaturated to metastable states slightly above the solidus. The premelting behavior found by the simulations is qualitatively consistent with the phase-field model of the same binary system presented in Part I of this work [Mishin Y, Boettinger WJ, Warren JA, McFadden GB. Acta Mater, in press]. Although this agreement is encouraging, we discuss several problems arising when atomistic simulations are compared with phase-field modeling.

  16. Atomistic simulations of the yielding of gold nanowires

    International Nuclear Information System (INIS)

    Diao Jiankuai; Gall, Ken; Dunn, Martin L.; Zimmerman, Jonathan A.

    2006-01-01

    We performed atomistic simulations to study the effect of free surfaces on the yielding of gold nanowires. Tensile surface stresses on the surfaces of the nanowires cause them to contract along the length with respect to the bulk face-centered cubic lattice and induce compressive stress in the interior. When the cross-sectional area of a nanowire is less than 2.45 nm x 2.45 nm, the wire yields under its surface stresses. Under external forces and surface stresses, nanowires yield via the nucleation and propagation of the {1 1 1} partial dislocations. The magnitudes of the tensile and compressive yield stress of nanowires increase and decrease, respectively, with a decrease of the wire width. The magnitude of the tensile yield stress is much larger than that of the compressive yield stress for small nanowires, while for small nanowires, tensile and compressive yield stresses have similar magnitudes. The critical resolved shear stress (RSS) by external forces depends on wire width, orientation and loading condition (tension vs. compression). However, the critical RSS in the interior of the nanowires, which is exerted by both the external force and the surface-stress-induced compressive stress, does not change significantly with wire width for same orientation and same loading condition, and can thus serve as a 'local' criterion. This local criterion is invoked to explain the observed size dependence of yield behavior and tensile/compressive yield stress asymmetry, considering surface stress effects and different slip systems active in tensile and compressive yielding

  17. Edge dislocations in dicalcium silicates: Experimental observations and atomistic analysis

    International Nuclear Information System (INIS)

    Shahsavari, Rouzbeh; Chen, Lu; Tao, Lei

    2016-01-01

    Understanding defects and influence of dislocations on dicalcium silicates (Ca 2 SiO 4 ) is a challenge in cement science. We report a high-resolution transmission electron microscopy image of edge dislocations in Ca 2 SiO 4 , followed by developing a deep atomic understanding of the edge dislocation-mediated properties of five Ca 2 SiO 4 polymorphs. By decoding the interplay between core dislocation energies, core structures, and nucleation rate of reactivity, we find that γ-C2S and α-C2S polymorphs are the most favorable polymorphs for dislocations in Ca 2 SiO 4 , mainly due to their large pore channels which take away majority of the distortions imposed by edge dislocations. Furthermore, in the context of edge dislocation, while α-C2S represents the most active polymorph for reactivity and crystal growth, β-C2S represents the most brittle polymorph suitable for grinding. This work is the first report on the atomistic-scale analysis of edge dislocation-mediated properties of Ca 2 SiO 4 and may open up new opportunities for tuning fracture and reactivity processes of Ca 2 SiO 4 and other cement components.

  18. Fluorinated Phosphorene: Electrochemical Synthesis, Atomistic Fluorination, and Enhanced Stability.

    Science.gov (United States)

    Tang, Xian; Liang, Weiyuan; Zhao, Jinlai; Li, Zhongjun; Qiu, Meng; Fan, Taojian; Luo, Crystal Shaojuan; Zhou, Ye; Li, Yu; Guo, Zhinan; Fan, Dianyuan; Zhang, Han

    2017-12-01

    Phosphorene has attracted great interest due to its unique electronic and optoelectronic properties owing to its tunable direct and moderate band-gap in association with high carrier mobility. However, its intrinsic instability in air seriously hinders its practical applications, and problems of technical complexity and in-process degradation exist in currently proposed stabilization strategies. A facile pathway in obtaining and stabilizing phosphorene through a one-step, ionic liquid-assisted electrochemical exfoliation and synchronous fluorination process is reported in this study. This strategy enables fluorinated phosphorene (FP) to be discovered and large-scale, highly selective few-layer FP (3-6 atomic layers) to be obtained. The synthesized FP is found to exhibit unique morphological and optical characteristics. Possible atomistic fluorination configurations of FP are revealed by core-level binding energy shift calculations in combination with spectroscopic measurements, and the results indicate that electrolyte concentration significantly modulates the fluorination configurations. Furthermore, FP is found to exhibit enhanced air stability thanks to the antioxidation and antihydration effects of the introduced fluorine adatoms, and demonstrate excellent photothermal stability during a week of air exposure. These findings pave the way toward real applications of phosphorene-based nanophotonics. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. Atomistic minimal model for estimating profile of electrodeposited nanopatterns

    Science.gov (United States)

    Asgharpour Hassankiadeh, Somayeh; Sadeghi, Ali

    2018-06-01

    We develop a computationally efficient and methodologically simple approach to realize molecular dynamics simulations of electrodeposition. Our minimal model takes into account the nontrivial electric field due a sharp electrode tip to perform simulations of the controllable coating of a thin layer on a surface with an atomic precision. On the atomic scale a highly site-selective electrodeposition of ions and charged particles by means of the sharp tip of a scanning probe microscope is possible. A better understanding of the microscopic process, obtained mainly from atomistic simulations, helps us to enhance the quality of this nanopatterning technique and to make it applicable in fabrication of nanowires and nanocontacts. In the limit of screened inter-particle interactions, it is feasible to run very fast simulations of the electrodeposition process within the framework of the proposed model and thus to investigate how the shape of the overlayer depends on the tip-sample geometry and dielectric properties, electrolyte viscosity, etc. Our calculation results reveal that the sharpness of the profile of a nano-scale deposited overlayer is dictated by the normal-to-sample surface component of the electric field underneath the tip.

  20. Safety analysis fundamentals

    International Nuclear Information System (INIS)

    Wright, A.C.D.

    2002-01-01

    This paper discusses the safety analysis fundamentals in reactor design. This study includes safety analysis done to show consequences of postulated accidents are acceptable. Safety analysis is also used to set design of special safety systems and includes design assist analysis to support conceptual design. safety analysis is necessary for licensing a reactor, to maintain an operating license, support changes in plant operations

  1. Fundamentals and Optimal Institutions

    DEFF Research Database (Denmark)

    Gonzalez-Eiras, Martin; Harmon, Nikolaj Arpe; Rossi, Martín

    2016-01-01

    of regulatory institutions such as revenue sharing, salary caps or luxury taxes. We show, theoretically and empirically, that these large differences in adopted institutions can be rationalized as optimal responses to differences in the fundamental characteristics of the sports being played. This provides...

  2. Fundamentals of convolutional coding

    CERN Document Server

    Johannesson, Rolf

    2015-01-01

    Fundamentals of Convolutional Coding, Second Edition, regarded as a bible of convolutional coding brings you a clear and comprehensive discussion of the basic principles of this field * Two new chapters on low-density parity-check (LDPC) convolutional codes and iterative coding * Viterbi, BCJR, BEAST, list, and sequential decoding of convolutional codes * Distance properties of convolutional codes * Includes a downloadable solutions manual

  3. Industrial separation processes : fundamentals

    NARCIS (Netherlands)

    Haan, de A.B.; Bosch, Hans

    2013-01-01

    Separation processes on an industrial scale comprise well over half of the capital and operating costs. They are basic knowledge in every chemical engineering and process engineering study. This book provides comprehensive and fundamental knowledge of university teaching in this discipline,

  4. Fundamental partial compositeness

    DEFF Research Database (Denmark)

    Sannino, Francesco; Strumia, Alessandro; Tesi, Andrea

    2016-01-01

    We construct renormalizable Standard Model extensions, valid up to the Planck scale, that give a composite Higgs from a new fundamental strong force acting on fermions and scalars. Yukawa interactions of these particles with Standard Model fermions realize the partial compositeness scenario. Unde...

  5. Grenoble Fundamental Research Department

    International Nuclear Information System (INIS)

    1979-01-01

    A summary of the various activities of the Fundamental Research Institute, Grenoble, France is given. The following fields are covered: Nuclear physics, solid state physics, physical chemistry, biology and advanced techniques. Fore more detailed descriptions readers are referred to scientific literature [fr

  6. Fundamentals of Fire Phenomena

    DEFF Research Database (Denmark)

    Quintiere, James

    analyses. Fire phenomena encompass everything about the scientific principles behind fire behaviour. Combining the principles of chemistry, physics, heat and mass transfer, and fluid dynamics necessary to understand the fundamentals of fire phenomena, this book integrates the subject into a clear...

  7. Fundamental Metallurgy of Solidification

    DEFF Research Database (Denmark)

    Tiedje, Niels

    2004-01-01

    The text takes the reader through some fundamental aspects of solidification, with focus on understanding the basic physics that govern solidification in casting and welding. It is described how the first solid is formed and which factors affect nucleation. It is described how crystals grow from...

  8. Fundamentals of Diesel Engines.

    Science.gov (United States)

    Marine Corps Inst., Washington, DC.

    This student guide, one of a series of correspondence training courses designed to improve the job performance of members of the Marine Corps, deals with the fundamentals of diesel engine mechanics. Addressed in the three individual units of the course are the following topics: basic principles of diesel mechanics; principles, mechanics, and…

  9. Introduction and fundamentals

    International Nuclear Information System (INIS)

    Thomas, R.H.

    1980-01-01

    This introduction discusses advances in the fundamental sciences which underlie the applied science of health physics and radiation protection. Risk assessments in nuclear medicine are made by defining the conditions of exposure, identification of adverse effects, relating exposure with effect, and estimation of the overall risk for ionizing radiations

  10. Fundamentals of plasma physics

    CERN Document Server

    Bittencourt, J A

    1986-01-01

    A general introduction designed to present a comprehensive, logical and unified treatment of the fundamentals of plasma physics based on statistical kinetic theory. Its clarity and completeness make it suitable for self-learning and self-paced courses. Problems are included.

  11. Fast fundamental frequency estimation

    DEFF Research Database (Denmark)

    Nielsen, Jesper Kjær; Jensen, Tobias Lindstrøm; Jensen, Jesper Rindom

    2017-01-01

    Modelling signals as being periodic is common in many applications. Such periodic signals can be represented by a weighted sum of sinusoids with frequencies being an integer multiple of the fundamental frequency. Due to its widespread use, numerous methods have been proposed to estimate the funda...

  12. A transformation theory of stochastic evolution in Red Moon methodology to time evolution of chemical reaction process in the full atomistic system.

    Science.gov (United States)

    Suzuki, Yuichi; Nagaoka, Masataka

    2017-05-28

    Atomistic information of a whole chemical reaction system, e.g., instantaneous microscopic molecular structures and orientations, offers important and deeper insight into clearly understanding unknown chemical phenomena. In accordance with the progress of a number of simultaneous chemical reactions, the Red Moon method (a hybrid Monte Carlo/molecular dynamics reaction method) is capable of simulating atomistically the chemical reaction process from an initial state to the final one of complex chemical reaction systems. In the present study, we have proposed a transformation theory to interpret the chemical reaction process of the Red Moon methodology as the time evolution process in harmony with the chemical kinetics. For the demonstration of the theory, we have chosen the gas reaction system in which the reversible second-order reaction H 2 + I 2  ⇌ 2HI occurs. First, the chemical reaction process was simulated from the initial configurational arrangement containing a number of H 2 and I 2 molecules, each at 300 K, 500 K, and 700 K. To reproduce the chemical equilibrium for the system, the collision frequencies for the reactions were taken into consideration in the theoretical treatment. As a result, the calculated equilibrium concentrations [H 2 ] eq and equilibrium constants K eq at all the temperatures were in good agreement with their corresponding experimental values. Further, we applied the theoretical treatment for the time transformation to the system and have shown that the calculated half-life τ's of [H 2 ] reproduce very well the analytical ones at all the temperatures. It is, therefore, concluded that the application of the present theoretical treatment with the Red Moon method makes it possible to analyze reasonably the time evolution of complex chemical reaction systems to chemical equilibrium at the atomistic level.

  13. Peridynamics as a rigorous coarse-graining of atomistics for multiscale materials design

    International Nuclear Information System (INIS)

    Lehoucq, Richard B.; Aidun, John Bahram; Silling, Stewart Andrew; Sears, Mark P.; Kamm, James R.; Parks, Michael L.

    2010-01-01

    This report summarizes activities undertaken during FY08-FY10 for the LDRD Peridynamics as a Rigorous Coarse-Graining of Atomistics for Multiscale Materials Design. The goal of our project was to develop a coarse-graining of finite temperature molecular dynamics (MD) that successfully transitions from statistical mechanics to continuum mechanics. The goal of our project is to develop a coarse-graining of finite temperature molecular dynamics (MD) that successfully transitions from statistical mechanics to continuum mechanics. Our coarse-graining overcomes the intrinsic limitation of coupling atomistics with classical continuum mechanics via the FEM (finite element method), SPH (smoothed particle hydrodynamics), or MPM (material point method); namely, that classical continuum mechanics assumes a local force interaction that is incompatible with the nonlocal force model of atomistic methods. Therefore FEM, SPH, and MPM inherit this limitation. This seemingly innocuous dichotomy has far reaching consequences; for example, classical continuum mechanics cannot resolve the short wavelength behavior associated with atomistics. Other consequences include spurious forces, invalid phonon dispersion relationships, and irreconcilable descriptions/treatments of temperature. We propose a statistically based coarse-graining of atomistics via peridynamics and so develop a first of a kind mesoscopic capability to enable consistent, thermodynamically sound, atomistic-to-continuum (AtC) multiscale material simulation. Peridynamics (PD) is a microcontinuum theory that assumes nonlocal forces for describing long-range material interaction. The force interactions occurring at finite distances are naturally accounted for in PD. Moreover, PDs nonlocal force model is entirely consistent with those used by atomistics methods, in stark contrast to classical continuum mechanics. Hence, PD can be employed for mesoscopic phenomena that are beyond the realms of classical continuum mechanics and

  14. A coupled atomistics and discrete dislocation plasticity simulation of nanoindentation into single crystal thin films

    International Nuclear Information System (INIS)

    Miller, Ronald E.; Shilkrot, L.E.; Curtin, William A.

    2004-01-01

    The phenomenon of 2D nanoindentation of circular 'Brinell' indenter into a single crystal metal thin film bonded to a rigid substrate is investigated. The simulation method is the coupled atomistics and discrete dislocation (CADD) model recently developed by the authors. The CADD model couples a continuum region containing any number of discrete dislocations to an atomistic region, and permits accurate, automatic detection and passing of dislocations between the atomistic and continuum regions. The CADD model allows for a detailed study of nanoindentation to large penetration depths (up to 60 A here) using only a small region of atoms just underneath the indenter where dislocation nucleation, cross-slip, and annihilation occur. Indentation of a model hexagonal aluminum crystal shows: (i) the onset of homogeneous dislocation nucleation at points away from the points of maximum resolved shear stress; (ii) size-dependence of the material hardness, (iii) the role of dislocation dissociation on deformation; (iv) reverse plasticity, including nucleation of dislocations on unloading and annihilation; (v) permanent deformation, including surface uplift, after full unloading; (vi) the effects of film thickness on the load-displacement response; and (vii) the differences between displacement and force controlled loading. This application demonstrates the power of the CADD method in capturing both long-range dislocation plasticity and short-range atomistic phenomena. The use of CADD permits for a clear study of the physical and mechanical influence of both complex plastic flow and non-continuum atomistic-level processes on the macroscopic response of material under indentation loading

  15. Fundamentals of differential beamforming

    CERN Document Server

    Benesty, Jacob; Pan, Chao

    2016-01-01

    This book provides a systematic study of the fundamental theory and methods of beamforming with differential microphone arrays (DMAs), or differential beamforming in short. It begins with a brief overview of differential beamforming and some popularly used DMA beampatterns such as the dipole, cardioid, hypercardioid, and supercardioid, before providing essential background knowledge on orthogonal functions and orthogonal polynomials, which form the basis of differential beamforming. From a physical perspective, a DMA of a given order is defined as an array that measures the differential acoustic pressure field of that order; such an array has a beampattern in the form of a polynomial whose degree is equal to the DMA order. Therefore, the fundamental and core problem of differential beamforming boils down to the design of beampatterns with orthogonal polynomials. But certain constraints also have to be considered so that the resulting beamformer does not seriously amplify the sensors’ self noise and the mism...

  16. Fundamentals of Geophysics

    Science.gov (United States)

    Frohlich, Cliff

    Choosing an intermediate-level geophysics text is always problematic: What should we teach students after they have had introductory courses in geology, math, and physics, but little else? Fundamentals of Geophysics is aimed specifically at these intermediate-level students, and the author's stated approach is to construct a text “using abundant diagrams, a simplified mathematical treatment, and equations in which the student can follow each derivation step-by-step.” Moreover, for Lowrie, the Earth is round, not flat—the “fundamentals of geophysics” here are the essential properties of our Earth the planet, rather than useful techniques for finding oil and minerals. Thus this book is comparable in both level and approach to C. M. R. Fowler's The Solid Earth (Cambridge University Press, 1990).

  17. Fundamental superstrings as holograms

    International Nuclear Information System (INIS)

    Dabholkar, A.; Murthy, S.

    2007-06-01

    The worldsheet of a macroscopic fundamental superstring in the Green-Schwarz light-cone gauge is viewed as a possible boundary hologram of the near horizon region of a small black string. For toroidally compactified strings, the hologram has global symmetries of AdS 3 x S d-1 x T 8-d ( d = 3, . . . , 8), only some of which extend to local conformal symmetries. We construct the bulk string theory in detail for the particular case of d = 3. The symmetries of the hologram are correctly reproduced from this exact worldsheet description in the bulk. Moreover, the central charge of the boundary Virasoro algebra obtained from the bulk agrees with the Wald entropy of the associated small black holes. This construction provides an exact CFT description of the near horizon region of small black holes both in Type-II and heterotic string theory arising from multiply wound fundamental superstrings. (author)

  18. Fundamental superstrings as holograms

    International Nuclear Information System (INIS)

    Dabholkar, Atish; Murthy, Sameer

    2008-01-01

    The worldsheet of a macroscopic fundamental superstring in the Green-Schwarz light-cone gauge is viewed as a possible boundary hologram of the near horizon region of a small black string. For toroidally compactified strings, the hologram has global symmetries of AdS 3 x S d-1 x T 8-d (d = 3, ..., 8), only some of which extend to local conformal symmetries. We construct the bulk string theory in detail for the particular case of d = 3. The symmetries of the hologram are correctly reproduced from this exact worldsheet description in the bulk. Moreover, the central charge of the boundary Virasoro algebra obtained from the bulk agrees with the Wald entropy of the associated small black holes. This construction provides an exact CFT description of the near horizon region of small black holes both in Type-II and heterotic string theory arising from multiply wound fundamental superstrings

  19. What is Fundamental?

    CERN Multimedia

    2004-01-01

    Discussing what is fundamental in a variety of fields, biologist Richard Dawkins, physicist Gerardus 't Hooft, and mathematician Alain Connes spoke to a packed Main Auditorium at CERN 15 October. Dawkins, Professor of the Public Understanding of Science at Oxford University, explained simply the logic behind Darwinian natural selection, and how it would seem to apply anywhere in the universe that had the right conditions. 't Hooft, winner of the 1999 Physics Nobel Prize, outlined some of the main problems in physics today, and said he thinks physics is so fundamental that even alien scientists from another planet would likely come up with the same basic principles, such as relativity and quantum mechanics. Connes, winner of the 1982 Fields Medal (often called the Nobel Prize of Mathematics), explained how physics is different from mathematics, which he described as a "factory for concepts," unfettered by connection to the physical world. On 16 October, anthropologist Sharon Traweek shared anecdotes from her ...

  20. Atomistic simulation of fatigue in face centred cubic metals

    International Nuclear Information System (INIS)

    Fan, Zhengxuan

    2016-01-01

    Fatigue is one of the major damage mechanisms of metals. It is characterized by strong environmental effects and wide lifetime dispersions which must be better understood. Different face centred cubic metals, al, Cu, Ni, and Ag are analyzed. The mechanical behaviour of surface steps naturally created by the glide of dislocations subjected to cyclic loading is examined using molecular dynamics simulations in vacuum and in air for Cu and Ni. an atomistic reconstruction phenomenon is observed at these surface steps which can induce strong irreversibility. Three different mechanisms of reconstruction are defined. Surface slip irreversibility under cyclic loading is analyzed. all surface steps are intrinsically irreversible under usual fatigue laboratory loading amplitude without the arrival of opposite sign dislocations on direct neighbor plane.With opposite sign dislocations on non direct neighbour planes, irreversibility cumulates cycle by cycle and a micro-notch is produced whose depth gradually increases.Oxygen environment affects the surface (first stage of oxidation) but does not lead to higher irreversibility as it has no major influence on the different mechanisms linked to surface relief evolution.a rough estimation of surface irreversibility is carried out for pure edge dislocations in persistent slip bands in so-called wavy materials. It gives an irreversibility fraction between 0.5 and 0.75 in copper in vacuum and in air, in agreement with recent atomic force microscopy measurements.Crack propagation mechanisms are simulated in inert environment. Cracks can propagate owing to the irreversibility of generated dislocations because of their mutual interactions up to the formation of dislocation junctions. (author) [fr

  1. Radiation damage in Fe-Cr alloys: Atomistic studies

    International Nuclear Information System (INIS)

    Terentyev, Dmitry; Malerba, Lorenzo; Bonny, Giovanni; Castin, Nicolas

    2009-01-01

    High-Cr ferritic-martensitic steels are the most promising candidate structural materials for future advanced fission reactors, as well as for fusion systems, due to their better thermomechanical properties and higher radiation resistance as compared to austenitic steels. The performance of these steels, especially under irradiation, appears to be largely determined by the Cr content. For instance, the current choice of steel compositions around ∼9 wt% Cr is mainly based on the observation of a local minimum in the ductile-brittle transition temperature shift at this composition. On the other hand, reduced void swelling is observed between 3 and 12 wt% Cr. The origin of these and other Cr-dependent effects remained unexplained for a long time, thereby calling for a physical modelling effort addressing these questions. In this presentation, an overview is given on the effort made in recent years to construct a whole modelling framework, from ab initio to dislocations, to provide explanations to the above-mentioned issues. Ab initio calculations combined to the development of the interatomic potentials capable of grasping key features of Cr atoms embedded in perfect and defected Fe matrix, were required. Primary damage, defect migration, Cr mass transport, phase separation, Cr-defect segregation and dislocation-defect interactions could then be studied using fully atomistic approaches. Our research shows that many of the effects of Cr content on the behaviour of these alloys under irradiation can be attributed to the only recently highlighted high solubility of Cr in Fe (∼10 wt%), below which, in addition, Cr atoms tend to order. The presentation will clarify how this aspect, combined with the high affinity between Cr atoms and self-interstitials defects, influences and partly explain both microstructure evolution and mechanical behaviour of high-Cr steels under irradiation. (author)

  2. Fundamentals of gas counters

    International Nuclear Information System (INIS)

    Bateman, J.E.

    1994-01-01

    The operation of gas counters used for detecting radiation is explained in terms of the four fundamental physical processes which govern their operation. These are 1) conversion of neutral radiation into charged particles, 2) ionization of the host gas by a fast charge particle 3) transport of the gas ions to the electrodes and 4) amplification of the electrons in a region of enhanced electric field. Practical implications of these are illustrated. (UK)

  3. Fundamentals of Filament Interaction

    Science.gov (United States)

    2017-05-19

    AFRL-AFOSR-VA-TR-2017-0110 FUNDAMENTALS OF FILAMENT INTERACTION Martin Richardson UNIVERSITY OF CENTRAL FLORIDA Final Report 06/02/2017 DISTRIBUTION...of Filament Interaction 5a. CONTRACT NUMBER 5b. GRANT NUMBER FA95501110001 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) Martin Richardson 5d. PROJECT...NAME OF RESPONSIBLE PERSON Martin Richardson a. REPORT b. ABSTRACT c. THIS PAGE 19b. TELEPHONE NUMBER (Include area code) 407-823-6819 Standard Form

  4. Fundamentals of radiological protection

    International Nuclear Information System (INIS)

    Wells, J.; Mill, A.J.; Charles, M.W.

    1978-05-01

    The basic processes of living cells which are relevant to an understanding of the interaction of ionizing radiation with man are described. Particular reference is made to cell death, cancer induction and genetic effects. This is the second of a series of reports which present the fundamentals necessary for an understanding of the bases of regulatory criteria such as those recommended by the International Commision on Radiological Protection (ICRP). Others consider basic radiation physics and the biological effects of ionizing radiation. (author)

  5. Fundamentals of linear algebra

    CERN Document Server

    Dash, Rajani Ballav

    2008-01-01

    FUNDAMENTALS OF LINEAR ALGEBRA is a comprehensive Text Book, which can be used by students and teachers of All Indian Universities. The Text has easy, understandable form and covers all topics of UGC Curriculum. There are lots of worked out examples which helps the students in solving the problems without anybody's help. The Problem sets have been designed keeping in view of the questions asked in different examinations.

  6. Fundamentals of queueing theory

    CERN Document Server

    Gross, Donald; Thompson, James M; Harris, Carl M

    2013-01-01

    Praise for the Third Edition ""This is one of the best books available. Its excellent organizational structure allows quick reference to specific models and its clear presentation . . . solidifies the understanding of the concepts being presented.""-IIE Transactions on Operations Engineering Thoroughly revised and expanded to reflect the latest developments in the field, Fundamentals of Queueing Theory, Fourth Edition continues to present the basic statistical principles that are necessary to analyze the probabilistic nature of queues. Rather than pre

  7. High voltage engineering fundamentals

    CERN Document Server

    Kuffel, E; Hammond, P

    1984-01-01

    Provides a comprehensive treatment of high voltage engineering fundamentals at the introductory and intermediate levels. It covers: techniques used for generation and measurement of high direct, alternating and surge voltages for general application in industrial testing and selected special examples found in basic research; analytical and numerical calculation of electrostatic fields in simple practical insulation system; basic ionisation and decay processes in gases and breakdown mechanisms of gaseous, liquid and solid dielectrics; partial discharges and modern discharge detectors; and over

  8. Biomedical engineering fundamentals

    CERN Document Server

    Bronzino, Joseph D

    2014-01-01

    Known as the bible of biomedical engineering, The Biomedical Engineering Handbook, Fourth Edition, sets the standard against which all other references of this nature are measured. As such, it has served as a major resource for both skilled professionals and novices to biomedical engineering.Biomedical Engineering Fundamentals, the first volume of the handbook, presents material from respected scientists with diverse backgrounds in physiological systems, biomechanics, biomaterials, bioelectric phenomena, and neuroengineering. More than three dozen specific topics are examined, including cardia

  9. Fundamentals of Monte Carlo

    International Nuclear Information System (INIS)

    Wollaber, Allan Benton

    2016-01-01

    This is a powerpoint presentation which serves as lecture material for the Parallel Computing summer school. It goes over the fundamentals of the Monte Carlo calculation method. The material is presented according to the following outline: Introduction (background, a simple example: estimating @@), Why does this even work? (The Law of Large Numbers, The Central Limit Theorem), How to sample (inverse transform sampling, rejection), and An example from particle transport.

  10. Fundamental concepts on energy

    International Nuclear Information System (INIS)

    Rodriguez, M.H.

    1998-01-01

    The fundamental concepts on energy and the different forms in which it is manifested are presented. Since it is possible to transform energy in a way to other, the laws that govern these transformations are discussed. The energy transformation processes are an essential compound in the capacity humanizes to survive and be developed. The energy use brings important economic aspects, technical and political. Because this, any decision to administer energy system will be key for our future life

  11. Fundamentals of powder metallurgy

    International Nuclear Information System (INIS)

    Khan, I.H.; Qureshi, K.A.; Minhas, J.I.

    1988-01-01

    This book is being presented to introduce the fundamentals of technology of powder metallurgy. An attempt has been made to present an overall view of powder metallurgy technology in the first chapter, whereas chapter 2 to 8 deal with the production of metal powders. The basic commercial methods of powder production are briefly described with illustrations. Chapter 9 to 12 describes briefly metal powder characteristics and principles of testing, mixing, blending, conditioning, compaction and sintering. (orig./A.B.)

  12. Fundamentals of Physical Volcanology

    Science.gov (United States)

    Marsh, Bruce

    2010-04-01

    Fundamentals haunt me. Certain words ignite unavoidable trains of thought, trains that begin in a cascade, unexpectedly leaping chasm after chasm, rushing from single words to whole paragraphs to full books to men's lives. So it is with me with seeing the word “fundamental” in print. I cannot evade the euphoric excitement of thinking that someone has found something terribly original and simple, understandable by every journeyman, explaining everything.

  13. Fundamentals of radiological protection

    International Nuclear Information System (INIS)

    Mill, A.J.; Charles, M.W.; Wells, J.

    1978-04-01

    A review is presented of basic radiation physics with particular relevance to radiological protection. The processes leading to the production and absorption of ionising radiation are outlined, and the important dosimetric quantities and their units of measurements. The review is the first of a series of reports presenting the fundamentals necessary for an understanding of the basis of regulatory criteria such as those recommended by the ICRP. (author)

  14. Fundamentals of Monte Carlo

    Energy Technology Data Exchange (ETDEWEB)

    Wollaber, Allan Benton [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2016-06-16

    This is a powerpoint presentation which serves as lecture material for the Parallel Computing summer school. It goes over the fundamentals of the Monte Carlo calculation method. The material is presented according to the following outline: Introduction (background, a simple example: estimating π), Why does this even work? (The Law of Large Numbers, The Central Limit Theorem), How to sample (inverse transform sampling, rejection), and An example from particle transport.

  15. Fundamentals of Structural Geology

    Science.gov (United States)

    Pollard, David D.; Fletcher, Raymond C.

    2005-09-01

    Fundamentals of Structural Geology provides a new framework for the investigation of geological structures by integrating field mapping and mechanical analysis. Assuming a basic knowledge of physical geology, introductory calculus and physics, it emphasizes the observational data, modern mapping technology, principles of continuum mechanics, and the mathematical and computational skills, necessary to quantitatively map, describe, model, and explain deformation in Earth's lithosphere. By starting from the fundamental conservation laws of mass and momentum, the constitutive laws of material behavior, and the kinematic relationships for strain and rate of deformation, the authors demonstrate the relevance of solid and fluid mechanics to structural geology. This book offers a modern quantitative approach to structural geology for advanced students and researchers in structural geology and tectonics. It is supported by a website hosting images from the book, additional colour images, student exercises and MATLAB scripts. Solutions to the exercises are available to instructors. The book integrates field mapping using modern technology with the analysis of structures based on a complete mechanics MATLAB is used to visualize physical fields and analytical results and MATLAB scripts can be downloaded from the website to recreate textbook graphics and enable students to explore their choice of parameters and boundary conditions The supplementary website hosts color images of outcrop photographs used in the text, supplementary color images, and images of textbook figures for classroom presentations The textbook website also includes student exercises designed to instill the fundamental relationships, and to encourage the visualization of the evolution of geological structures; solutions are available to instructors

  16. Value of Fundamental Science

    Science.gov (United States)

    Burov, Alexey

    Fundamental science is a hard, long-term human adventure that has required high devotion and social support, especially significant in our epoch of Mega-science. The measure of this devotion and this support expresses the real value of the fundamental science in public opinion. Why does fundamental science have value? What determines its strength and what endangers it? The dominant answer is that the value of science arises out of curiosity and is supported by the technological progress. Is this really a good, astute answer? When trying to attract public support, we talk about the ``mystery of the universe''. Why do these words sound so attractive? What is implied by and what is incompatible with them? More than two centuries ago, Immanuel Kant asserted an inseparable entanglement between ethics and metaphysics. Thus, we may ask: which metaphysics supports the value of scientific cognition, and which does not? Should we continue to neglect the dependence of value of pure science on metaphysics? If not, how can this issue be addressed in the public outreach? Is the public alienated by one or another message coming from the face of science? What does it mean to be politically correct in this sort of discussion?

  17. Toward Automated Benchmarking of Atomistic Force Fields: Neat Liquid Densities and Static Dielectric Constants from the ThermoML Data Archive.

    Science.gov (United States)

    Beauchamp, Kyle A; Behr, Julie M; Rustenburg, Ariën S; Bayly, Christopher I; Kroenlein, Kenneth; Chodera, John D

    2015-10-08

    Atomistic molecular simulations are a powerful way to make quantitative predictions, but the accuracy of these predictions depends entirely on the quality of the force field employed. Although experimental measurements of fundamental physical properties offer a straightforward approach for evaluating force field quality, the bulk of this information has been tied up in formats that are not machine-readable. Compiling benchmark data sets of physical properties from non-machine-readable sources requires substantial human effort and is prone to the accumulation of human errors, hindering the development of reproducible benchmarks of force-field accuracy. Here, we examine the feasibility of benchmarking atomistic force fields against the NIST ThermoML data archive of physicochemical measurements, which aggregates thousands of experimental measurements in a portable, machine-readable, self-annotating IUPAC-standard format. As a proof of concept, we present a detailed benchmark of the generalized Amber small-molecule force field (GAFF) using the AM1-BCC charge model against experimental measurements (specifically, bulk liquid densities and static dielectric constants at ambient pressure) automatically extracted from the archive and discuss the extent of data available for use in larger scale (or continuously performed) benchmarks. The results of even this limited initial benchmark highlight a general problem with fixed-charge force fields in the representation low-dielectric environments, such as those seen in binding cavities or biological membranes.

  18. Prediction and validation of diffusion coefficients in a model drug delivery system using microsecond atomistic molecular dynamics simulation and vapour sorption analysis.

    Science.gov (United States)

    Forrey, Christopher; Saylor, David M; Silverstein, Joshua S; Douglas, Jack F; Davis, Eric M; Elabd, Yossef A

    2014-10-14

    Diffusion of small to medium sized molecules in polymeric medical device materials underlies a broad range of public health concerns related to unintended leaching from or uptake into implantable medical devices. However, obtaining accurate diffusion coefficients for such systems at physiological temperature represents a formidable challenge, both experimentally and computationally. While molecular dynamics simulation has been used to accurately predict the diffusion coefficients, D, of a handful of gases in various polymers, this success has not been extended to molecules larger than gases, e.g., condensable vapours, liquids, and drugs. We present atomistic molecular dynamics simulation predictions of diffusion in a model drug eluting system that represent a dramatic improvement in accuracy compared to previous simulation predictions for comparable systems. We find that, for simulations of insufficient duration, sub-diffusive dynamics can lead to dramatic over-prediction of D. We present useful metrics for monitoring the extent of sub-diffusive dynamics and explore how these metrics correlate to error in D. We also identify a relationship between diffusion and fast dynamics in our system, which may serve as a means to more rapidly predict diffusion in slowly diffusing systems. Our work provides important precedent and essential insights for utilizing atomistic molecular dynamics simulations to predict diffusion coefficients of small to medium sized molecules in condensed soft matter systems.

  19. Fermi-level effects in semiconductor processing: A modeling scheme for atomistic kinetic Monte Carlo simulators

    Science.gov (United States)

    Martin-Bragado, I.; Castrillo, P.; Jaraiz, M.; Pinacho, R.; Rubio, J. E.; Barbolla, J.; Moroz, V.

    2005-09-01

    Atomistic process simulation is expected to play an important role for the development of next generations of integrated circuits. This work describes an approach for modeling electric charge effects in a three-dimensional atomistic kinetic Monte Carlo process simulator. The proposed model has been applied to the diffusion of electrically active boron and arsenic atoms in silicon. Several key aspects of the underlying physical mechanisms are discussed: (i) the use of the local Debye length to smooth out the atomistic point-charge distribution, (ii) algorithms to correctly update the charge state in a physically accurate and computationally efficient way, and (iii) an efficient implementation of the drift of charged particles in an electric field. High-concentration effects such as band-gap narrowing and degenerate statistics are also taken into account. The efficiency, accuracy, and relevance of the model are discussed.

  20. Comparison of continuum and atomistic methods for the analysis of InAs/GaAs quantum dots

    DEFF Research Database (Denmark)

    Barettin, D.; Pecchia, A.; Penazzi, G.

    2011-01-01

    We present a comparison of continuum k · p and atomistic empirical Tight Binding methods for the analysis of the optoelectronic properties of InAs/GaAs quantum dots.......We present a comparison of continuum k · p and atomistic empirical Tight Binding methods for the analysis of the optoelectronic properties of InAs/GaAs quantum dots....

  1. FUNDAMENTALS OF BIOMECHANICS

    Directory of Open Access Journals (Sweden)

    Duane Knudson

    2007-09-01

    Full Text Available DESCRIPTION This book provides a broad and in-depth theoretical and practical description of the fundamental concepts in understanding biomechanics in the qualitative analysis of human movement. PURPOSE The aim is to bring together up-to-date biomechanical knowledge with expert application knowledge. Extensive referencing for students is also provided. FEATURES This textbook is divided into 12 chapters within four parts, including a lab activities section at the end. The division is as follows: Part 1 Introduction: 1.Introduction to biomechanics of human movement; 2.Fundamentals of biomechanics and qualitative analysis; Part 2 Biological/Structural Bases: 3.Anatomical description and its limitations; 4.Mechanics of the musculoskeletal system; Part 3 Mechanical Bases: 5.Linear and angular kinematics; 6.Linear kinetics; 7.Angular kinetics; 8.Fluid mechanics; Part 4 Application of Biomechanics in Qualitative Analysis :9.Applying biomechanics in physical education; 10.Applying biomechanics in coaching; 11.Applying biomechanics in strength and conditioning; 12.Applying biomechanics in sports medicine and rehabilitation. AUDIENCE This is an important reading for both student and educators in the medicine, sport and exercise-related fields. For the researcher and lecturer it would be a helpful guide to plan and prepare more detailed experimental designs or lecture and/or laboratory classes in exercise and sport biomechanics. ASSESSMENT The text provides a constructive fundamental resource for biomechanics, exercise and sport-related students, teachers and researchers as well as anyone interested in understanding motion. It is also very useful since being clearly written and presenting several ways of examples of the application of biomechanics to help teach and apply biomechanical variables and concepts, including sport-related ones

  2. First-Principles Approach to Model Electrochemical Reactions: Understanding the Fundamental Mechanisms behind Mg Corrosion

    Science.gov (United States)

    Surendralal, Sudarsan; Todorova, Mira; Finnis, Michael W.; Neugebauer, Jörg

    2018-06-01

    Combining concepts of semiconductor physics and corrosion science, we develop a novel approach that allows us to perform ab initio calculations under controlled potentiostat conditions for electrochemical systems. The proposed approach can be straightforwardly applied in standard density functional theory codes. To demonstrate the performance and the opportunities opened by this approach, we study the chemical reactions that take place during initial corrosion at the water-Mg interface under anodic polarization. Based on this insight, we derive an atomistic model that explains the origin of the anodic hydrogen evolution.

  3. Mathematical analysis fundamentals

    CERN Document Server

    Bashirov, Agamirza

    2014-01-01

    The author's goal is a rigorous presentation of the fundamentals of analysis, starting from elementary level and moving to the advanced coursework. The curriculum of all mathematics (pure or applied) and physics programs include a compulsory course in mathematical analysis. This book will serve as can serve a main textbook of such (one semester) courses. The book can also serve as additional reading for such courses as real analysis, functional analysis, harmonic analysis etc. For non-math major students requiring math beyond calculus, this is a more friendly approach than many math-centric o

  4. Fundamentals of semiconductor devices

    CERN Document Server

    Lindmayer, Joseph

    1965-01-01

    Semiconductor properties ; semiconductor junctions or diodes ; transistor fundamentals ; inhomogeneous impurity distributions, drift or graded-base transistors ; high-frequency properties of transistors ; band structure of semiconductors ; high current densities and mechanisms of carrier transport ; transistor transient response and recombination processes ; surfaces, field-effect transistors, and composite junctions ; additional semiconductor characteristics ; additional semiconductor devices and microcircuits ; more metal, insulator, and semiconductor combinations for devices ; four-pole parameters and configuration rotation ; four-poles of combined networks and devices ; equivalent circuits ; the error function and its properties ; Fermi-Dirac statistics ; useful physical constants.

  5. Fundamentals of radiological protection

    International Nuclear Information System (INIS)

    Charles, M.W.; Wells, J.; Mill, A.J.

    1978-04-01

    A brief review is presented of the early and late effects of ionising radiation on man, with particular emphasis on those aspects of importance in radiological protection. The terminology and dose response curves, are explained. Early effects on cells, tissues and whole organs are discussed. Late somatic effects considered include cancer and life-span shortening. Genetic effects are examined. The review is the third of a series of reports which present the fundamentals necessary for an understanding of the basis of regulatory criteria, such as those of the ICRP. (u.K.)

  6. Fundamental concepts of mathematics

    CERN Document Server

    Goodstein, R L

    Fundamental Concepts of Mathematics, 2nd Edition provides an account of some basic concepts in modern mathematics. The book is primarily intended for mathematics teachers and lay people who wants to improve their skills in mathematics. Among the concepts and problems presented in the book include the determination of which integral polynomials have integral solutions; sentence logic and informal set theory; and why four colors is enough to color a map. Unlike in the first edition, the second edition provides detailed solutions to exercises contained in the text. Mathematics teachers and people

  7. Fundamental composite electroweak dynamics

    DEFF Research Database (Denmark)

    Arbey, Alexandre; Cacciapaglia, Giacomo; Cai, Haiying

    2017-01-01

    Using the recent joint results from the ATLAS and CMS collaborations on the Higgs boson, we determine the current status of composite electroweak dynamics models based on the expected scalar sector. Our analysis can be used as a minimal template for a wider class of models between the two limitin...... space at the effective Lagrangian level. We show that a wide class of models of fundamental composite electroweak dynamics are still compatible with the present constraints. The results are relevant for the ongoing and future searches at the Large Hadron Collider....

  8. Fundamentals of Project Management

    CERN Document Server

    Heagney, Joseph

    2011-01-01

    With sales of more than 160,000 copies, Fundamentals of Project Management has helped generations of project managers navigate the ins and outs of every aspect of this complex discipline. Using a simple step-by-step approach, the book is the perfect introduction to project management tools, techniques, and concepts. Readers will learn how to: ò Develop a mission statement, vision, goals, and objectives ò Plan the project ò Create the work breakdown structure ò Produce a workable schedule ò Understand earned value analysis ò Manage a project team ò Control and evaluate progress at every stage.

  9. Fundamentals of calculus

    CERN Document Server

    Morris, Carla C

    2015-01-01

    Fundamentals of Calculus encourages students to use power, quotient, and product rules for solutions as well as stresses the importance of modeling skills.  In addition to core integral and differential calculus coverage, the book features finite calculus, which lends itself to modeling and spreadsheets.  Specifically, finite calculus is applied to marginal economic analysis, finance, growth, and decay.  Includes: Linear Equations and FunctionsThe DerivativeUsing the Derivative Exponential and Logarithmic Functions Techniques of DifferentiationIntegral CalculusIntegration TechniquesFunctions

  10. Fundamentals of attosecond optics

    CERN Document Server

    Chang, Zenghu

    2011-01-01

    Attosecond optical pulse generation, along with the related process of high-order harmonic generation, is redefining ultrafast physics and chemistry. A practical understanding of attosecond optics requires significant background information and foundational theory to make full use of these cutting-edge lasers and advance the technology toward the next generation of ultrafast lasers. Fundamentals of Attosecond Optics provides the first focused introduction to the field. The author presents the underlying concepts and techniques required to enter the field, as well as recent research advances th

  11. Scientific and technological fundamentals

    International Nuclear Information System (INIS)

    Roethemeyer, H.

    1991-01-01

    Specific ultimate repositories in a given geological formation have to be assessed on the basis of a safety analysis, taking into account the site specifics of the repository system 'Overall geological situation - ultimate disposal facility - waste forms'. The fundamental possibilities and limits of waste disposal are outlined. Orientation values up to about 10 6 years are derived for the isolation potential of ultimate disposal mines, and about 10 4 years for the calculation of effects of emplaced radioactive wastes also on man. (DG) [de

  12. Fundamental of biomedical engineering

    CERN Document Server

    Sawhney, GS

    2007-01-01

    About the Book: A well set out textbook explains the fundamentals of biomedical engineering in the areas of biomechanics, biofluid flow, biomaterials, bioinstrumentation and use of computing in biomedical engineering. All these subjects form a basic part of an engineer''s education. The text is admirably suited to meet the needs of the students of mechanical engineering, opting for the elective of Biomedical Engineering. Coverage of bioinstrumentation, biomaterials and computing for biomedical engineers can meet the needs of the students of Electronic & Communication, Electronic & Instrumenta

  13. Fundamental formulas of physics

    CERN Document Server

    1960-01-01

    The republication of this book, unabridged and corrected, fills the need for a comprehensive work on fundamental formulas of mathematical physics. It ranges from simple operations to highly sophisticated ones, all presented most lucidly with terms carefully defined and formulas given completely. In addition to basic physics, pertinent areas of chemistry, astronomy, meteorology, biology, and electronics are also included.This is no mere listing of formulas, however. Mathematics is integrated into text, for the most part, so that each chapter stands as a brief summary or even short textbook of

  14. Fundamentals of Cavitation

    CERN Document Server

    Franc, Jean-Pierre

    2005-01-01

    The present book is aimed at providing a comprehensive presentation of cavitation phenomena in liquid flows. It is further backed up by the experience, both experimental and theoretical, of the authors whose expertise has been internationally recognized. A special effort is made to place the various methods of investigation in strong relation with the fundamental physics of cavitation, enabling the reader to treat specific problems independently. Furthermore, it is hoped that a better knowledge of the cavitation phenomenon will allow engineers to create systems using it positively. Examples in the literature show the feasibility of this approach.

  15. Fundamentals of magnetism

    CERN Document Server

    Getzlaff, Mathias

    2007-01-01

    In the last decade a tremendous progress has taken place in understanding the basis of magnetism, especially in reduced dimensions. In the first part, the fundamentals of magnetism are conveyed for atoms and bulk-like solid-state systems providing a basis for the understanding of new phenomena which exclusively occur in low-dimensional systems as the giant magneto resistance. This wide field is discussed in the second part and illustrated by copious examples. This textbook is particularly suitable for graduate students in physical and materials sciences. It includes numerous examples, exercises, and references.

  16. DOE fundamentals handbook: Chemistry

    International Nuclear Information System (INIS)

    1993-01-01

    The Chemistry Handbook was developed to assist nuclear facility operating contractors in providing operators, maintenance personnel, and the technical staff with the necessary fundamentals training to ensure a basic understanding of chemistry. The handbook includes information on the atomic structure of matter; chemical bonding; chemical equations; chemical interactions involved with corrosion processes; water chemistry control, including the principles of water treatment; the hazards of chemicals and gases, and basic gaseous diffusion processes. This information will provide personnel with a foundation for understanding the chemical properties of materials and the way these properties can impose limitations on the operation of equipment and systems

  17. Electronic circuits fundamentals & applications

    CERN Document Server

    Tooley, Mike

    2015-01-01

    Electronics explained in one volume, using both theoretical and practical applications.New chapter on Raspberry PiCompanion website contains free electronic tools to aid learning for students and a question bank for lecturersPractical investigations and questions within each chapter help reinforce learning Mike Tooley provides all the information required to get to grips with the fundamentals of electronics, detailing the underpinning knowledge necessary to appreciate the operation of a wide range of electronic circuits, including amplifiers, logic circuits, power supplies and oscillators. The

  18. Fundamentals of photonics

    CERN Document Server

    Saleh, Bahaa E A

    2007-01-01

    Now in a new full-color edition, Fundamentals of Photonics, Second Edition is a self-contained and up-to-date introductory-level textbook that thoroughly surveys this rapidly expanding area of engineering and applied physics. Featuring a logical blend of theory and applications, coverage includes detailed accounts of the primary theories of light, including ray optics, wave optics, electromagnetic optics, and photon optics, as well as the interaction of photons and atoms, and semiconductor optics. Presented at increasing levels of complexity, preliminary sections build toward more advan

  19. DOE fundamentals handbook: Chemistry

    International Nuclear Information System (INIS)

    1993-01-01

    This handbook was developed to assist nuclear facility operating contractors in providing operators, maintenance personnel, and the technical staff with the necessary fundamentals training to ensure a basic understanding of chemistry. This volume contains the following modules: reactor water chemistry (effects of radiation on water chemistry, chemistry parameters), principles of water treatment (purpose; treatment processes [ion exchange]; dissolved gases, suspended solids, and pH control; water purity), and hazards of chemicals and gases (corrosives [acids, alkalies], toxic compounds, compressed gases, flammable/combustible liquids)

  20. Ionic diffusion in quartz studied by transport measurements, SIMS and atomistic simulations

    International Nuclear Information System (INIS)

    Sartbaeva, Asel; Wells, Stephen A; Redfern, Simon A T; Hinton, Richard W; Reed, Stephen J B

    2005-01-01

    Ionic diffusion in the quartz-β-eucryptite system is studied by DC transport measurements, SIMS and atomistic simulations. Transport data show a large transient increase in ionic current at the α-β phase transition of quartz (the Hedvall effect). The SIMS data indicate two diffusion processes, one involving rapid Li + motion and the other involving penetration of Al and Li atoms into quartz at the phase transition. Atomistic simulations explain why the fine microstructure of twin domain walls in quartz near the transition does not hinder Li + diffusion

  1. Atomistic modeling of BN nanofillers for mechanical and thermal properties: a review.

    Science.gov (United States)

    Kumar, Rajesh; Parashar, Avinash

    2016-01-07

    Due to their exceptional mechanical properties, thermal conductivity and a wide band gap (5-6 eV), boron nitride nanotubes and nanosheets have promising applications in the field of engineering and biomedical science. Accurate modeling of failure or fracture in a nanomaterial inherently involves coupling of atomic domains of cracks and voids as well as a deformation mechanism originating from grain boundaries. This review highlights the recent progress made in the atomistic modeling of boron nitride nanofillers. Continuous improvements in computational power have made it possible to study the structural properties of these nanofillers at the atomistic scale.

  2. Testing Our Fundamental Assumptions

    Science.gov (United States)

    Kohler, Susanna

    2016-06-01

    Science is all about testing the things we take for granted including some of the most fundamental aspects of how we understand our universe. Is the speed of light in a vacuum the same for all photons regardless of their energy? Is the rest mass of a photon actually zero? A series of recent studies explore the possibility of using transient astrophysical sources for tests!Explaining Different Arrival TimesArtists illustration of a gamma-ray burst, another extragalactic transient, in a star-forming region. [NASA/Swift/Mary Pat Hrybyk-Keith and John Jones]Suppose you observe a distant transient astrophysical source like a gamma-ray burst, or a flare from an active nucleus and two photons of different energies arrive at your telescope at different times. This difference in arrival times could be due to several different factors, depending on how deeply you want to question some of our fundamental assumptions about physics:Intrinsic delayThe photons may simply have been emitted at two different times by the astrophysical source.Delay due to Lorentz invariance violationPerhaps the assumption that all massless particles (even two photons with different energies) move at the exact same velocity in a vacuum is incorrect.Special-relativistic delayMaybe there is a universal speed for massless particles, but the assumption that photons have zero rest mass is wrong. This, too, would cause photon velocities to be energy-dependent.Delay due to gravitational potentialPerhaps our understanding of the gravitational potential that the photons experience as they travel is incorrect, also causing different flight times for photons of different energies. This would mean that Einsteins equivalence principle, a fundamental tenet of general relativity (GR), is incorrect.If we now turn this problem around, then by measuring the arrival time delay between photons of different energies from various astrophysical sources the further away, the better we can provide constraints on these

  3. STEP and fundamental physics

    Science.gov (United States)

    Overduin, James; Everitt, Francis; Worden, Paul; Mester, John

    2012-09-01

    The Satellite Test of the Equivalence Principle (STEP) will advance experimental limits on violations of Einstein's equivalence principle from their present sensitivity of two parts in 1013 to one part in 1018 through multiple comparison of the motions of four pairs of test masses of different compositions in a drag-free earth-orbiting satellite. We describe the experiment, its current status and its potential implications for fundamental physics. Equivalence is at the heart of general relativity, our governing theory of gravity and violations are expected in most attempts to unify this theory with the other fundamental interactions of physics, as well as in many theoretical explanations for the phenomenon of dark energy in cosmology. Detection of such a violation would be equivalent to the discovery of a new force of nature. A null result would be almost as profound, pushing upper limits on any coupling between standard-model fields and the new light degrees of freedom generically predicted by these theories down to unnaturally small levels.

  4. STEP and fundamental physics

    International Nuclear Information System (INIS)

    Overduin, James; Everitt, Francis; Worden, Paul; Mester, John

    2012-01-01

    The Satellite Test of the Equivalence Principle (STEP) will advance experimental limits on violations of Einstein's equivalence principle from their present sensitivity of two parts in 10 13 to one part in 10 18 through multiple comparison of the motions of four pairs of test masses of different compositions in a drag-free earth-orbiting satellite. We describe the experiment, its current status and its potential implications for fundamental physics. Equivalence is at the heart of general relativity, our governing theory of gravity and violations are expected in most attempts to unify this theory with the other fundamental interactions of physics, as well as in many theoretical explanations for the phenomenon of dark energy in cosmology. Detection of such a violation would be equivalent to the discovery of a new force of nature. A null result would be almost as profound, pushing upper limits on any coupling between standard-model fields and the new light degrees of freedom generically predicted by these theories down to unnaturally small levels. (paper)

  5. Quivers, words and fundamentals

    International Nuclear Information System (INIS)

    Mattioli, Paolo; Ramgoolam, Sanjaye

    2015-01-01

    A systematic study of holomorphic gauge invariant operators in general N=1 quiver gauge theories, with unitary gauge groups and bifundamental matter fields, was recently presented in http://dx.doi.org/10.1007/JHEP04(2013)094. For large ranks a simple counting formula in terms of an infinite product was given. We extend this study to quiver gauge theories with fundamental matter fields, deriving an infinite product form for the refined counting in these cases. The infinite products are found to be obtained from substitutions in a simple building block expressed in terms of the weighted adjacency matrix of the quiver. In the case without fundamentals, it is a determinant which itself is found to have a counting interpretation in terms of words formed from partially commuting letters associated with simple closed loops in the quiver. This is a new relation between counting problems in gauge theory and the Cartier-Foata monoid. For finite ranks of the unitary gauge groups, the refined counting is given in terms of expressions involving Littlewood-Richardson coefficients.

  6. Scalable and portable visualization of large atomistic datasets

    Science.gov (United States)

    Sharma, Ashish; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya

    2004-10-01

    A scalable and portable code named Atomsviewer has been developed to interactively visualize a large atomistic dataset consisting of up to a billion atoms. The code uses a hierarchical view frustum-culling algorithm based on the octree data structure to efficiently remove atoms outside of the user's field-of-view. Probabilistic and depth-based occlusion-culling algorithms then select atoms, which have a high probability of being visible. Finally a multiresolution algorithm is used to render the selected subset of visible atoms at varying levels of detail. Atomsviewer is written in C++ and OpenGL, and it has been tested on a number of architectures including Windows, Macintosh, and SGI. Atomsviewer has been used to visualize tens of millions of atoms on a standard desktop computer and, in its parallel version, up to a billion atoms. Program summaryTitle of program: Atomsviewer Catalogue identifier: ADUM Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADUM Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Computer for which the program is designed and others on which it has been tested: 2.4 GHz Pentium 4/Xeon processor, professional graphics card; Apple G4 (867 MHz)/G5, professional graphics card Operating systems under which the program has been tested: Windows 2000/XP, Mac OS 10.2/10.3, SGI IRIX 6.5 Programming languages used: C++, C and OpenGL Memory required to execute with typical data: 1 gigabyte of RAM High speed storage required: 60 gigabytes No. of lines in the distributed program including test data, etc.: 550 241 No. of bytes in the distributed program including test data, etc.: 6 258 245 Number of bits in a word: Arbitrary Number of processors used: 1 Has the code been vectorized or parallelized: No Distribution format: tar gzip file Nature of physical problem: Scientific visualization of atomic systems Method of solution: Rendering of atoms using computer graphic techniques, culling algorithms for data

  7. Fundamentals of Structural Engineering

    CERN Document Server

    Connor, Jerome J

    2013-01-01

    Fundamentals of Structural Engineering provides a balanced, seamless treatment of both classic, analytic methods and contemporary, computer-based techniques for conceptualizing and designing a structure. The book’s principle goal is to foster an intuitive understanding of structural behavior based on problem solving experience for students of civil engineering and architecture who have been exposed to the basic concepts of engineering mechanics and mechanics of materials. Making it distinct from many other undergraduate textbooks, the authors of this text recognize the notion that engineers reason about behavior using simple models and intuition they acquire through problem solving. The approach adopted in this text develops this type of intuition  by presenting extensive, realistic problems and case studies together with computer simulation, which allows rapid exploration of  how a structure responds to changes in geometry and physical parameters. This book also: Emphasizes problem-based understanding of...

  8. Digital Fourier analysis fundamentals

    CERN Document Server

    Kido, Ken'iti

    2015-01-01

    This textbook is a thorough, accessible introduction to digital Fourier analysis for undergraduate students in the sciences. Beginning with the principles of sine/cosine decomposition, the reader walks through the principles of discrete Fourier analysis before reaching the cornerstone of signal processing: the Fast Fourier Transform. Saturated with clear, coherent illustrations, "Digital Fourier Analysis - Fundamentals" includes practice problems and thorough Appendices for the advanced reader. As a special feature, the book includes interactive applets (available online) that mirror the illustrations.  These user-friendly applets animate concepts interactively, allowing the user to experiment with the underlying mathematics. For example, a real sine signal can be treated as a sum of clockwise and counter-clockwise rotating vectors. The applet illustration included with the book animates the rotating vectors and the resulting sine signal. By changing parameters such as amplitude and frequency, the reader ca...

  9. Fundamentals of sustainable neighbourhoods

    CERN Document Server

    Friedman, Avi

    2015-01-01

    This book introduces architects, engineers, builders, and urban planners to a range of design principles of sustainable communities and illustrates them with outstanding case studies. Drawing on the author’s experience as well as local and international case studies, Fundamentals of Sustainable Neighbourhoods presents planning concepts that minimize developments' carbon footprint through compact communities, adaptable and expandable dwellings, adaptable landscapes, and smaller-sized yet quality-designed housing. This book also: Examines in-depth global strategies for minimizing the residential carbon footprint, including district heating, passive solar gain, net-zero residences, as well as preserving the communities' natural assets Reconsiders conceptual approaches in building design and urban planning to promote a better connection between communities and nature Demonstrates practical applications of green architecture Focuses on innovative living spaces in urban environments

  10. Fundamental partial compositeness

    CERN Document Server

    Sannino, Francesco

    2016-11-07

    We construct renormalizable Standard Model extensions, valid up to the Planck scale, that give a composite Higgs from a new fundamental strong force acting on fermions and scalars. Yukawa interactions of these particles with Standard Model fermions realize the partial compositeness scenario. Successful models exist because gauge quantum numbers of Standard Model fermions admit a minimal enough 'square root'. Furthermore, right-handed SM fermions have an SU(2)$_R$-like structure, yielding a custodially-protected composite Higgs. Baryon and lepton numbers arise accidentally. Standard Model fermions acquire mass at tree level, while the Higgs potential and flavor violations are generated by quantum corrections. We further discuss accidental symmetries and other dynamical features stemming from the new strongly interacting scalars. If the same phenomenology can be obtained from models without our elementary scalars, they would reappear as composite states.

  11. Theory of fundamental interactions

    International Nuclear Information System (INIS)

    Pestov, A.B.

    1992-01-01

    In the present article the theory of fundamental interactions is derived in a systematic way from the first principles. In the developed theory there is no separation between space-time and internal gauge space. Main equations for basic fields are derived. In is shown that the theory satisfies the correspondence principle and gives rise to new notions in the considered region. In particular, the conclusion is made about the existence of particles which are characterized not only by the mass, spin, charge but also by the moment of inertia. These are rotating particles, the particles which represent the notion of the rigid body on the microscopical level and give the key for understanding strong interactions. The main concepts and dynamical laws for these particles are formulated. The basic principles of the theory may be examined experimentally not in the distant future. 29 refs

  12. Fundamentals of Geophysics

    Science.gov (United States)

    Lowrie, William

    1997-10-01

    This unique textbook presents a comprehensive overview of the fundamental principles of geophysics. Unlike most geophysics textbooks, it combines both the applied and theoretical aspects to the subject. The author explains complex geophysical concepts using abundant diagrams, a simplified mathematical treatment, and easy-to-follow equations. After placing the Earth in the context of the solar system, he describes each major branch of geophysics: gravitation, seismology, dating, thermal and electrical properties, geomagnetism, paleomagnetism and geodynamics. Each chapter begins with a summary of the basic physical principles, and a brief account of each topic's historical evolution. The book will satisfy the needs of intermediate-level earth science students from a variety of backgrounds, while at the same time preparing geophysics majors for continued study at a higher level.

  13. Fundamentals of PIXE analysis

    International Nuclear Information System (INIS)

    Ishii, Keizo

    1997-01-01

    Elemental analysis based on the particle induced x-ray emission (PIXE) is a novel technique to analyze trace elements. It is a very simple method, its sensitivity is very high, multiple elements in a sample can be simultaneously analyzed and a few 10 μg of a sample is enough to be analyzed. Owing to these characteristics, the PIXE analysis is now used in many fields (e.g. biology, medicine, dentistry, environmental pollution, archaeology, culture assets etc.). Fundamentals of the PIXE analysis are described here: the production of characteristic x-rays and inner shell ionization by heavy charged particles, the continuous background in PIXE spectrum, quantitative formulae of the PIXE analysis, the detection limit of PIXE analysis, etc. (author)

  14. Automotive electronics design fundamentals

    CERN Document Server

    Zaman, Najamuz

    2015-01-01

    This book explains the topology behind automotive electronics architectures and examines how they can be profoundly augmented with embedded controllers. These controllers serve as the core building blocks of today’s vehicle electronics. Rather than simply teaching electrical basics, this unique resource focuses on the fundamental concepts of vehicle electronics architecture, and details the wide variety of Electronic Control Modules (ECMs) that enable the increasingly sophisticated "bells & whistles" of modern designs.  A must-have for automotive design engineers, technicians working in automotive electronics repair centers and students taking automotive electronics courses, this guide bridges the gap between academic instruction and industry practice with clear, concise advice on how to design and optimize automotive electronics with embedded controllers.

  15. Fundamental partial compositeness

    International Nuclear Information System (INIS)

    Sannino, Francesco; Strumia, Alessandro; Tesi, Andrea; Vigiani, Elena

    2016-01-01

    We construct renormalizable Standard Model extensions, valid up to the Planck scale, that give a composite Higgs from a new fundamental strong force acting on fermions and scalars. Yukawa interactions of these particles with Standard Model fermions realize the partial compositeness scenario. Under certain assumptions on the dynamics of the scalars, successful models exist because gauge quantum numbers of Standard Model fermions admit a minimal enough ‘square root’. Furthermore, right-handed SM fermions have an SU(2)_R-like structure, yielding a custodially-protected composite Higgs. Baryon and lepton numbers arise accidentally. Standard Model fermions acquire mass at tree level, while the Higgs potential and flavor violations are generated by quantum corrections. We further discuss accidental symmetries and other dynamical features stemming from the new strongly interacting scalars. If the same phenomenology can be obtained from models without our elementary scalars, they would reappear as composite states.

  16. Fundamentals of quantum mechanics

    CERN Document Server

    House, J E

    2017-01-01

    Fundamentals of Quantum Mechanics, Third Edition is a clear and detailed introduction to quantum mechanics and its applications in chemistry and physics. All required math is clearly explained, including intermediate steps in derivations, and concise review of the math is included in the text at appropriate points. Most of the elementary quantum mechanical models-including particles in boxes, rigid rotor, harmonic oscillator, barrier penetration, hydrogen atom-are clearly and completely presented. Applications of these models to selected “real world” topics are also included. This new edition includes many new topics such as band theory and heat capacity of solids, spectroscopy of molecules and complexes (including applications to ligand field theory), and small molecules of astrophysical interest.

  17. Fundamentals of phosphors

    CERN Document Server

    Yen, William M; Yamamoto, Hajime

    2006-01-01

    Drawing from the second edition of the best-selling Handbook of Phosphors, Fundamentals of Phosphors covers the principles and mechanisms of luminescence in detail and surveys the primary phosphor materials as well as their optical properties. The book addresses cutting-edge developments in phosphor science and technology including oxynitride phosphors and the impact of lanthanide level location on phosphor performance.Beginning with an explanation of the physics underlying luminescence mechanisms in solids, the book goes on to interpret various luminescence phenomena in inorganic and organic materials. This includes the interpretation of the luminescence of recently developed low-dimensional systems, such as quantum wells and dots. The book also discusses the excitation mechanisms by cathode-ray and ionizing radiation and by electric fields to produce electroluminescence. The book classifies phosphor materials according to the type of luminescence centers employed or the class of host materials used and inte...

  18. Fundamentals of thinking, patterns

    Science.gov (United States)

    Gafurov, O. M.; Gafurov, D. O.; Syryamkin, V. I.

    2018-05-01

    The authors analyze the fundamentals of thinking and propose to consider a model of the brain based on the presence of magnetic properties of gliacytes (Schwann cells) because of their oxygen saturation (oxygen has paramagnetic properties). The authors also propose to take into account the motion of electrical discharges through synapses causing electric and magnetic fields as well as additional effects such as paramagnetic resonance, which allows combining multisensory object-related information located in different parts of the brain. Therefore, the events of the surrounding world are reflected and remembered in the cortex columns, thus, creating isolated subnets with altered magnetic properties (patterns) and subsequently participate in recognition of objects, form a memory, and so on. The possibilities for the pattern-based thinking are based on the practical experience of applying methods and technologies of artificial neural networks in the form of a neuroemulator and neuromorphic computing devices.

  19. Atomistic Origins of High Capacity and High Structural Stability of Polymer-Derived SiOC Anode Materials.

    Science.gov (United States)

    Sun, Hong; Zhao, Kejie

    2017-10-11

    Capacity and structural stability are often mutually exclusive properties of electrodes in Li-ion batteries (LIBs): a gain in capacity is usually accompanied by the undesired large volumetric change of the host material upon lithiation. Polymer-derived ceramics, such as silicon oxycarbide (SiOC) of hybrid Si-O-C bonds, show an exceptional combination of high capacity and superior structural stability. We investigate the atomistic origins of the unique chemomechanical performance of carbon-rich SiOC using the first-principles theoretical approach. The atomic model of SiOC is composed of continuous Si-O-C units caged by a graphene-like cellular network and percolated nanovoids. The segregated sp 2 carbon network serves as the backbone to maintain the structural stability of the lattice. Li insertion is first absorbed at the nanovoid sites, and then it is accommodated by the SiOC tetrahedral units, excess C atoms, and topological defects at the edge of or within the segregated carbon network. SiOC expands up to 22% in volumetric strain at the fully lithiated capacity of 1230 mA h/g. We examine in great detail the evolution of the microscopic features of the SiOC molecule in the course of Li reactions. The first-principles modeling provides a fundamental understanding of the physicochemical properties of Si-based glass ceramics for their application in LIBs.

  20. From empirical to ab initio: transferable potentials in the atomistic simulation of amorphous carbons

    International Nuclear Information System (INIS)

    Marks, N.A.; Goringe, C.M.; McKenzie, D.R.; McCulloch, D.G.; Royal Melbourne Institute of Technology University, Melbourne, VIC

    2000-01-01

    Full text: Silicon is often described as the prototype covalent material, and when it comes to developing atomistic models this situation is well described by the sentiment that 'everything works for silicon'. The same cannot be said for carbon though, where the interaction potential has always proved problematical, be it with empirical, tight-binding or ab initio methods. Thus far the most decisive contributions to understanding amorphous carbon networks have come from ab initio simulations using the Car-Parrinello method, where the fully quantum treatment of the valence electrons has provided unexpected insight into the local structure. However such first principles calculations are restricted spatially and temporally to systems with approximately 100 atoms and times of order one picosecond. There is therefore demand for less expensive techniques capable of resolving important questions whose solution can only to found with larger simulations running for longer times. In the case of tetrahedral amorphous carbon, such issues include the release of compressive stress through annealing, the origin of graphitic surface layers and the nature of the film growth process and thermal spike. Against this background tight-binding molecular dynamics has emerged as a popular alternative to first principles methods, and our group has an ongoing program to understand film growth using one of the efficient variants of tight-binding. Another direction of research is a new empirical potential based on the Environment Dependent Interaction Potential (EDIP) recently developed for silicon. The EDIP approach represents a promising direction for empirical potentials through its use of ab initio data to motivate the functional form as well as the more conventional parametrisation. By inverting ab initio cohesive energy curves the authors of EDIP arrived at a pair potential expression which reduces to the well-known Stillinger-Weber form at integer coordination, while providing

  1. Elucidating the atomistic mechanisms underpinning plasticity in Li-Si nanostructures

    Science.gov (United States)

    Yan, Xin; Gouissem, Afif; Guduru, Pradeep R.; Sharma, Pradeep

    2017-10-01

    Amorphous lithium-silicon (a-Li-Si), especially in nanostructure form, is an attractive high-capacity anode material for next-generation Li-ion batteries. During cycles of charging and discharging, a-Li-Si undergoes substantive inelastic deformation and exhibits microcracking. The mechanical response to repeated lithiation-delithiation eventually results in the loss of electrical contact and consequent decrease of capacity, thus underscoring the importance of studying the plasticity of a-Li-Si nanostructures. In recent years, a variety of phenomenological continuum theories have been introduced that purport to model plasticity and the electro-chemo-mechanical behavior of a-Li-Si. Unfortunately, the micromechanisms and atomistic considerations underlying plasticity in Li-Si material are not yet fully understood and this impedes the development of physics-based constitutive models. Conventional molecular dynamics, although extensively used to study this material, is grossly inadequate to resolve this matter. As is well known, conventional molecular dynamics simulations can only address phenomena with characteristic time scales of (at most) a microsecond. Accordingly, in such simulations, the mechanical behavior is deduced under conditions of very high strain rates (usually, 108s-1 or even higher). This limitation severely impacts a realistic assessment of rate-dependent effects. In this work, we attempt to circumvent the time-scale bottleneck of conventional molecular dynamics and provide novel insights into the mechanisms underpinning plastic deformation of Li-Si nanostructures. We utilize an approach that allows imposition of slow strain rates and involves the employment of a new and recently developed potential energy surface sampling method—the so-called autonomous basin climbing—to identify the local minima in the potential energy surface. Combined with other techniques, such as nudged elastic band, kinetic Monte Carlo and transition state theory, we assess

  2. Atomistic Modeling of Ion Conduction through the Voltage-Sensing Domain of the Shaker K+ Ion Channel.

    Science.gov (United States)

    Wood, Mona L; Freites, J Alfredo; Tombola, Francesco; Tobias, Douglas J

    2017-04-20

    Voltage-sensing domains (VSDs) sense changes in the membrane electrostatic potential and, through conformational changes, regulate a specific function. The VSDs of wild-type voltage-dependent K + , Na + , and Ca 2+ channels do not conduct ions, but they can become ion-permeable through pathological mutations in the VSD. Relatively little is known about the underlying mechanisms of conduction through VSDs. The most detailed studies have been performed on Shaker K + channel variants in which ion conduction through the VSD is manifested in electrophysiology experiments as a voltage-dependent inward current, the so-called omega current, which appears when the VSDs are in their resting state conformation. Only monovalent cations appear to permeate the Shaker VSD via a pathway that is believed to be, at least in part, the same as that followed by the S4 basic side chains during voltage-dependent activation. We performed μs-time scale atomistic molecular dynamics simulations of a cation-conducting variant of the Shaker VSD under applied electric fields in an experimentally validated resting-state conformation, embedded in a lipid bilayer surrounded by solutions containing guanidinium chloride or potassium chloride. Our simulations provide insights into the Shaker VSD permeation pathway, the protein-ion interactions that control permeation kinetics, and the mechanism of voltage-dependent activation of voltage-gated ion channels.

  3. On the use of atomistic simulations to aid bulk metallic glasses structural elucidation with solid-state NMR.

    Science.gov (United States)

    Ferreira, Ary R; Rino, José P

    2017-08-24

    Solid-state nuclear magnetic resonance (ssNMR) experimental 27 Al metallic shifts reported in the literature for bulk metallic glasses (BMGs) were revisited in the light of state-of-the-art atomistic simulations. In a consistent way, the Gauge-Including Projector Augmented-Wave (GIPAW) method was applied in conjunction with classical molecular dynamics (CMD). A series of Zr-Cu-Al alloys with low Al concentrations were selected as case study systems, for which realistic CMD derived structural models were used for a short- and medium-range order mining. That initial procedure allowed the detection of trends describing changes on the microstructure of the material upon Al alloying, which in turn were used to guide GIPAW calculations with a set of abstract systems in the context of ssNMR. With essential precision and accuracy, the ab initio simulations also yielded valuable trends from the electronic structure point of view, which enabled an overview of the bonding nature of Al-centered clusters as well as its influence on the experimental ssNMR outcomes. The approach described in this work might promote the use of ssNMR spectroscopy in research on glassy metals. Moreover, the results presented demonstrate the possibility to expand the applications of this technique, with deeper insight into nuclear interactions and less speculative assignments.

  4. Adaptive resolution simulation of an atomistic DNA molecule in MARTINI salt solution

    NARCIS (Netherlands)

    Zavadlav, J.; Podgornik, R.; Melo, M.n.; Marrink, S.j.; Praprotnik, M.

    2016-01-01

    We present a dual-resolution model of a deoxyribonucleic acid (DNA) molecule in a bathing solution, where we concurrently couple atomistic bundled water and ions with the coarse-grained MAR- TINI model of the solvent. We use our fine-grained salt solution model as a solvent in the inner shell

  5. Atomistic simulation studies of iron sulphide, platinum antimonide and platinum arsenide

    CSIR Research Space (South Africa)

    Ngoepe, PE

    2005-09-01

    Full Text Available The authors present the results of atomistic simulations using derived interatomic potentials for the pyrite-structured metal chalcogenides FeS2, PtSb2 and PtAs2. Structural and elastic constants were calculated and compared with experimental...

  6. Crystalline cellulose elastic modulus predicted by atomistic models of uniform deformation and nanoscale indentation

    Science.gov (United States)

    Xiawa Wu; Robert J. Moon; Ashlie Martini

    2013-01-01

    The elastic modulus of cellulose Iß in the axial and transverse directions was obtained from atomistic simulations using both the standard uniform deformation approach and a complementary approach based on nanoscale indentation. This allowed comparisons between the methods and closer connectivity to experimental measurement techniques. A reactive...

  7. Robust mode space approach for atomistic modeling of realistically large nanowire transistors

    Science.gov (United States)

    Huang, Jun Z.; Ilatikhameneh, Hesameddin; Povolotskyi, Michael; Klimeck, Gerhard

    2018-01-01

    Nanoelectronic transistors have reached 3D length scales in which the number of atoms is countable. Truly atomistic device representations are needed to capture the essential functionalities of the devices. Atomistic quantum transport simulations of realistically extended devices are, however, computationally very demanding. The widely used mode space (MS) approach can significantly reduce the numerical cost, but a good MS basis is usually very hard to obtain for atomistic full-band models. In this work, a robust and parallel algorithm is developed to optimize the MS basis for atomistic nanowires. This enables engineering-level, reliable tight binding non-equilibrium Green's function simulation of nanowire metal-oxide-semiconductor field-effect transistor (MOSFET) with a realistic cross section of 10 nm × 10 nm using a small computer cluster. This approach is applied to compare the performance of InGaAs and Si nanowire n-type MOSFETs (nMOSFETs) with various channel lengths and cross sections. Simulation results with full-band accuracy indicate that InGaAs nanowire nMOSFETs have no drive current advantage over their Si counterparts for cross sections up to about 10 nm × 10 nm.

  8. Insights into structural and dynamical features of water at halloysite interfaces probed by DFT and classical molecular dynamics simulations.

    Science.gov (United States)

    Presti, Davide; Pedone, Alfonso; Mancini, Giordano; Duce, Celia; Tiné, Maria Rosaria; Barone, Vincenzo

    2016-01-21

    Density functional theory calculations and classical molecular dynamics simulations have been used to investigate the structure and dynamics of water molecules on kaolinite surfaces and confined in the interlayer of a halloysite model of nanometric dimension. The first technique allowed us to accurately describe the structure of the tetrahedral-octahedral slab of kaolinite in vacuum and in interaction with water molecules and to assess the performance of two widely employed empirical force fields to model water/clay interfaces. Classical molecular dynamics simulations were used to study the hydrogen bond network structure and dynamics of water adsorbed on kaolinite surfaces and confined in the halloysite interlayer. The results are in nice agreement with the few experimental data available in the literature, showing a pronounced ordering and reduced mobility of water molecules at the hydrophilic octahedral surfaces of kaolinite and confined in the halloysite interlayer, with respect to water interacting with the hydrophobic tetrahedral surfaces and in the bulk. Finally, this investigation provides new atomistic insights into the structural and dynamical properties of water-clay interfaces, which are of fundamental importance for both natural processes and industrial applications.

  9. Computer simulations of plasma-biomolecule and plasma-tissue interactions for a better insight in plasma medicine

    Science.gov (United States)

    Neyts, Erik C.; Yusupov, Maksudbek; Verlackt, Christof C.; Bogaerts, Annemie

    2014-07-01

    Plasma medicine is a rapidly evolving multidisciplinary field at the intersection of chemistry, biochemistry, physics, biology, medicine and bioengineering. It holds great potential in medical, health care, dentistry, surgical, food treatment and other applications. This multidisciplinary nature and variety of possible applications come along with an inherent and intrinsic complexity. Advancing plasma medicine to the stage that it becomes an everyday tool in its respective fields requires a fundamental understanding of the basic processes, which is lacking so far. However, some major advances have already been made through detailed experiments over the last 15 years. Complementary, computer simulations may provide insight that is difficult—if not impossible—to obtain through experiments. In this review, we aim to provide an overview of the various simulations that have been carried out in the context of plasma medicine so far, or that are relevant for plasma medicine. We focus our attention mostly on atomistic simulations dealing with plasma-biomolecule interactions. We also provide a perspective and tentative list of opportunities for future modelling studies that are likely to further advance the field.

  10. Molecular cooperativity and compatibility via full atomistic simulation

    Science.gov (United States)

    Kwan Yang, Kenny

    Civil engineering has customarily focused on problems from a large-scale perspective, encompassing structures such as bridges, dams, and infrastructure. However, present day challenges in conjunction with advances in nanotechnology have forced a re-focusing of expertise. The use of atomistic and molecular approaches to study material systems opens the door to significantly improve material properties. The understanding that material systems themselves are structures, where their assemblies can dictate design capacities and failure modes makes this problem well suited for those who possess expertise in structural engineering. At the same time, a focus has been given to the performance metrics of materials at the nanoscale, including strength, toughness, and transport properties (e.g., electrical, thermal). Little effort has been made in the systematic characterization of system compatibility -- e.g., how to make disparate material building blocks behave in unison. This research attempts to develop bottom-up molecular scale understanding of material behavior, with the global objective being the application of this understanding into material design/characterization at an ultimate functional scale. In particular, it addresses the subject of cooperativity at the nano-scale. This research aims to define the conditions which dictate when discrete molecules may behave as a single, functional unit, thereby facilitating homogenization and up-scaling approaches, setting bounds for assembly, and providing a transferable assessment tool across molecular systems. Following a macro-scale pattern where the compatibility of deformation plays a vital role in the structural design, novel geometrical cooperativity metrics based on the gyration tensor are derived with the intention to define nano-cooperativity in a generalized way. The metrics objectively describe the general size, shape and orientation of the structure. To validate the derived measures, a pair of ideal macromolecules

  11. Fundamentals of 5G mobile networks

    CERN Document Server

    Rodriguez, Jonathan

    2015-01-01

    Fundamentals of 5G Mobile Networks provides an overview of the key features of the 5th Generation (5G) mobile networks,  discussing the motivation for 5G and the main challenges in developing this new technology. This book provides an insight into the key areas of research that will define this new system technology paving the path towards future research and development.  The book is multi-disciplinary in nature, and aims to cover a whole host of intertwined subjects that will predominantly influence the 5G landscape, including the future Internet, cloud computing, small cells and self-organ

  12. Fundamentals of ergonomic exoskeleton robots

    NARCIS (Netherlands)

    Schiele, A.

    2008-01-01

    This thesis is the first to provide the fundamentals of ergonomic exoskeleton design. The fundamental theory as well as technology necessary to analyze and develop ergonomic wearable robots interacting with humans is established and validated by experiments and prototypes. The fundamentals are (1) a

  13. Fundamental Physics with Antihydrogen

    Science.gov (United States)

    Hangst, J. S.

    Antihydrogen—the antimatter equivalent of the hydrogen atom—is of fundamental interest as a test bed for universal symmetries—such as CPT and the Weak Equivalence Principle for gravitation. Invariance under CPT requires that hydrogen and antihydrogen have the same spectrum. Antimatter is of course intriguing because of the observed baryon asymmetry in the universe—currently unexplained by the Standard Model. At the CERN Antiproton Decelerator (AD) [1], several groups have been working diligently since 1999 to produce, trap, and study the structure and behaviour of the antihydrogen atom. One of the main thrusts of the AD experimental program is to apply precision techniques from atomic physics to the study of antimatter. Such experiments complement the high-energy searches for physics beyond the Standard Model. Antihydrogen is the only atom of antimatter to be produced in the laboratory. This is not so unfortunate, as its matter equivalent, hydrogen, is one of the most well-understood and accurately measured systems in all of physics. It is thus very compelling to undertake experimental examinations of the structure of antihydrogen. As experimental spectroscopy of antihydrogen has yet to begin in earnest, I will give here a brief introduction to some of the ion and atom trap developments necessary for synthesizing and trapping antihydrogen, so that it can be studied.

  14. Strings and fundamental physics

    International Nuclear Information System (INIS)

    Baumgartl, Marco; Brunner, Ilka; Haack, Michael

    2012-01-01

    The basic idea, simple and revolutionary at the same time, to replace the concept of a point particle with a one-dimensional string, has opened up a whole new field of research. Even today, four decades later, its multifaceted consequences are still not fully conceivable. Up to now string theory has offered a new way to view particles as different excitations of the same fundamental object. It has celebrated success in discovering the graviton in its spectrum, and it has naturally led scientists to posit space-times with more than four dimensions - which in turn has triggered numerous interesting developments in fields as varied as condensed matter physics and pure mathematics. This book collects pedagogical lectures by leading experts in string theory, introducing the non-specialist reader to some of the newest developments in the field. The carefully selected topics are at the cutting edge of research in string theory and include new developments in topological strings, AdS/CFT dualities, as well as newly emerging subfields such as doubled field theory and holography in the hydrodynamic regime. The contributions to this book have been selected and arranged in such a way as to form a self-contained, graduate level textbook. (orig.)

  15. Strings and fundamental physics

    Energy Technology Data Exchange (ETDEWEB)

    Baumgartl, Marco [Hamburg Univ. (Germany). 2. Inst. fuer Theoretische Physik; Brunner, Ilka; Haack, Michael (eds.) [Muenchen Univ. (Germany). Fakultaet fuer Physik

    2012-07-01

    The basic idea, simple and revolutionary at the same time, to replace the concept of a point particle with a one-dimensional string, has opened up a whole new field of research. Even today, four decades later, its multifaceted consequences are still not fully conceivable. Up to now string theory has offered a new way to view particles as different excitations of the same fundamental object. It has celebrated success in discovering the graviton in its spectrum, and it has naturally led scientists to posit space-times with more than four dimensions - which in turn has triggered numerous interesting developments in fields as varied as condensed matter physics and pure mathematics. This book collects pedagogical lectures by leading experts in string theory, introducing the non-specialist reader to some of the newest developments in the field. The carefully selected topics are at the cutting edge of research in string theory and include new developments in topological strings, AdS/CFT dualities, as well as newly emerging subfields such as doubled field theory and holography in the hydrodynamic regime. The contributions to this book have been selected and arranged in such a way as to form a self-contained, graduate level textbook. (orig.)

  16. Fundamentals of klystron testing

    International Nuclear Information System (INIS)

    Caldwell, J.W. Jr.

    1978-08-01

    Fundamentals of klystron testing is a text primarily intended for the indoctrination of new klystron group test stand operators. It should significantly reduce the familiarization time of a new operator, making him an asset to the group sooner than has been experienced in the past. The new employee must appreciate the mission of SLAC before he can rightfully be expected to make a meaningful contribution to the group's effort. Thus, the introductory section acquaints the reader with basic concepts of accelerators in general, then briefly describes major physical aspects of the Stanford Linear Accelerator. Only then is his attention directed to the klystron, with its auxiliary systems, and the rudiments of klystron tube performance checks. It is presumed that the reader is acquainted with basic principles of electronics and scientific notation. However, to preserve the integrity of an indoctrination guide, tedious technical discussions and mathematical analysis have been studiously avoided. It is hoped that the new operator will continue to use the text for reference long after his indoctrination period is completed. Even the more experienced operator should find that particular sections will refresh his understanding of basic principles of klystron testing

  17. Fundamental Safety Principles

    International Nuclear Information System (INIS)

    Abdelmalik, W.E.Y.

    2011-01-01

    This work presents a summary of the IAEA Safety Standards Series publication No. SF-1 entitled F UDAMENTAL Safety PRINCIPLES p ublished on 2006. This publication states the fundamental safety objective and ten associated safety principles, and briefly describes their intent and purposes. Safety measures and security measures have in common the aim of protecting human life and health and the environment. These safety principles are: 1) Responsibility for safety, 2) Role of the government, 3) Leadership and management for safety, 4) Justification of facilities and activities, 5) Optimization of protection, 6) Limitation of risks to individuals, 7) Protection of present and future generations, 8) Prevention of accidents, 9)Emergency preparedness and response and 10) Protective action to reduce existing or unregulated radiation risks. The safety principles concern the security of facilities and activities to the extent that they apply to measures that contribute to both safety and security. Safety measures and security measures must be designed and implemented in an integrated manner so that security measures do not compromise safety and safety measures do not compromise security.

  18. Fundamentals of Quantum Mechanics

    Science.gov (United States)

    Tang, C. L.

    2005-06-01

    Quantum mechanics has evolved from a subject of study in pure physics to one with a wide range of applications in many diverse fields. The basic concepts of quantum mechanics are explained in this book in a concise and easy-to-read manner emphasising applications in solid state electronics and modern optics. Following a logical sequence, the book is focused on the key ideas and is conceptually and mathematically self-contained. The fundamental principles of quantum mechanics are illustrated by showing their application to systems such as the hydrogen atom, multi-electron ions and atoms, the formation of simple organic molecules and crystalline solids of practical importance. It leads on from these basic concepts to discuss some of the most important applications in modern semiconductor electronics and optics. Containing many homework problems and worked examples, the book is suitable for senior-level undergraduate and graduate level students in electrical engineering, materials science and applied physics. Clear exposition of quantum mechanics written in a concise and accessible style Precise physical interpretation of the mathematical foundations of quantum mechanics Illustrates the important concepts and results by reference to real-world examples in electronics and optoelectronics Contains homeworks and worked examples, with solutions available for instructors

  19. Fundamentals of nuclear chemistry

    International Nuclear Information System (INIS)

    Majer, V.

    1982-01-01

    The author of the book has had 25 years of experience at the Nuclear Chemistry of Prague Technical University. In consequence, the book is intended as a basic textbook for students of this field. Its main objectives are an easily understandable presentation of the complex subject and in spite of the uncertainty which still characterizes the definition and subjects of nuclear chemistry - a systematic classification and logical structure. Contents: 1. Introduction (history and definition); 2. General nuclear chemistry (physical fundamentals, hot atom chemistry, interaction of nuclear radiation with matter, radioactive elements, isotope effects, isotope exchange, chemistry of radioactive trace elements); 3. Methods of nuclear chemistry of nuclear chemistry (radiochemical methods, activation, separation and enrichment chemistry); 4. Preparative nuclear chemistry (isotope production, labelled compounds); 5. Analytival nuclear chemistry; 6. Applied nuclear chemistry (isotope applications in general physical and analytical chemistry). The book is supplemented by an annex with tables, a name catalogue and a subject index which will facilitate access to important information. (RB) [de

  20. Fundamentals of quantum information

    International Nuclear Information System (INIS)

    Zeilinger, A.

    1998-01-01

    The fact that information is physical means that the laws of quantum mechanics can be used to process and transmit it in ways that are not possible with existing systems. Ever since its invention in the 1920s, quantum physics has given rise to countless discussions about its meaning and about how to interpret the theory correctly. These discussions focus on issues like the Einstein-Podolsky-Rosen paradox, quantum non-locality and the role of measurement in quantum physics. In recent years, however, research into the very foundations of quantum mechanics has also led to a new field quantum information technology. The use of quantum physics could revolutionize the way we communicate and process information. The important new observation is that information is not independent of the physical laws used to store and processes it (see Landauer in further reading). Although modern computers rely on quantum mechanics to operate, the information itself is still encoded classically. A new approach is to treat information as a quantum concept and to ask what new insights can be gained by encoding this information in individual quantum systems. In other words, what happens when both the transmission and processing of information are governed by quantum laws? (UK)

  1. New Insight into Carbon Nanotube Electronic Structure Selectivity

    Energy Technology Data Exchange (ETDEWEB)

    Sumpter, Bobby G [ORNL; Meunier, Vincent [ORNL; Jiang, Deen [ORNL

    2009-01-01

    The fundamental role of aryl diazonium salts for post synthesis selectivity of carbon nanotubes is investigated using extensive electronic structure calculations. The resulting understanding for diazonium salt based selective separation of conducting and semiconducting carbon nanotubes shows how the primary contributions come from the interplay between the intrinsic electronic structure of the carbon nanotubes and that of the anion of the salt. We demonstrate how the electronic transport properties change upon the formation of charge transfer complexes and upon their conversion into covalently attached functional groups. Our results are found to correlate well with experiments and provide for the first time an atomistic description for diazonium salt based chemical separation of carbon nanotubes

  2. Fundamentals - longitudinal motion

    International Nuclear Information System (INIS)

    Weng, W.T.

    1989-01-01

    There are many ways to accelerate charged particles to high energy for physics research. Each has served its purpose but eventually has encountered fundamental limitations of one kind or another. Looking at the famous Livingston curve, the initial birth and final level-off of all types of accelerators is seen. In fact, in the mid-80s we personally witnessed the creation of a new type of collider - the Stanford Linear Collider. Also witnessed, was the resurgence of study into novel methods of acceleration. This paper will cover acceleration and longitudinal motion in a synchrotron. A synchrotron is a circular accelerator with the following three characteristics: (1) Magnetic guiding (dipole) and confinement (quadrupole) components are placed in a small neighborhood around the equilibrium orbit. (2) Particles are kept in resonance with the radio-frequency electric field indefinitely to achieve acceleration to higher energies. (3) Magnetic fields are varied adiabatically with the energy of the particle. D. Edwards described the transverse oscillations of particles in a synchrotron. Here the author talks about the longitudinal oscillations of particles. The phase stability principle was invented by V. Veksler and E. McMillan independently in 1945. The phase stability and strong focusing principle, invented by Courant and Livingston in 1952, enabled the steady energy gain of accelerators and storage rings witnessed during the past 30 years. This paper is a unified overview of the related rf subjects in an accelerator and a close coupling between accelerator physics and engineering practices, which is essential for the major progress in areas such as high intensity synchrotrons, a multistage accelerator complex, and anti-proton production and cooling, made possible in the past 20 years

  3. Synthesis of gold nanoparticles with different atomistic structural characteristics

    International Nuclear Information System (INIS)

    Esparza, R.; Rosas, G.; Lopez Fuentes, M.; Sanchez Ramirez, J.F.; Pal, U.; Ascencio, J.A.; Perez, R.

    2007-01-01

    A chemical reduction method was used to produce nanometric gold particles. Depending on the concentration of the main reactant compound different nanometric sizes and consequently different atomic structural configurations of the particles are obtained. Insights on the structural nature of the gold nanoparticles are obtained through a comparison between digitally-processed experimental high-resolution electron microscopy images and theoretically-simulated images obtained with a multislice approach of the dynamical theory of electron diffraction. Quantum molecular mechanical calculations, based on density functional theory, are carried out to explain the relationships between the stability of the gold nanoparticles, the atomic structural configurations and the size of nanoparticles

  4. Maximum Entropy Fundamentals

    Directory of Open Access Journals (Sweden)

    F. Topsøe

    2001-09-01

    Full Text Available Abstract: In its modern formulation, the Maximum Entropy Principle was promoted by E.T. Jaynes, starting in the mid-fifties. The principle dictates that one should look for a distribution, consistent with available information, which maximizes the entropy. However, this principle focuses only on distributions and it appears advantageous to bring information theoretical thinking more prominently into play by also focusing on the "observer" and on coding. This view was brought forward by the second named author in the late seventies and is the view we will follow-up on here. It leads to the consideration of a certain game, the Code Length Game and, via standard game theoretical thinking, to a principle of Game Theoretical Equilibrium. This principle is more basic than the Maximum Entropy Principle in the sense that the search for one type of optimal strategies in the Code Length Game translates directly into the search for distributions with maximum entropy. In the present paper we offer a self-contained and comprehensive treatment of fundamentals of both principles mentioned, based on a study of the Code Length Game. Though new concepts and results are presented, the reading should be instructional and accessible to a rather wide audience, at least if certain mathematical details are left aside at a rst reading. The most frequently studied instance of entropy maximization pertains to the Mean Energy Model which involves a moment constraint related to a given function, here taken to represent "energy". This type of application is very well known from the literature with hundreds of applications pertaining to several different elds and will also here serve as important illustration of the theory. But our approach reaches further, especially regarding the study of continuity properties of the entropy function, and this leads to new results which allow a discussion of models with so-called entropy loss. These results have tempted us to speculate over

  5. Fundamentals of Space Medicine

    Science.gov (United States)

    Clément, Gilles

    2005-03-01

    A total of more than 240 human space flights have been completed to date, involving about 450 astronauts from various countries, for a combined total presence in space of more than 70 years. The seventh long-duration expedition crew is currently in residence aboard the International Space Station, continuing a permanent presence in space that began in October 2000. During that time, investigations have been conducted on both humans and animal models to study the bone demineralization and muscle deconditioning, space motion sickness, the causes and possible treatment of postflight orthostatic intolerance, the changes in immune function, crew and crew-ground interactions, and the medical issues of living in a space environment, such as the effects of radiation or the risk of developing kidney stones. Some results of these investigations have led to fundamental discoveries about the adaptation of the human body to the space environment. Gilles Clément has been active in this research. This readable text presents the findings from the life science experiments conducted during and after space missions. Topics discussed in this book include: adaptation of sensory-motor, cardio-vascular, bone, and muscle systems to the microgravity of spaceflight; psychological and sociological issues of living in a confined, isolated, and stressful environment; operational space medicine, such as crew selection, training and in-flight health monitoring, countermeasures and support; results of space biology experiments on individual cells, plants, and animal models; and the impact of long-duration missions such as the human mission to Mars. The author also provides a detailed description of how to fly a space experiment, based on his own experience with research projects conducted onboard Salyut-7, Mir, Spacelab, and the Space Shuttle. Now is the time to look at the future of human spaceflight and what comes next. The future human exploration of Mars captures the imagination of both the

  6. Communication technology update and fundamentals

    CERN Document Server

    Grant, August E

    2010-01-01

    New communication technologies are being introduced at an astonishing rate. Making sense of these technologies is increasingly difficult. Communication Technology Update and Fundamentals is the single best source for the latest developments, trends, and issues in communication technology. Featuring the fundamental framework along with the history and background of communication technologies, Communication Technology Update and Fundamentals, 12th edition helps you stay ahead of these ever-changing and emerging technologies.As always, every chapter ha

  7. Fundamentals of ergonomic exoskeleton robots

    OpenAIRE

    Schiele, A.

    2008-01-01

    This thesis is the first to provide the fundamentals of ergonomic exoskeleton design. The fundamental theory as well as technology necessary to analyze and develop ergonomic wearable robots interacting with humans is established and validated by experiments and prototypes. The fundamentals are (1) a new theoretical framework for analyzing physical human robot interaction (pHRI) with exoskeletons, and (2) a clear set of design rules of how to build wearable, portable exoskeletons to easily and...

  8. Electricity Futures Prices : Time Varying Sensitivity to Fundamentals

    NARCIS (Netherlands)

    S-E. Fleten (Stein-Erik); R. Huisman (Ronald); M. Kilic (Mehtap); H.P.G. Pennings (Enrico); S. Westgaard (Sjur)

    2014-01-01

    textabstractThis paper provides insight in the time-varying relation between electricity futures prices and fundamentals in the form of prices of contracts for fossil fuels. As supply curves are not constant and different producers have different marginal costs of production, we argue that the

  9. Final Report of “Collaborative research: Fundamental science of low temperature plasma-biological material interactions” (Award# DE-SC0005105)

    Energy Technology Data Exchange (ETDEWEB)

    Oehrlein, Gottlieb S. [Univ. of Maryland, College Park, MD (United States); Seog, Joonil [Univ. of Maryland, College Park, MD (United States); Graves, David [Univ. of California, Berkeley, CA (United States); Chu, J. -W. [Univ. of California, Berkeley, CA (United States)

    2014-09-24

    temperature plasma sources with modified geometry where radical induced interactions generally dominate due to short mean free paths of ions and VUV photons. In these conditions we demonstrated the importance of environmental interactions of plasma species when APP sources are used to modify biomolecules. This is evident from both gas phase characterization data and in-situ surface characterization of treated biomolecules. Environmental interactions can produce unexpected outcomes due to the complex reactions of reactive species with the atmosphere which determine the composition of reactive fluxes and atomistic changes in biomolecules. Overall, this work elucidated a richer spectrum of scientific opportunities and challenges for the field of low temperature plasma-biomolecule surface interactions than initially anticipated, in particular, for plasma sources operating at atmospheric pressure. The insights produced in this work, e.g. demonstration of the importance of environmental interactions, are generally important for applications of APP to materials modifications. Thus one major contributions of this research has been the establishment of methodologies to study the interaction of plasma with bio-molecules in a systemic and rigorous manner. In particular, our studies of atmospheric pressure plasma sources using very well-defined experimental conditions enabled us to correlate atomistic surface modifications of biomolecules with changes in their biological function. The clarification of the role of ions, VUV photons and radicals in deactivation of biomolecules during low pressure and atmospheric pressure plasma-biomolecule interaction has broad implications, e.g. for the emerging field of plasma medicine. The development of methods to detect the effects of plasma treatment on immune-active biomolecules will lay a fundamental foundation to enhance our understanding of the effect of plasma on biological systems. be helpful in many future studies.

  10. Africa Insight

    African Journals Online (AJOL)

    Africa Insight is a quarterly, peer-reviewed journal of the Africa Institute of South Africa. It is accredited by the South African National Department of Higher Education and Training (DHET) and is indexed in the International Bibliography of Social Science (IBSS). It is a multi-disciplinary journal primarily focusing on African ...

  11. Atomistic nucleation sites of Pt nanoparticles on N-doped carbon nanotubes.

    Science.gov (United States)

    Sun, Chia-Liang; Pao, Chih-Wen; Tsai, Huang-Ming; Chiou, Jau-Wern; Ray, Sekhar C; Wang, Houng-Wei; Hayashi, Michitoshi; Chen, Li-Chyong; Lin, Hong-Ji; Lee, Jyh-Fu; Chang, Li; Tsai, Min-Hsiung; Chen, Kuei-Hsien; Pong, Way-Faung

    2013-08-07

    The atomistic nucleation sites of Pt nanoparticles (Pt NPs) on N-doped carbon nanotubes (N-CNTs) were investigated using C and N K-edge and Pt L3-edge X-ray absorption near-edge structure (XANES)/extended X-ray absorption fine structure (EXAFS) spectroscopy. Transmission electron microscopy and XANES/EXAFS results revealed that the self-organized Pt NPs on N-CNTs are uniformly distributed because of the relatively high binding energies of the adsorbed Pt atoms at the imperfect sites. During the atomistic nucleation process of Pt NPs on N-CNTs, stable Pt-C and Pt-N bonds are presumably formed, and charge transfer occurs at the surface/interface of the N-CNTs. The findings in this study were consistent with density functional theory calculations performed using cluster models for the undoped, substitutional-N-doped and pyridine-like-N-doped CNTs.

  12. Effect of Single-Electron Interface Trapping in Decanano MOSFETs: A 3D Atomistic Simulation Study

    Science.gov (United States)

    Asenov, Asen; Balasubramaniam, R.; Brown, A. R.; Davies, J. H.

    2000-01-01

    We study the effect of trapping/detrapping of a single-electron in interface states in the channel of n-type MOSFETs with decanano dimensions using 3D atomistic simulation techniques. In order to highlight the basic dependencies, the simulations are carried out initially assuming continuous doping charge, and discrete localized charge only for the trapped electron. The dependence of the random telegraph signal (RTS) amplitudes on the device dimensions and on the position of the trapped charge in the channel are studied in detail. Later, in full-scale, atomistic simulations assuming discrete charge for both randomly placed dopants and the trapped electron, we highlight the importance of current percolation and of traps with strategic position where the trapped electron blocks a dominant current path.

  13. Relaxation of a steep density gradient in a simple fluid: Comparison between atomistic and continuum modeling

    International Nuclear Information System (INIS)

    Pourali, Meisam; Maghari, Ali; Meloni, Simone; Magaletti, Francesco; Casciola, Carlo Massimo; Ciccotti, Giovanni

    2014-01-01

    We compare dynamical nonequilibrium molecular dynamics and continuum simulations of the dynamics of relaxation of a fluid system characterized by a non-uniform density profile. Results match quite well as long as the lengthscale of density nonuniformities are greater than the molecular scale (∼10 times the molecular size). In presence of molecular scale features some of the continuum fields (e.g., density and momentum) are in good agreement with atomistic counterparts, but are smoother. On the contrary, other fields, such as the temperature field, present very large difference with respect to reference (atomistic) ones. This is due to the limited accuracy of some of the empirical relations used in continuum models, the equation of state of the fluid in the present example

  14. Multiscale Modeling of Carbon/Phenolic Composite Thermal Protection Materials: Atomistic to Effective Properties

    Science.gov (United States)

    Arnold, Steven M.; Murthy, Pappu L.; Bednarcyk, Brett A.; Lawson, John W.; Monk, Joshua D.; Bauschlicher, Charles W., Jr.

    2016-01-01

    Next generation ablative thermal protection systems are expected to consist of 3D woven composite architectures. It is well known that composites can be tailored to achieve desired mechanical and thermal properties in various directions and thus can be made fit-for-purpose if the proper combination of constituent materials and microstructures can be realized. In the present work, the first, multiscale, atomistically-informed, computational analysis of mechanical and thermal properties of a present day - Carbon/Phenolic composite Thermal Protection System (TPS) material is conducted. Model results are compared to measured in-plane and out-of-plane mechanical and thermal properties to validate the computational approach. Results indicate that given sufficient microstructural fidelity, along with lowerscale, constituent properties derived from molecular dynamics simulations, accurate composite level (effective) thermo-elastic properties can be obtained. This suggests that next generation TPS properties can be accurately estimated via atomistically informed multiscale analysis.

  15. Dynamic coarse-graining fills the gap between atomistic simulations and experimental investigations of mechanical unfolding

    Science.gov (United States)

    Knoch, Fabian; Schäfer, Ken; Diezemann, Gregor; Speck, Thomas

    2018-01-01

    We present a dynamic coarse-graining technique that allows one to simulate the mechanical unfolding of biomolecules or molecular complexes on experimentally relevant time scales. It is based on Markov state models (MSMs), which we construct from molecular dynamics simulations using the pulling coordinate as an order parameter. We obtain a sequence of MSMs as a function of the discretized pulling coordinate, and the pulling process is modeled by switching among the MSMs according to the protocol applied to unfold the complex. This way we cover seven orders of magnitude in pulling speed. In the region of rapid pulling, we additionally perform steered molecular dynamics simulations and find excellent agreement between the results of the fully atomistic and the dynamically coarse-grained simulations. Our technique allows the determination of the rates of mechanical unfolding in a dynamical range from approximately 10-8/ns to 1/ns thus reaching experimentally accessible time regimes without abandoning atomistic resolution.

  16. Fatigue mechanisms in an austenitic steel under cyclic loading: Experiments and atomistic simulations

    Energy Technology Data Exchange (ETDEWEB)

    Soppa, E.A., E-mail: ewa.soppa@mpa.uni-stuttgart.de; Kohler, C., E-mail: christopher.kohler@mpa.uni-stuttgart.de; Roos, E., E-mail: eberhard.roos@mpa.uni-stuttgart.de

    2014-03-01

    Experimental investigations on the austenitic stainless steel X6CrNiNb18-10 (AISI – 347) and concomitant atomistic simulations of a FeNi nanocrystalline model system have been performed in order to understand the basic mechanisms of fatigue damage under cyclic loading. Using electron backscatter diffraction (EBSD) the influence of deformation induced martensitic transformation and NbC size distribution on the fatigue crack formation has been demonstrated. The martensite nucleates prevalently at grain boundaries, triple points and at the specimen free surface and forms small (∼1 µm sized) differently oriented grains. The atomistic simulations show the role of regions of a high density of stacking faults for the martensitic transformation.

  17. A continuum-atomistic simulation of heat transfer in micro- and nano-flows

    International Nuclear Information System (INIS)

    Liu Jin; Chen Shiyi; Nie Xiaobo; Robbins, Mark O.

    2007-01-01

    We develop a hybrid atomistic-continuum scheme for simulating micro- and nano-flows with heat transfer. The approach is based on spatial 'domain decomposition' in which molecular dynamics (MD) is used in regions where atomistic details are important, while classical continuum fluid dynamics is used in the remaining regions. The two descriptions are matched in a coupling region where we ensure continuity of mass, momentum, energy and their fluxes. The scheme for including the energy equation is implemented in 1-D and 2-D, and used to study steady and unsteady heat transfer in channel flows with and without nano roughness. Good agreement between hybrid results and analytical or pure MD results is found, demonstrating the accuracy of this multiscale method and its potential applications in thermal engineering

  18. Atomistic characterization of pseudoelasticity and shape memory in NiTi nanopillars

    International Nuclear Information System (INIS)

    Zhong Yuan; Gall, Ken; Zhu Ting

    2012-01-01

    Molecular dynamics simulations are performed to study the atomistic mechanisms governing the pseudoelasticity and shape memory in nickel–titanium (NiTi) nanostructures. For a 〈1 1 0〉 – oriented nanopillar subjected to compressive loading–unloading, we observe either a pseudoelastic or shape memory response, depending on the applied strain and temperature that control the reversibility of phase transformation and deformation twinning. We show that irreversible twinning arises owing to the dislocation pinning of twin boundaries, while hierarchically twinned microstructures facilitate the reversible twinning. The nanoscale size effects are manifested as the load serration, stress plateau and large hysteresis loop in stress–strain curves that result from the high stresses required to drive the nucleation-controlled phase transformation and deformation twinning in nanosized volumes. Our results underscore the importance of atomistically resolved modeling for understanding the phase and deformation reversibilities that dictate the pseudoelasticity and shape memory behavior in nanostructured shape memory alloys.

  19. Charge Transport and Phase Behavior of Imidazolium-Based Ionic Liquid Crystals from Fully Atomistic Simulations.

    Science.gov (United States)

    Quevillon, Michael J; Whitmer, Jonathan K

    2018-01-02

    Ionic liquid crystals occupy an intriguing middle ground between room-temperature ionic liquids and mesostructured liquid crystals. Here, we examine a non-polarizable, fully atomistic model of the 1-alkyl-3-methylimidazolium nitrate family using molecular dynamics in the constant pressure-constant temperature ensemble. These materials exhibit a distinct "smectic" liquid phase, characterized by layers formed by the molecules, which separate the ionic and aliphatic moieties. In particular, we discuss the implications this layering may have for electrolyte applications.

  20. Analysis of Twisting of Cellulose Nanofibrils in Atomistic Molecular Dynamics Simulations

    DEFF Research Database (Denmark)

    Paavilainen, S.; Rog, T.; Vattulainen, I.

    2011-01-01

    We use atomistic molecular dynamics simulations to study the crystal structure of cellulose nanofibrils, whose sizes are comparable with the crystalline parts in commercial nanocellulose. The simulations show twisting, whose rate of relaxation is strongly temperature dependent. Meanwhile......, no significant bending or stretching of nanocellulose is discovered. Considerations of atomic-scale interaction patterns bring about that the twisting arises from hydrogen bonding within and between the chains in a fibril....

  1. Multiscale methods coupling atomistic and continuum mechanics: analysis of a simple case

    OpenAIRE

    Blanc , Xavier; Le Bris , Claude; Legoll , Frédéric

    2007-01-01

    International audience; The description and computation of fine scale localized phenomena arising in a material (during nanoindentation, for instance) is a challenging problem that has given birth to many multiscale methods. In this work, we propose an analysis of a simple one-dimensional method that couples two scales, the atomistic one and the continuum mechanics one. The method includes an adaptive criterion in order to split the computational domain into two subdomains, that are described...

  2. Atomistic calculation of size effects on elastic coefficients in nanometre-sized tungsten layers and wires

    International Nuclear Information System (INIS)

    Villain, P.; Beauchamp, P.; Badawi, K.F.; Goudeau, P.; Renault, P.-O.

    2004-01-01

    Equilibrium state and elastic coefficients of nanometre-sized single crystal tungsten layers and wires are investigated by atomistic simulations. The variations of the equilibrium distances as a function of the layer thickness or wire cross-section are mainly due to elastic effects of surface tension forces. A strong decrease of the Young's modulus is observed when the transverse dimensions are reduced below 2-3 nm

  3. Adaptive spacetime method using Riemann jump conditions for coupled atomistic-continuum dynamics

    International Nuclear Information System (INIS)

    Kraczek, B.; Miller, S.T.; Haber, R.B.; Johnson, D.D.

    2010-01-01

    We combine the Spacetime Discontinuous Galerkin (SDG) method for elastodynamics with the mathematically consistent Atomistic Discontinuous Galerkin (ADG) method in a new scheme that concurrently couples continuum and atomistic models of dynamic response in solids. The formulation couples non-overlapping continuum and atomistic models across sharp interfaces by weakly enforcing jump conditions, for both momentum balance and kinematic compatibility, using Riemann values to preserve the characteristic structure of the underlying hyperbolic system. Momentum balances to within machine-precision accuracy over every element, on each atom, and over the coupled system, with small, controllable energy dissipation in the continuum region that ensures numerical stability. When implemented on suitable unstructured spacetime grids, the continuum SDG model offers linear computational complexity in the number of elements and powerful adaptive analysis capabilities that readily bridge between atomic and continuum scales in both space and time. A special trace operator for the atomic velocities and an associated atomistic traction field enter the jump conditions at the coupling interface. The trace operator depends on parameters that specify, at the scale of the atomic spacing, the position of the coupling interface relative to the atoms. In a key finding, we demonstrate that optimizing these parameters suppresses spurious reflections at the coupling interface without the use of non-physical damping or special boundary conditions. We formulate the implicit SDG-ADG coupling scheme in up to three spatial dimensions, and describe an efficient iterative solution scheme that outperforms common explicit schemes, such as the Velocity Verlet integrator. Numerical examples, in 1dxtime and employing both linear and nonlinear potentials, demonstrate the performance of the SDG-ADG method and show how adaptive spacetime meshing reconciles disparate time steps and resolves atomic-scale signals in

  4. Fundamental volatility is regime specific

    NARCIS (Netherlands)

    Arnold, I.J.M.; MacDonald, R.; Vries, de C.G.

    2006-01-01

    A widely held notion holds that freely floating exchange rates are excessively volatile when judged against fundamentals and when moving from fixed to floating exchange rates. We re-examine the data and conclude that the disparity between the fundamentals and exchange rate volatility is more

  5. Structural and functional analysis of glycoprotein butyrylcholinesterase using atomistic molecular dynamics

    Science.gov (United States)

    Bernardi, Austen; Faller, Roland

    Atomistic molecular dynamics (MD) has proven to be a powerful tool for studying the structure and dynamics of biological systems on nanosecond to microsecond time scales and nanometer length scales. In this work we study the effects of modifying the glycan distribution on the structure and function of full length monomeric butyrylcholinesterase (BChE). BChE exists as a monomer, dimer, or tetramer, and is a therapeutic glycoprotein with nine asparagine glycosylation sites per monomer. Each monomer acts as a stoichiometric scavenger for organophosphorus (OP) nerve agents (e.g. sarin, soman). Glycan distributions are highly heterogeneous and have been shown experimentally to affect certain glycoproteins' stability and reactivity. We performed structural analysis of various biologically relevant glycoforms of BChE using classical atomistic MD. Functional analysis was performed through binding energy simulations using umbrella sampling with BChE and OP cofactors. Additionally, we assess the quality of the glycans' conformational sampling. We found that the glycan distribution has a significant effect on the structure and function of BChE on timescales available to atomistic MD. This project is funded by the DTRA Grant HDTRA1-15-1-0054.

  6. Concurrent atomistic and continuum simulation of bi-crystal strontium titanate with tilt grain boundary.

    Science.gov (United States)

    Yang, Shengfeng; Chen, Youping

    2015-03-08

    In this paper, we present the development of a concurrent atomistic-continuum (CAC) methodology for simulation of the grain boundary (GB) structures and their interaction with other defects in ionic materials. Simulation results show that the CAC simulation allows a smooth passage of cracks through the atomistic-continuum interface without the need for additional constitutive rules or special numerical treatment; both the atomic-scale structures and the energies of the four different [001] tilt GBs in bi-crystal strontium titanate obtained by CAC compare well with those obtained by existing experiments and density function theory calculations. Although 98.4% of the degrees of freedom of the simulated atomistic system have been eliminated in a coarsely meshed finite-element region, the CAC results, including the stress-strain responses, the GB-crack interaction mechanisms and the effect of the interaction on the fracture strength, are comparable with that of all-atom molecular dynamics simulation results. In addition, CAC simulation results show that the GB-crack interaction has a significant effect on the fracture behaviour of bi-crystal strontium titanate; not only the misorientation angle but also the atomic-level details of the GB structure influence the effect of the GB on impeding crack propagation.

  7. Coupling Strategies Investigation of Hybrid Atomistic-Continuum Method Based on State Variable Coupling

    Directory of Open Access Journals (Sweden)

    Qian Wang

    2017-01-01

    Full Text Available Different configurations of coupling strategies influence greatly the accuracy and convergence of the simulation results in the hybrid atomistic-continuum method. This study aims to quantitatively investigate this effect and offer the guidance on how to choose the proper configuration of coupling strategies in the hybrid atomistic-continuum method. We first propose a hybrid molecular dynamics- (MD- continuum solver in LAMMPS and OpenFOAM that exchanges state variables between the atomistic region and the continuum region and evaluate different configurations of coupling strategies using the sudden start Couette flow, aiming to find the preferable configuration that delivers better accuracy and efficiency. The major findings are as follows: (1 the C→A region plays the most important role in the overlap region and the “4-layer-1” combination achieves the best precision with a fixed width of the overlap region; (2 the data exchanging operation only needs a few sampling points closer to the occasions of interactions and decreasing the coupling exchange operations can reduce the computational load with acceptable errors; (3 the nonperiodic boundary force model with a smoothing parameter of 0.1 and a finer parameter of 20 can not only achieve the minimum disturbance near the MD-continuum interface but also keep the simulation precision.

  8. Controllable atomistic graphene oxide model and its application in hydrogen sulfide removal

    International Nuclear Information System (INIS)

    Huang, Liangliang; Gubbins, Keith E.; Seredych, Mykola; Bandosz, Teresa J.; Duin, Adri C. T. van; Lu, Xiaohua

    2013-01-01

    The determination of an atomistic graphene oxide (GO) model has been challenging due to the structural dependence on different synthesis methods. In this work we combine temperature-programmed molecular dynamics simulation techniques and the ReaxFF reactive force field to generate realistic atomistic GO structures. By grafting a mixture of epoxy and hydroxyl groups to the basal graphene surface and fine-tuning their initial concentrations, we produce in a controllable manner the GO structures with different functional groups and defects. The models agree with structural experimental data and with other ab initio quantum calculations. Using the generated atomistic models, we perform reactive adsorption calculations for H 2 S and H 2 O/H 2 S mixtures on GO materials and compare the results with experiment. We find that H 2 S molecules dissociate on the carbonyl functional groups, and H 2 O, CO 2 , and CO molecules are released as reaction products from the GO surface. The calculation reveals that for the H 2 O/H 2 S mixtures, H 2 O molecules are preferentially adsorbed to the carbonyl sites and block the potential active sites for H 2 S decomposition. The calculation agrees well with the experiments. The methodology and the procedure applied in this work open a new door to the theoretical studies of GO and can be extended to the research on other amorphous materials

  9. Extended timescale atomistic modeling of crack tip behavior in aluminum

    International Nuclear Information System (INIS)

    Baker, K L; Warner, D H

    2012-01-01

    Traditional molecular dynamics (MD) simulations are limited not only by their spatial domain, but also by the time domain that they can examine. Considering that many of the events associated with plasticity are thermally activated, and thus rare at atomic timescales, the limited time domain of traditional MD simulations can present a significant challenge when trying to realistically model the mechanical behavior of materials. A wide variety of approaches have been developed to address the timescale challenge, each having their own strengths and weaknesses dependent upon the specific application. Here, we have simultaneously applied three distinct approaches to model crack tip behavior in aluminum at timescales well beyond those accessible to traditional MD simulation. Specifically, we combine concurrent multiscale modeling (to reduce the degrees of freedom in the system), parallel replica dynamics (to parallelize the simulations in time) and hyperdynamics (to accelerate the exploration of phase space). Overall, the simulations (1) provide new insight into atomic-scale crack tip behavior at more typical timescales and (2) illuminate the potential of common extended timescale techniques to enable atomic-scale modeling of fracture processes at typical experimental timescales. (paper)

  10. Atomistic computer simulations on multi-loaded PAMAM dendrimers: a comparison of amine- and hydroxyl-terminated dendrimers

    Science.gov (United States)

    Badalkhani-Khamseh, Farideh; Ebrahim-Habibi, Azadeh; Hadipour, Nasser L.

    2017-12-01

    Poly(amidoamine) (PAMAM) dendrimers have been extensively studied as delivery vectors in biomedical applications. A limited number of molecular dynamics (MD) simulation studies have investigated the effect of surface chemistry on therapeutic molecules loading, with the aim of providing insights for biocompatibility improvement and increase in drug loading capacity of PAMAM dendrimers. In this work, fully atomistic MD simulations were employed to study the association of 5-Fluorouracil (5-FU) with amine (NH2)- and hydroxyl (OH)-terminated PAMAM dendrimers of generations 3 and 4 (G3 and G4). MD results show a 1:12, 1:1, 1:27, and 1:4 stoichiometry, respectively, for G3NH2-FU, G3OH-FU, G4NH2-FU, and G4OH-FU complexes, which is in good agreement with the isothermal titration calorimetry results. The results obtained showed that NH2-terminated dendrimers assume segmented open structures with large cavities and more drug molecules can encapsulate inside the dendritic cavities of amine terminated dendrimers. However, OH-terminated have a densely packed structure and therefore, 5-FU drug molecules are more stable to locate close to the surface of the dendrimers. Intermolecular hydrogen bonding analysis showed that 5-FU drug molecules have more tendency to form hydrogen bonds with terminal monomers of OH-terminated dendrimers, while in NH2-terminated these occur both in the inner region and the surface. Furthermore, MM-PBSA analysis revealed that van der Waals and electrostatic energies are both important to stabilize the complexes. We found that drug molecules are distributed uniformly inside the amine and hydroxyl terminated dendrimers and therefore, both dendrimers are promising candidates as drug delivery systems for 5-FU drug molecules.

  11. Fundamental principles of heat transfer

    CERN Document Server

    Whitaker, Stephen

    1977-01-01

    Fundamental Principles of Heat Transfer introduces the fundamental concepts of heat transfer: conduction, convection, and radiation. It presents theoretical developments and example and design problems and illustrates the practical applications of fundamental principles. The chapters in this book cover various topics such as one-dimensional and transient heat conduction, energy and turbulent transport, forced convection, thermal radiation, and radiant energy exchange. There are example problems and solutions at the end of every chapter dealing with design problems. This book is a valuable int

  12. Fundamental number theory with applications

    CERN Document Server

    Mollin, Richard A

    2008-01-01

    An update of the most accessible introductory number theory text available, Fundamental Number Theory with Applications, Second Edition presents a mathematically rigorous yet easy-to-follow treatment of the fundamentals and applications of the subject. The substantial amount of reorganizing makes this edition clearer and more elementary in its coverage. New to the Second Edition           Removal of all advanced material to be even more accessible in scope           New fundamental material, including partition theory, generating functions, and combinatorial number theory           Expa

  13. Ion beam processing of surfaces and interfaces. Modeling and atomistic simulations

    International Nuclear Information System (INIS)

    Liedke, Bartosz

    2011-01-01

    Self-organization of regular surface pattern under ion beam erosion was described in detail by Navez in 1962. Several years later in 1986 Bradley and Harper (BH) published the first self-consistent theory on this phenomenon based on the competition of surface roughening described by Sigmund's sputter theory and surface smoothing by Mullins-Herring diffusion. Many papers that followed BH theory introduced other processes responsible for the surface patterning e.g. viscous flow, redeposition, phase separation, preferential sputtering, etc. The present understanding is still not sufficient to specify the dominant driving forces responsible for self-organization. 3D atomistic simulations can improve the understanding by reproducing the pattern formation with the detailed microscopic description of the driving forces. 2D simulations published so far can contribute to this understanding only partially. A novel program package for 3D atomistic simulations called TRIDER (TRansport of Ions in matter with DEfect Relaxation), which unifies full collision cascade simulation with atomistic relaxation processes, has been developed. The collision cascades are provided by simulations based on the Binary Collision Approximation, and the relaxation processes are simulated with the 3D lattice kinetic Monte-Carlo method. This allows, without any phenomenological model, a full 3D atomistic description on experimental spatiotemporal scales. Recently discussed new mechanisms of surface patterning like ballistic mass drift or the dependence of the local morphology on sputtering yield are inherently included in our atomistic approach. The atomistic 3D simulations do not depend so much on experimental assumptions like reported 2D simulations or continuum theories. The 3D computer experiments can even be considered as 'cleanest' possible experiments for checking continuum theories. This work aims mainly at the methodology of a novel atomistic approach, showing that: (i) In general

  14. Ion beam processing of surfaces and interfaces. Modeling and atomistic simulations

    Energy Technology Data Exchange (ETDEWEB)

    Liedke, Bartosz

    2011-03-24

    Self-organization of regular surface pattern under ion beam erosion was described in detail by Navez in 1962. Several years later in 1986 Bradley and Harper (BH) published the first self-consistent theory on this phenomenon based on the competition of surface roughening described by Sigmund's sputter theory and surface smoothing by Mullins-Herring diffusion. Many papers that followed BH theory introduced other processes responsible for the surface patterning e.g. viscous flow, redeposition, phase separation, preferential sputtering, etc. The present understanding is still not sufficient to specify the dominant driving forces responsible for self-organization. 3D atomistic simulations can improve the understanding by reproducing the pattern formation with the detailed microscopic description of the driving forces. 2D simulations published so far can contribute to this understanding only partially. A novel program package for 3D atomistic simulations called TRIDER (TRansport of Ions in matter with DEfect Relaxation), which unifies full collision cascade simulation with atomistic relaxation processes, has been developed. The collision cascades are provided by simulations based on the Binary Collision Approximation, and the relaxation processes are simulated with the 3D lattice kinetic Monte-Carlo method. This allows, without any phenomenological model, a full 3D atomistic description on experimental spatiotemporal scales. Recently discussed new mechanisms of surface patterning like ballistic mass drift or the dependence of the local morphology on sputtering yield are inherently included in our atomistic approach. The atomistic 3D simulations do not depend so much on experimental assumptions like reported 2D simulations or continuum theories. The 3D computer experiments can even be considered as 'cleanest' possible experiments for checking continuum theories. This work aims mainly at the methodology of a novel atomistic approach, showing that: (i) In

  15. Quantum mechanics I the fundamentals

    CERN Document Server

    Rajasekar, S

    2015-01-01

    Quantum Mechanics I: The Fundamentals provides a graduate-level account of the behavior of matter and energy at the molecular, atomic, nuclear, and sub-nuclear levels. It covers basic concepts, mathematical formalism, and applications to physically important systems.

  16. Are fundamental constants really constant

    International Nuclear Information System (INIS)

    Norman, E.B.

    1986-01-01

    Reasons for suspecting that fundamental constants might change with time are reviewed. Possible consequences of such variations are examined. The present status of experimental tests of these ideas is discussed

  17. Fundamentals of modern unsteady aerodynamics

    CERN Document Server

    Gülçat, Ülgen

    2010-01-01

    This introduction to the principles of unsteady aerodynamics covers all the core concepts, provides readers with a review of the fundamental physics, terminology and basic equations, and covers hot new topics such as the use of flapping wings for propulsion.

  18. Fundamentals of semiconductors physics and materials properties

    CERN Document Server

    Yu, Peter Y

    2010-01-01

    This fourth edition of the well-established Fundamentals of Semiconductors serves to fill the gap between a general solid-state physics textbook and research articles by providing detailed explanations of the electronic, vibrational, transport, and optical properties of semiconductors. The approach is physical and intuitive rather than formal and pedantic. Theories are presented to explain experimental results. This textbook has been written with both students and researchers in mind. Its emphasis is on understanding the physical properties of Si and similar tetrahedrally coordinated semiconductors. The explanations are based on physical insights. Each chapter is enriched by an extensive collection of tables of material parameters, figures, and problems. Many of these problems "lead the student by the hand" to arrive at the results. The major changes made in the fourth edition include: an extensive appendix about the important and by now well-established deep center known as the DX center, additional problems...

  19. Fundamentals of electronic image processing

    CERN Document Server

    Weeks, Arthur R

    1996-01-01

    This book is directed to practicing engineers and scientists who need to understand the fundamentals of image processing theory and algorithms to perform their technical tasks. It is intended to fill the gap between existing high-level texts dedicated to specialists in the field and the need for a more practical, fundamental text on image processing. A variety of example images are used to enhance reader understanding of how particular image processing algorithms work.

  20. XAFS atomistic insight of the oxygen gettering in Ti/HfO 2 based OxRRAM

    Science.gov (United States)

    Viennet, R.; Roussel, H.; Rapenne, L.; Deschanvres, J. L.; Renevier, H.; Jousseaume, V.; Jalaguier, E.; Proietti, M. G.

    2018-05-01

    Hafnia-based resistive memories technology has come to maturation and acceded to the market of nonvolatile memories. Nevertheless, the physical mechanisms involved in resistive switching are not yet fully understood and the numerous ab initio simulations studies have few many atomic-scale experimental counterparts. In this study we investigate the oxygen migration mechanism from an amorphous HfO2 layer to the Ti cap layer at a local scale before and after a thermal treatment. X-ray absorption spectroscopy at the Ti K edge and Hf LIII edge has been performed on samples as-deposited and annealed in Ar at 400 ∘C to mimic the back-end-of-line thermal budget (BEOL) of CMOS technology. The short-range Ti and Hf environments have been determined, showing that annealing promotes the migration of O from HfO2 to Ti, the amount of which is quantified. This provokes an expansion and an increase of atomic disorder in the Ti lattice. The nature of the oxygen gettering mechanism by the Ti metal is understood by comparing samples with increasing Ti-capping thickness. We show that the Ti getter effect has to be activated by thermal treatment and that the O diffusion takes place in a region of a few nanometers close to the Ti /HfO2 interface. Therefore, the thermal budget history and the Ti cap-layer thickness determine the oxygen vacancy content in the HfO2 layer, which in turn controls the electrical properties, especially the forming operation.

  1. Simulating Surface-Enhanced Hyper-Raman Scattering Using Atomistic Electrodynamics-Quantum Mechanical Models.

    Science.gov (United States)

    Hu, Zhongwei; Chulhai, Dhabih V; Jensen, Lasse

    2016-12-13

    Surface-enhanced hyper-Raman scattering (SEHRS) is the two-photon analogue of surface-enhanced Raman scattering (SERS), which has proven to be a powerful tool to study molecular structures and surface enhancements. However, few theoretical approaches to SEHRS exist and most neglect the atomistic descriptions of the metal surface and molecular resonance effects. In this work, we present two atomistic electrodynamics-quantum mechanical models to simulate SEHRS. The first is the discrete interaction model/quantum mechanical (DIM/QM) model, which combines an atomistic electrodynamics model of the nanoparticle with a time-dependent density functional theory description of the molecule. The second model is a dressed-tensors method that describes the molecule as a point-dipole and point-quadrupole object interacting with the enhanced local field and field-gradients (FG) from the nanoparticle. In both of these models, the resonance effects are treated efficiently by means of damped quadratic response theory. Using these methods, we simulate SEHRS spectra for benzene and pyridine. Our results show that the FG effects in SEHRS play an important role in determining both the surface selection rules and the enhancements. We find that FG effects are more important in SEHRS than in SERS. We also show that the spectral features of small molecules can be accurately described by accounting for the interactions between the molecule and the local field and FG of the nanoparticle. However, at short distances between the metal and molecule, we find significant differences in the SEHRS enhancements predicted using the DIM/QM and the dressed-tensors methods.

  2. SCT: a suite of programs for comparing atomistic models with small-angle scattering data.

    Science.gov (United States)

    Wright, David W; Perkins, Stephen J

    2015-06-01

    Small-angle X-ray and neutron scattering techniques characterize proteins in solution and complement high-resolution structural studies. They are of particular utility when large proteins cannot be crystallized or when the structure is altered by solution conditions. Atomistic models of the averaged structure can be generated through constrained modelling, a technique in which known domain or subunit structures are combined with linker models to produce candidate global conformations. By randomizing the configuration adopted by the different elements of the model, thousands of candidate structures are produced. Next, theoretical scattering curves are generated for each model for trial-and-error fits to the experimental data. From these, a small family of best-fit models is identified. In order to facilitate both the computation of theoretical scattering curves from atomistic models and their comparison with experiment, the SCT suite of tools was developed. SCT also includes programs that provide sequence-based estimates of protein volume (either incorporating hydration or not) and add a hydration layer to models for X-ray scattering modelling. The original SCT software, written in Fortran, resulted in the first atomistic scattering structures to be deposited in the Protein Data Bank, and 77 structures for antibodies, complement proteins and anionic oligosaccharides were determined between 1998 and 2014. For the first time, this software is publicly available, alongside an easier-to-use reimplementation of the same algorithms in Python. Both versions of SCT have been released as open-source software under the Apache 2 license and are available for download from https://github.com/dww100/sct.

  3. Atomistic simulations of materials: Methods for accurate potentials and realistic time scales

    Science.gov (United States)

    Tiwary, Pratyush

    This thesis deals with achieving more realistic atomistic simulations of materials, by developing accurate and robust force-fields, and algorithms for practical time scales. I develop a formalism for generating interatomic potentials for simulating atomistic phenomena occurring at energy scales ranging from lattice vibrations to crystal defects to high-energy collisions. This is done by fitting against an extensive database of ab initio results, as well as to experimental measurements for mixed oxide nuclear fuels. The applicability of these interactions to a variety of mixed environments beyond the fitting domain is also assessed. The employed formalism makes these potentials applicable across all interatomic distances without the need for any ambiguous splining to the well-established short-range Ziegler-Biersack-Littmark universal pair potential. We expect these to be reliable potentials for carrying out damage simulations (and molecular dynamics simulations in general) in nuclear fuels of varying compositions for all relevant atomic collision energies. A hybrid stochastic and deterministic algorithm is proposed that while maintaining fully atomistic resolution, allows one to achieve milliseconds and longer time scales for several thousands of atoms. The method exploits the rare event nature of the dynamics like other such methods, but goes beyond them by (i) not having to pick a scheme for biasing the energy landscape, (ii) providing control on the accuracy of the boosted time scale, (iii) not assuming any harmonic transition state theory (HTST), and (iv) not having to identify collective coordinates or interesting degrees of freedom. The method is validated by calculating diffusion constants for vacancy-mediated diffusion in iron metal at low temperatures, and comparing against brute-force high temperature molecular dynamics. We also calculate diffusion constants for vacancy diffusion in tantalum metal, where we compare against low-temperature HTST as well

  4. Atomistic Simulation of Intrinsic Defects and Trivalent and Tetravalent Ion Doping in Hydroxyapatite

    Directory of Open Access Journals (Sweden)

    Ricardo D. S. Santos

    2014-01-01

    Full Text Available Atomistic simulation techniques have been employed in order to investigate key issues related to intrinsic defects and a variety of dopants from trivalent and tetravalent ions. The most favorable intrinsic defect is determined to be a scheme involving calcium and hydroxyl vacancies. It is found that trivalent ions have an energetic preference for the Ca site, while tetravalent ions can enter P sites. Charge compensation is predicted to occur basically via three schemes. In general, the charge compensation via the formation of calcium vacancies is more favorable. Trivalent dopant ions are more stable than tetravalent dopants.

  5. Near-ideal strength in metal nanotubes revealed by atomistic simulations

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Mingfei; Xiao, Fei [Department of Materials Science, Fudan University, 220 Handan Road, Shanghai 200433 (China); Deng, Chuang, E-mail: dengc@ad.umanitoba.ca [Department of Mechanical and Manufacturing Engineering, The University of Manitoba, 15Gillson Street, Winnipeg, Manitoba R3T 5V6 (Canada)

    2013-12-02

    Here we report extraordinary mechanical properties revealed by atomistic simulations in metal nanotubes with hollow interior that have been long overlooked. Particularly, the yield strength in [1 1 1] Au nanotubes is found to be up to 60% higher than the corresponding solid Au nanowire, which approaches the theoretical ideal strength in Au. Furthermore, a remarkable transition from sharp to smooth yielding is observed in Au nanotubes with decreasing wall thickness. The ultrahigh tensile strength in [1 1 1] Au nanotube might originate from the repulsive image force exerted by the interior surface against dislocation nucleation from the outer surface.

  6. FROM ATOMISTIC TO SYSTEMATIC COARSE-GRAINED MODELS FOR MOLECULAR SYSTEMS

    KAUST Repository

    Harmandaris, Vagelis

    2017-10-03

    The development of systematic (rigorous) coarse-grained mesoscopic models for complex molecular systems is an intense research area. Here we first give an overview of methods for obtaining optimal parametrized coarse-grained models, starting from detailed atomistic representation for high dimensional molecular systems. Different methods are described based on (a) structural properties (inverse Boltzmann approaches), (b) forces (force matching), and (c) path-space information (relative entropy). Next, we present a detailed investigation concerning the application of these methods in systems under equilibrium and non-equilibrium conditions. Finally, we present results from the application of these methods to model molecular systems.

  7. Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool

    International Nuclear Information System (INIS)

    Stukowski, Alexander

    2010-01-01

    The Open Visualization Tool (OVITO) is a new 3D visualization software designed for post-processing atomistic data obtained from molecular dynamics or Monte Carlo simulations. Unique analysis, editing and animations functions are integrated into its easy-to-use graphical user interface. The software is written in object-oriented C++, controllable via Python scripts and easily extendable through a plug-in interface. It is distributed as open-source software and can be downloaded from the website http://ovito.sourceforge.net/

  8. Atomistic simulations of dislocation-precipitate interactions emphasize importance of cross-slip

    International Nuclear Information System (INIS)

    Singh, C.V.; Mateos, A.J.; Warner, D.H.

    2011-01-01

    This work examines the interaction of screw dislocations with Guinier-Preston (GP) zones using atomistic simulations. Both Orowan looping and cross-slip mechanisms are found to control the interactions. Cross-slip, occurring both at zero and finite temperatures, is found to either significantly reduce or enhance precipitate strengthening, depending upon the orientation of the dislocation-GP zone interaction. The orientation dependence, and its dependence on temperature, provides a micromechanical explanation for the experiments of Muraishi et al. (Philos. Mag. A 82 (2002) 2755).

  9. Irradiation-induced void evolution in iron: A phase-field approach with atomistic derived parameters

    International Nuclear Information System (INIS)

    Wang Yuan-Yuan; Ding Jian-Hua; Huang Shao-Song; Zhao Ji-Jun; Liu Wen-Bo; Ke Xiao-Qin; Wang Yun-Zhi; Zhang Chi

    2017-01-01

    A series of material parameters are derived from atomistic simulations and implemented into a phase field (PF) model to simulate void evolution in body-centered cubic (bcc) iron subjected to different irradiation doses at different temperatures. The simulation results show good agreement with experimental observations — the porosity as a function of temperature varies in a bell-shaped manner and the void density monotonically decreases with increasing temperatures; both porosity and void density increase with increasing irradiation dose at the same temperature. Analysis reveals that the evolution of void number and size is determined by the interplay among the production, diffusion and recombination of vacancy and interstitial. (paper)

  10. Using a scalar parameter to trace dislocation evolution in atomistic modeling

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Jinbo [ORNL; Zhang, Z F [Shenyang National Laboratory for Materials Science; Osetskiy, Yury N [ORNL; Stoller, Roger E [ORNL

    2015-01-01

    A scalar gamma-parameter is proposed from the Nye tensor. Its maximum value occurs along a dislocation line, either straight or curved, when the coordinate system is purposely chosen. This parameter can be easily obtained from the Nye tensor calculated at each atom in atomistic modeling. Using the gamma-parameter, a fully automated approach is developed to determine core atoms and the Burgers vectors of dislocations simultaneously. The approach is validated by revealing the smallest dislocation loop and by tracing the whole formation process of complicated dislocation networks on the fly.

  11. Control of density fluctuations in atomistic-continuum simulations of dense liquids

    DEFF Research Database (Denmark)

    Kotsalis, E.M.; Walther, Jens Honore; Koumoutsakos, P.

    2007-01-01

    with a continuum solver for the simulation of the Navier-Stokes equations. The lack of periodic boundary conditions in the molecular dynamics simulations hinders the proper accounting for the virial pressure leading to spurious density fluctuations at the continuum-atomistic interface. An ad hoc boundary force...... is usually employed to remedy this situation.We propose the calculation of this boundary force using a control algorithm that explicitly cancels the density fluctuations. The results demonstrate that the present approach outperforms state-of-the-art algorithms. The conceptual and algorithmic simplicity...

  12. Atomistic switch of giant magnetoresistance and spin thermopower in graphene-like nanoribbons

    Science.gov (United States)

    Zhai, Ming-Xing; Wang, Xue-Feng

    2016-01-01

    We demonstrate that the giant magnetoresistance can be switched off (on) in even- (odd-) width zigzag graphene-like nanoribbons by an atomistic gate potential or edge disorder inside the domain wall in the antiparallel (ap) magnetic configuration. A strong magneto-thermopower effect is also predicted that the spin thermopower can be greatly enhanced in the ap configuration while the charge thermopower remains low. The results extracted from the tight-binding model agree well with those obtained by first-principles simulations for edge doped graphene nanoribbons. Analytical expressions in the simplest case are obtained to facilitate qualitative analyses in general contexts. PMID:27857156

  13. Atomistic simulation of dislocation nucleation barriers from cracktips in α-Fe

    International Nuclear Information System (INIS)

    Gordon, Peter A; Neeraj, T; Luton, Michael J

    2008-01-01

    In this work, we demonstrate that activation pathways for dislocation loop nucleation from cracktips can be explored with full atomistic detail using an efficient form of the nudged elastic band method. The approach is demonstrated in detail with an example of edge emission from an Fe crack under mode II loading, wherein activation energy barriers are obtained as a function of sub-critical stress intensity and the energy barriers for loop formation are compared with 2D calculations. Activation energy barriers are also computed for an intrinsically ductile cracktip orientation under mode I loading, from which we can infer the frequency of nucleation from the cracktip

  14. Solid solution hardening in face centered binary alloys: Gliding statistics of a dislocation in random solid solution by atomistic simulation

    International Nuclear Information System (INIS)

    Patinet, S.

    2009-12-01

    The glide of edge and screw dislocation in solid solution is modeled through atomistic simulations in two model alloys of Ni(Al) and Al(Mg) described within the embedded atom method. Our approach is based on the study of the elementary interaction between dislocations and solutes to derive solid solution hardening of face centered cubic binary alloys. We identify the physical origins of the intensity and range of the interaction between a dislocation and a solute atom. The thermally activated crossing of a solute atom by a dislocation is studied at the atomistic scale. We show that hardening of edge and screw segments are similar. We develop a line tension model that reproduces quantitatively the atomistic calculations of the flow stress. We identify the universality class to which the dislocation depinning transition in solid solution belongs. (author)

  15. RFID design fundamentals and applications

    CERN Document Server

    Lozano-Nieto, Albert

    2010-01-01

    RFID is an increasingly pervasive tool that is now used in a wide range of fields. It is employed to substantiate adherence to food preservation and safety standards, combat the circulation of counterfeit pharmaceuticals, and verify authenticity and history of critical parts used in aircraft and other machinery-and these are just a few of its uses. Goes beyond deployment, focusing on exactly how RFID actually worksRFID Design Fundamentals and Applications systematically explores the fundamental principles involved in the design and characterization of RFID technologies. The RFID market is expl

  16. Fundamentals of multicore software development

    CERN Document Server

    Pankratius, Victor; Tichy, Walter F

    2011-01-01

    With multicore processors now in every computer, server, and embedded device, the need for cost-effective, reliable parallel software has never been greater. By explaining key aspects of multicore programming, Fundamentals of Multicore Software Development helps software engineers understand parallel programming and master the multicore challenge. Accessible to newcomers to the field, the book captures the state of the art of multicore programming in computer science. It covers the fundamentals of multicore hardware, parallel design patterns, and parallel programming in C++, .NET, and Java. It

  17. Astrophysical probes of fundamental physics

    International Nuclear Information System (INIS)

    Martins, C.J.A.P.

    2009-01-01

    I review the motivation for varying fundamental couplings and discuss how these measurements can be used to constrain fundamental physics scenarios that would otherwise be inaccessible to experiment. I highlight the current controversial evidence for varying couplings and present some new results. Finally I focus on the relation between varying couplings and dark energy, and explain how varying coupling measurements might be used to probe the nature of dark energy, with some advantages over standard methods. In particular I discuss what can be achieved with future spectrographs such as ESPRESSO and CODEX.

  18. Astrophysical probes of fundamental physics

    Energy Technology Data Exchange (ETDEWEB)

    Martins, C.J.A.P. [Centro de Astrofisica, Universidade do Porto, Rua das Estrelas, 4150-762 Porto (Portugal); DAMTP, University of Cambridge, Wilberforce Road, Cambridge CB3 0WA (United Kingdom)

    2009-10-15

    I review the motivation for varying fundamental couplings and discuss how these measurements can be used to constrain fundamental physics scenarios that would otherwise be inaccessible to experiment. I highlight the current controversial evidence for varying couplings and present some new results. Finally I focus on the relation between varying couplings and dark energy, and explain how varying coupling measurements might be used to probe the nature of dark energy, with some advantages over standard methods. In particular I discuss what can be achieved with future spectrographs such as ESPRESSO and CODEX.

  19. The fundamentals of mathematical analysis

    CERN Document Server

    Fikhtengol'ts, G M

    1965-01-01

    The Fundamentals of Mathematical Analysis, Volume 1 is a textbook that provides a systematic and rigorous treatment of the fundamentals of mathematical analysis. Emphasis is placed on the concept of limit which plays a principal role in mathematical analysis. Examples of the application of mathematical analysis to geometry, mechanics, physics, and engineering are given. This volume is comprised of 14 chapters and begins with a discussion on real numbers, their properties and applications, and arithmetical operations over real numbers. The reader is then introduced to the concept of function, i

  20. The fundamental interactions of matter

    International Nuclear Information System (INIS)

    Falla, D.F.

    1977-01-01

    Elementary particles are here discussed, in the context of the extent to which the fundamental interactions are related to the elementary constituents of matter. The field quanta related to the four fundamental interactions (electromagnetic, strong,weak and gravitational) are discussed within an historical context beginning with the conception of the photon. The discovery of the mesons and discoveries relevant to the nature of the heavy vector boson are considered. Finally a few recent speculations on the properties of the graviton are examined. (U.K.)

  1. Competitive Pressure, Selection and Investments in Development and Fundamental Research

    OpenAIRE

    Boone, J.

    1998-01-01

    This paper analyses the effects of competitive pressure on a firm's incentives to undertake both fundamental research and development. It presents a new framework incorporating the selection effect of product market competition, the Schumpeterian argument for monopoly power, the Nickell/Porter argument for competitive pressure and the infant industry argument for protection. The key insight is that the effects of competitive pressure on a firm's incentives to innovate depend on the firm's eff...

  2. DoGlycans-Tools for Preparing Carbohydrate Structures for Atomistic Simulations of Glycoproteins, Glycolipids, and Carbohydrate Polymers for GROMACS

    DEFF Research Database (Denmark)

    Danne, Reinis; Poojari, Chetan; Martinez-Seara, Hector

    2017-01-01

    Carbohydrates constitute a structurally and functionally diverse group of biological molecules and macromolecules. In cells they are involved in, e.g., energy storage, signaling, and cell-cell recognition. All of these phenomena take place in atomistic scales, thus atomistic simulation would...... be the method of choice to explore how carbohydrates function. However, the progress in the field is limited by the lack of appropriate tools for preparing carbohydrate structures and related topology files for the simulation models. Here we present tools that fill this gap. Applications where the tools...

  3. Another argument against fundamental scalars

    International Nuclear Information System (INIS)

    Joglekar, S.D.

    1990-01-01

    An argument, perhaps not as strong, which is based on the inclusion of interaction with external gravity into a theory describing strong, electromagnetic and weak interactions is presented. The argument is related to the basis of the common belief which favours a renormalizable action against a non-renormalizable action as a candidate for a fundamental theory. (author). 12 refs

  4. Fundamentals of Welding. Teacher Edition.

    Science.gov (United States)

    Fortney, Clarence; And Others

    These instructional materials assist teachers in improving instruction on the fundamentals of welding. The following introductory information is included: use of this publication; competency profile; instructional/task analysis; related academic and workplace skills list; tools, materials, and equipment list; and 27 references. Seven units of…

  5. Composing Europe's Fundamental Rights Area

    DEFF Research Database (Denmark)

    Storgaard, Louise Halleskov

    2015-01-01

    The article offers a perspective on how the objective of a strong and coherent European protection standard pursued by the fundamental rights amendments of the Lisbon Treaty can be achieved, as it proposes a discursive pluralistic framework to understand and guide the relationship between the EU...

  6. Summary: fundamental interactions and processes

    International Nuclear Information System (INIS)

    Koltun, D.S.

    1982-01-01

    The subjects of the talks of the first day of the workshop are discussed in terms of fundamental interactions, dynamical theory, and relevant degrees of freedom. Some general considerations are introduced and are used to confront the various approaches taken in the earlier talks

  7. Fundamental Composite (Goldstone) Higgs Dynamics

    DEFF Research Database (Denmark)

    Cacciapaglia, G.; Sannino, Francesco

    2014-01-01

    We provide a unified description, both at the effective and fundamental Lagrangian level, of models of composite Higgs dynamics where the Higgs itself can emerge, depending on the way the electroweak symmetry is embedded, either as a pseudo-Goldstone boson or as a massive excitation of the conden...... searches of new physics at the Large Hadron Collider....

  8. Fundamentals of Biomass pellet production

    DEFF Research Database (Denmark)

    Holm, Jens Kai; Henriksen, Ulrik Birk; Hustad, Johan Einar

    2005-01-01

    Pelletizing experiments along with modelling of the pelletizing process have been carried out with the aim of understanding the fundamental physico-chemical mechanisms that control the quality and durability of biomass pellets. A small-scale California pellet mill (25 kg/h) located with the Biomass...

  9. Energy informatics: Fundamentals and standardization

    Directory of Open Access Journals (Sweden)

    Biyao Huang

    2017-06-01

    Full Text Available Based on international standardization and power utility practices, this paper presents a preliminary and systematic study on the field of energy informatics and analyzes boundary expansion of information and energy system, and the convergence of energy system and ICT. A comprehensive introduction of the fundamentals and standardization of energy informatics is provided, and several key open issues are identified.

  10. Experiments in Fundamental Neutron Physics

    OpenAIRE

    Nico, J. S.; Snow, W. M.

    2006-01-01

    Experiments using slow neutrons address a growing range of scientific issues spanning nuclear physics, particle physics, astrophysics, and cosmology. The field of fundamental physics using neutrons has experienced a significant increase in activity over the last two decades. This review summarizes some of the recent developments in the field and outlines some of the prospects for future research.

  11. Brake Fundamentals. Automotive Articulation Project.

    Science.gov (United States)

    Cunningham, Larry; And Others

    Designed for secondary and postsecondary auto mechanics programs, this curriculum guide contains learning exercises in seven areas: (1) brake fundamentals; (2) brake lines, fluid, and hoses; (3) drum brakes; (4) disc brake system and service; (5) master cylinder, power boost, and control valves; (6) parking brakes; and (7) trouble shooting. Each…

  12. FUNdamental Movement in Early Childhood.

    Science.gov (United States)

    Campbell, Linley

    2001-01-01

    Noting that the development of fundamental movement skills is basic to children's motor development, this booklet provides a guide for early childhood educators in planning movement experiences for children between 4 and 8 years. The booklet introduces a wide variety of appropriate practices to promote movement skill acquisition and increased…

  13. Fundamentals: IVC and Computer Science

    NARCIS (Netherlands)

    Gozalvez, Javier; Haerri, Jerome; Hartenstein, Hannes; Heijenk, Geert; Kargl, Frank; Petit, Jonathan; Scheuermann, Björn; Tieler, Tessa; Altintas, O.; Dressler, F.; Hartenstein, H.; Tonguz, O.K.

    The working group on “Fundamentals: IVC and Computer Science‿ discussed the lasting value of achieved research results as well as potential future directions in the field of inter- vehicular communication. Two major themes ‘with variations’ were the dependence on a specific technology (particularly

  14. Different Variants of Fundamental Portfolio

    Directory of Open Access Journals (Sweden)

    Tarczyński Waldemar

    2014-06-01

    Full Text Available The paper proposes the fundamental portfolio of securities. This portfolio is an alternative for the classic Markowitz model, which combines fundamental analysis with portfolio analysis. The method’s main idea is based on the use of the TMAI1 synthetic measure and, in limiting conditions, the use of risk and the portfolio’s rate of return in the objective function. Different variants of fundamental portfolio have been considered under an empirical study. The effectiveness of the proposed solutions has been related to the classic portfolio constructed with the help of the Markowitz model and the WIG20 market index’s rate of return. All portfolios were constructed with data on rates of return for 2005. Their effectiveness in 2006- 2013 was then evaluated. The studied period comprises the end of the bull market, the 2007-2009 crisis, the 2010 bull market and the 2011 crisis. This allows for the evaluation of the solutions’ flexibility in various extreme situations. For the construction of the fundamental portfolio’s objective function and the TMAI, the study made use of financial and economic data on selected indicators retrieved from Notoria Serwis for 2005.

  15. Credit cycles and macro fundamentals

    NARCIS (Netherlands)

    Koopman, S.J.; Kraeussl, R.G.W.; Lucas, A.; Monteiro, A.

    2009-01-01

    We use an intensity-based framework to study the relation between macroeconomic fundamentals and cycles in defaults and rating activity. Using Standard and Poor's U.S. corporate rating transition and default data over the period 1980-2005, we directly estimate the default and rating cycle from micro

  16. Fundamental length and relativistic length

    International Nuclear Information System (INIS)

    Strel'tsov, V.N.

    1988-01-01

    It si noted that the introduction of fundamental length contradicts the conventional representations concerning the contraction of the longitudinal size of fast-moving objects. The use of the concept of relativistic length and the following ''elongation formula'' permits one to solve this problem

  17. Experimental tests of fundamental symmetries

    NARCIS (Netherlands)

    Jungmann, K. P.

    2014-01-01

    Ongoing experiments and projects to test our understanding of fundamental inter- actions and symmetries in nature have progressed significantly in the past few years. At high energies the long searched for Higgs boson has been found; tests of gravity for antimatter have come closer to reality;

  18. Escola de ensino fundamental(s em movimento – movimento na escola de ensino fundamental

    Directory of Open Access Journals (Sweden)

    Reiner Hildebrandt-Stramann

    2007-12-01

    Full Text Available A escola de ensino fundamental na Alemanha sofreu movimento nos últimos 15 anos, porque, entre outros motivos, entrou movimento nessas escolas. Esse jogo de palavras chama atenção a duas linhas de trabalho que determinam a discussão na atual pedagogia escolar. O presente trabalho revela essas duas perspectivas. Uma das linhas está relacionada ao atual processo de mudança na pedagogia escolar. Essa prediz que a escola de ensino fundamental deve ser um lugar de aprendizagem e de vivência para as crianças. A outra linha tem a ver com o jogo de palavras ancorado a esses processos da pedagogia do movimento, a qual ganha cada vez maiores dimensões. A escola de ensino fundamental deve ser vista sob a perspectiva do movimento e transformada em um lugar de movimento.

  19. Fundamentals of Managing Reference Collections

    Science.gov (United States)

    Singer, Carol A.

    2012-01-01

    Whether a library's reference collection is large or small, it needs constant attention. Singer's book offers information and insight on best practices for reference collection management, no matter the size, and shows why managing without a plan is a recipe for clutter and confusion. In this very practical guide, reference librarians will learn:…

  20. Protocols for atomistic modeling of water uptake into zeolite crystals for thermal storage and other applications

    International Nuclear Information System (INIS)

    Fasano, Matteo; Borri, Daniele; Chiavazzo, Eliodoro; Asinari, Pietro

    2016-01-01

    Highlights: • Numerical protocols for modeling water adsorption and infiltration into zeolite. • A priori screening of new materials for heat storage and desalination is possible. • Water uptake isotherms for bridging atomistic and engineering scales. - Abstract: We report numerical protocols for describing the water uptake process into microporous materials, with special emphasis on zeolite crystals. A better understanding and more predictive tools of the latter process are critical for a number of modern engineering applications, ranging from the optimization of loss free and compact thermal storage plants up to more efficient separation processes. Water sorption (and desorption) is indeed the key physical phenomenon to consider when designing several heat storage cycles, whereas water infiltration is to be studied when concerned with sieving through microporous materials for manufacturing selective membranes (e.g. water desalination by reverse osmosis). Despite the two quite different applications above, in this article we make an effort for illustrating a comprehensive numerical framework for predicting the engineering performances of microporous materials, based on detailed atomistic models. Thanks to the nowadays spectacular progresses in synthesizing an ever increasing number of new materials with desired properties such as zeolite with various concentrations of hydrophilic defects, we believe that the reported tools can possibly guide engineers in choosing and optimizing innovative materials for (thermal) engineering applications in the near future.

  1. Atomistic simulation and continuum modeling of graphene nanoribbons under uniaxial tension

    International Nuclear Information System (INIS)

    Lu, Qiang; Gao, Wei; Huang, Rui

    2011-01-01

    Atomistic simulations are performed to study the nonlinear mechanical behavior of graphene nanoribbons under quasistatic uniaxial tension, emphasizing the effects of edge structures (armchair and zigzag, without and with hydrogen passivation) on elastic modulus and fracture strength. The numerical results are analyzed within a theoretical model of thermodynamics, which enables determination of the bulk strain energy density, the edge energy density and the hydrogen adsorption energy density as nonlinear functions of the applied strain based on static molecular mechanics simulations. These functions can be used to describe mechanical behavior of graphene nanoribbons from the initial linear elasticity to fracture. It is found that the initial Young's modulus of a graphene nanoribbon depends on the ribbon width and the edge chirality. Furthermore, it is found that the nominal strain to fracture is considerably lower for graphene nanoribbons with armchair edges than for ribbons with zigzag edges. Molecular dynamics simulations reveal two distinct fracture nucleation mechanisms: homogeneous nucleation for the zigzag-edged graphene nanoribbons and edge-controlled heterogeneous nucleation for the armchair-edged ribbons. The modeling and simulations in this study highlight the atomistic mechanisms for the nonlinear mechanical behavior of graphene nanoribbons with the edge effects, which is potentially important for developing integrated graphene-based devices

  2. Comparison of atomistic and elasticity approaches for carbon diffusion near line defects in {alpha}-iron

    Energy Technology Data Exchange (ETDEWEB)

    Veiga, R.G.A., E-mail: rgaveiga@gmail.com [Universite de Lyon, INSA Lyon, Laboratoire MATEIS, UMR CNRS 5510, 25 Avenue Jean Capelle, F69621, Villeurbanne (France); Perez, M. [Universite de Lyon, INSA Lyon, Laboratoire MATEIS, UMR CNRS 5510, 25 Avenue Jean Capelle, F69621, Villeurbanne (France); Becquart, C.S. [Unite Materiaux et Transformations (UMET), Ecole Nationale Superieure de Chimie de Lille, UMR CNRS 8207, Bat. C6, F59655 Villeneuve d' Ascq Cedex (France); Laboratoire commun EDF-CNRS Etude et Modelisation des Microstructures pour le Vieillissement des Materiaux (EM2VM) (France); Clouet, E. [Service de Recherches de Metallurgie Physique, CEA/Saclay, 91191 Gif-sur-Yvette (France); Domain, C. [EDF, Recherche et Developpement, Materiaux et Mecanique des Composants, Les Renardieres, F77250 Moret sur Loing (France); Laboratoire commun EDF-CNRS Etude et Modelisation des Microstructures pour le Vieillissement des Materiaux (EM2VM) (France)

    2011-10-15

    Energy barriers for carbon migration in the neighborhood of line defects in body-centered cubic iron have been obtained by atomistic simulations. For this purpose, molecular statics with an Fe-C interatomic potential, based on the embedded atom method, has been employed. Results of these simulations have been compared to the predictions of anisotropic elasticity theory. The agreement is better for a carbon atom sitting on an octahedral site (energy minimum) than one on a tetrahedral site (saddle point). Absolute differences in the energy barriers obtained by the two methods are usually below 5 meV at distances larger than 1.5 nm from a screw dislocation and 2 nm (up to 4 nm in the glide plane) from the edge dislocation. Atomistic kinetic Monte Carlo simulations performed at T = 300 K and additional analysis based on the activation energies obtained by both methods show that they are in good qualitative agreement, despite some important quantitative discrepancies due to the large absolute errors found near the dislocation cores.

  3. An atomistic model for cross-linked HNBR elastomers used in seals

    Science.gov (United States)

    Molinari, Nicola; Sutton, Adrian; Stevens, John; Mostofi, Arash

    2015-03-01

    Hydrogenated nitrile butadiene rubber (HNBR) is one of the most common elastomeric materials used for seals in the oil and gas industry. These seals sometimes suffer ``explosive decompression,'' a costly problem in which gases permeate a seal at the elevated temperatures and pressures pertaining in oil and gas wells, leading to rupture when the seal is brought back to the surface. The experimental evidence that HNBR and its unsaturated parent NBR have markedly different swelling properties suggests that cross-linking may occur during hydrogenation of NBR to produce HNBR. We have developed a code compatible with the LAMMPS molecular dynamics package to generate fully atomistic HNBR configurations by hydrogenating initial NBR structures. This can be done with any desired degree of cross-linking. The code uses a model of atomic interactions based on the OPLS-AA force-field. We present calculations of the dependence of a number of bulk properties on the degree of cross-linking. Using our atomistic representations of HNBR and NBR, we hope to develop a better molecular understanding of the mechanisms that result in explosive decompression.

  4. NanoPSE: Nanoscience Problem Solving Environment for atomistic electronic structure of semiconductor nanostructures

    International Nuclear Information System (INIS)

    Jones, Wesley B; Bester, Gabriel; Canning, Andrew; Franceschetti, Alberto; Graf, Peter A; Kim, Kwiseon; Langou, Julien; Wang Linwang; Dongarra, Jack; Zunger, Alex

    2005-01-01

    Researchers at the National Renewable Energy Laboratory and their collaborators have developed over the past ∼10 years a set of algorithms for an atomistic description of the electronic structure of nanostructures, based on plane-wave pseudopotentials and configurationinteraction. The present contribution describes the first step in assembling these various codes into a single, portable, integrated set of software packages. This package is part of an ongoing research project in the development stage. Components of NanoPSE include codes for atomistic nanostructure generation and passivation, valence force field model for atomic relaxation, code for potential field generation, empirical pseudopotential method solver, strained linear combination of bulk bands method solver, configuration interaction solver for excited states, selection of linear algebra methods, and several inverse band structure solvers. Although not available for general distribution at this time as it is being developed and tested, the design goal of the NanoPSE software is to provide a software context for collaboration. The software package is enabled by fcdev, an integrated collection of best practice GNU software for open source development and distribution augmented to better support FORTRAN

  5. Ab-initio and atomistic study of the ferroelectric properties of Cu doped potassium niobate

    Energy Technology Data Exchange (ETDEWEB)

    Koerbel, Sabine; Elsaesser, Christian [Fraunhofer-Institut fuer Werkstoffmechanik IWM, Woehlerstrasse 11, 79108 Freiburg (Germany)

    2011-07-01

    KNbO{sub 3} is one end member of the solid solution (K,Na)NbO{sub 3} (KNN), which has promising ferroelectric properties to become a future lead-free substitute for lead zirconate titanate Pb(Zr,Ti)O{sub 3} (PZT) in piezoelectric actors and sensors. Both KNN and PZT exhibit a phase transition with composition and a morphotropic phase boundary, at which enhanced piezoelectric coefficients are obtained. The material properties of PZT and KNN are commonly optimized by doping. E.g., CuO can be added when fabricating KNN as a sintering aid. Ab initio density functional theory and atomistic simulation using a classical shell model potential have been combined to investigate low Cu concentrations in the KNbO{sub 3}-CuNbO{sub 3} system. The atomistic model predicts a morphotropic phase boundary at a few percent Cu, analogous to the one found in the LiNbO{sub 3}-KNbO{sub 3} system.

  6. Mechanical properties of silicon in subsurface damage layer from nano-grinding studied by atomistic simulation

    Science.gov (United States)

    Zhang, Zhiwei; Chen, Pei; Qin, Fei; An, Tong; Yu, Huiping

    2018-05-01

    Ultra-thin silicon wafer is highly demanded by semi-conductor industry. During wafer thinning process, the grinding technology will inevitably induce damage to the surface and subsurface of silicon wafer. To understand the mechanism of subsurface damage (SSD) layer formation and mechanical properties of SSD layer, atomistic simulation is the effective tool to perform the study, since the SSD layer is in the scale of nanometer and hardly to be separated from underneath undamaged silicon. This paper is devoted to understand the formation of SSD layer, and the difference between mechanical properties of damaged silicon in SSD layer and ideal silicon. With the atomistic model, the nano-grinding process could be performed between a silicon workpiece and diamond tool under different grinding speed. To reach a thinnest SSD layer, nano-grinding speed will be optimized in the range of 50-400 m/s. Mechanical properties of six damaged silicon workpieces with different depths of cut will be studied. The SSD layer from each workpiece will be isolated, and a quasi-static tensile test is simulated to perform on the isolated SSD layer. The obtained stress-strain curve is an illustration of overall mechanical properties of SSD layer. By comparing the stress-strain curves of damaged silicon and ideal silicon, a degradation of Young's modulus, ultimate tensile strength (UTS), and strain at fracture is observed.

  7. An Atomistic Carbide-Derived Carbon Model Generated Using ReaxFF-Based Quenched Molecular Dynamics

    Directory of Open Access Journals (Sweden)

    Matthew W. Thompson

    2017-10-01

    Full Text Available We report a novel atomistic model of carbide-derived carbons (CDCs, which are nanoporous carbons with high specific surface areas, synthesis-dependent degrees of graphitization, and well-ordered, tunable porosities. These properties make CDCs viable substrates in several energy-relevant applications, such as gas storage media, electrochemical capacitors, and catalytic supports. These materials are heterogenous, non-ideal structures and include several important parameters that govern their performance. Therefore, a realistic model of the CDC structure is needed in order to study these systems and their nanoscale and macroscale properties with molecular simulation. We report the use of the ReaxFF reactive force field in a quenched molecular dynamics routine to generate atomistic CDC models. The pair distribution function, pore size distribution, and adsorptive properties of this model are reported and corroborated with experimental data. Simulations demonstrate that compressing the system after quenching changes the pore size distribution to better match the experimental target. Ring size distributions of this model demonstrate the prevalence of non-hexagonal carbon rings in CDCs. These effects may contrast the properties of CDCs against those of activated carbons with similar pore size distributions and explain higher energy densities of CDC-based supercapacitors.

  8. Atomistic theory of excitonic fine structure in InAs/InP nanowire quantum dot molecules

    Science.gov (United States)

    Świderski, M.; Zieliński, M.

    2017-03-01

    Nanowire quantum dots have peculiar electronic and optical properties. In this work we use atomistic tight binding to study excitonic spectra of artificial molecules formed by a double nanowire quantum dot. We demonstrate a key role of atomistic symmetry and nanowire substrate orientation rather than cylindrical shape symmetry of a nanowire and a molecule. In particular for [001 ] nanowire orientation we observe a nonvanishing bright exciton splitting for a quasimolecule formed by two cylindrical quantum dots of different heights. This effect is due to interdot coupling that effectively reduces the overall symmetry, whereas single uncoupled [001 ] quantum dots have zero fine structure splitting. We found that the same double quantum dot system grown on [111 ] nanowire reveals no excitonic fine structure for all considered quantum dot distances and individual quantum dot heights. Further we demonstrate a pronounced, by several orders of magnitude, increase of the dark exciton optical activity in a quantum dot molecule as compared to a single quantum dot. For [111 ] systems we also show spontaneous localization of single particle states in one of nominally identical quantum dots forming a molecule, which is mediated by strain and origins from the lack of the vertical inversion symmetry in [111 ] nanostructures of overall C3 v symmetry. Finally, we study lowering of symmetry due to alloy randomness that triggers nonzero excitonic fine structure and the dark exciton optical activity in realistic nanowire quantum dot molecules of intermixed composition.

  9. An atomistic fingerprint algorithm for learning ab initio molecular force fields

    Science.gov (United States)

    Tang, Yu-Hang; Zhang, Dongkun; Karniadakis, George Em

    2018-01-01

    Molecular fingerprints, i.e., feature vectors describing atomistic neighborhood configurations, is an important abstraction and a key ingredient for data-driven modeling of potential energy surface and interatomic force. In this paper, we present the density-encoded canonically aligned fingerprint algorithm, which is robust and efficient, for fitting per-atom scalar and vector quantities. The fingerprint is essentially a continuous density field formed through the superimposition of smoothing kernels centered on the atoms. Rotational invariance of the fingerprint is achieved by aligning, for each fingerprint instance, the neighboring atoms onto a local canonical coordinate frame computed from a kernel minisum optimization procedure. We show that this approach is superior over principal components analysis-based methods especially when the atomistic neighborhood is sparse and/or contains symmetry. We propose that the "distance" between the density fields be measured using a volume integral of their pointwise difference. This can be efficiently computed using optimal quadrature rules, which only require discrete sampling at a small number of grid points. We also experiment on the choice of weight functions for constructing the density fields and characterize their performance for fitting interatomic potentials. The applicability of the fingerprint is demonstrated through a set of benchmark problems.

  10. Atomistic nature in band-to-band tunneling in two-dimensional silicon pn tunnel diodes

    International Nuclear Information System (INIS)

    Tabe, Michiharu; Tan, Hoang Nhat; Mizuno, Takeshi; Muruganathan, Manoharan; Anh, Le The; Mizuta, Hiroshi; Nuryadi, Ratno; Moraru, Daniel

    2016-01-01

    We study low-temperature transport properties of two-dimensional (2D) Si tunnel diodes, or Si Esaki diodes, with a lateral layout. In ordinary Si Esaki diodes, interband tunneling current is severely limited because of the law of momentum conservation, while nanoscale Esaki diodes may behave differently due to the dopants in the narrow depletion region, by atomistic effects which release such current limitation. In thin-Si lateral highly doped pn diodes, we find clear signatures of interband tunneling between 2D-subbands involving phonon assistance. More importantly, the tunneling current is sharply enhanced in a narrow voltage range by resonance via a pair of a donor- and an acceptor-atom in the pn junction region. Such atomistic behavior is recognized as a general feature showing up only in nanoscale tunnel diodes. In particular, a donor-acceptor pair with deeper ground-state energies is likely to be responsible for such a sharply enhanced current peak, tunable by external biases.

  11. Prediction of Material Properties of Nanostructured Polymer Composites Using Atomistic Simulations

    Science.gov (United States)

    Hinkley, J.A.; Clancy, T.C.; Frankland, S.J.V.

    2009-01-01

    Atomistic models of epoxy polymers were built in order to assess the effect of structure at the nanometer scale on the resulting bulk properties such as elastic modulus and thermal conductivity. Atomistic models of both bulk polymer and carbon nanotube polymer composites were built. For the bulk models, the effect of moisture content and temperature on the resulting elastic constants was calculated. A relatively consistent decrease in modulus was seen with increasing temperature. The dependence of modulus on moisture content was less consistent. This behavior was seen for two different epoxy systems, one containing a difunctional epoxy molecule and the other a tetrafunctional epoxy molecule. Both epoxy structures were crosslinked with diamine curing agents. Multifunctional properties were calculated with the nanocomposite models. Molecular dynamics simulation was used to estimate the interfacial thermal (Kapitza) resistance between the carbon nanotube and the surrounding epoxy matrix. These estimated values were used in a multiscale model in order to predict the thermal conductivity of a nanocomposite as a function of the nanometer scaled molecular structure.

  12. An atomistic interpretation of Planck's 1900 derivation of his radiation law

    International Nuclear Information System (INIS)

    Irons, F.E.

    2000-01-01

    In deriving his radiation law in 1900, Max Planck employed a simple harmonic oscillator to model the exchange of energy between radiation and matter. Traditionally the harmonic oscillator has been viewed as modelling an entity which is itself oscillating, although a suitable oscillating entity has not been forthcoming. (Opinion is divided between a material oscillator, an imaginary oscillator and a need to revise Planck's derivation to apply to cavity modes of oscillation). We offer a novel, atomistic interpretation of Planck's derivation wherein the harmonic oscillator models a transition between the internal quantum states of an atom|not a normal electronic atom characterised by possible energies 0 and hν, but an atom populated by subatomic bosons (such as pions) and characterised by multiple occupancy of quantum states and possible energies nhν (n = 0;1;2; ...). We show how Planck's derivation can be varied to accommodate electronic atoms. A corollary to the atomistic interpretation is that Planck's derivation can no longer be construed as support for the postulate that material oscillating entities can have only those energies that are multiples of hν. Copyright (2000) CSIRO Australia

  13. Optimal kernel shape and bandwidth for atomistic support of continuum stress

    International Nuclear Information System (INIS)

    Ulz, Manfred H; Moran, Sean J

    2013-01-01

    The treatment of atomistic scale interactions via molecular dynamics simulations has recently found favour for multiscale modelling within engineering. The estimation of stress at a continuum point on the atomistic scale requires a pre-defined kernel function. This kernel function derives the stress at a continuum point by averaging the contribution from atoms within a region surrounding the continuum point. This averaging volume, and therefore the associated stress at a continuum point, is highly dependent on the bandwidth and shape of the kernel. In this paper we propose an effective and entirely data-driven strategy for simultaneously computing the optimal shape and bandwidth for the kernel. We thoroughly evaluate our proposed approach on copper using three classical elasticity problems. Our evaluation yields three key findings: firstly, our technique can provide a physically meaningful estimation of kernel bandwidth; secondly, we show that a uniform kernel is preferred, thereby justifying the default selection of this kernel shape in future work; and thirdly, we can reliably estimate both of these attributes in a data-driven manner, obtaining values that lead to an accurate estimation of the stress at a continuum point. (paper)

  14. Mechanical properties of silicon in subsurface damage layer from nano-grinding studied by atomistic simulation

    Directory of Open Access Journals (Sweden)

    Zhiwei Zhang

    2018-05-01

    Full Text Available Ultra-thin silicon wafer is highly demanded by semi-conductor industry. During wafer thinning process, the grinding technology will inevitably induce damage to the surface and subsurface of silicon wafer. To understand the mechanism of subsurface damage (SSD layer formation and mechanical properties of SSD layer, atomistic simulation is the effective tool to perform the study, since the SSD layer is in the scale of nanometer and hardly to be separated from underneath undamaged silicon. This paper is devoted to understand the formation of SSD layer, and the difference between mechanical properties of damaged silicon in SSD layer and ideal silicon. With the atomistic model, the nano-grinding process could be performed between a silicon workpiece and diamond tool under different grinding speed. To reach a thinnest SSD layer, nano-grinding speed will be optimized in the range of 50-400 m/s. Mechanical properties of six damaged silicon workpieces with different depths of cut will be studied. The SSD layer from each workpiece will be isolated, and a quasi-static tensile test is simulated to perform on the isolated SSD layer. The obtained stress-strain curve is an illustration of overall mechanical properties of SSD layer. By comparing the stress-strain curves of damaged silicon and ideal silicon, a degradation of Young’s modulus, ultimate tensile strength (UTS, and strain at fracture is observed.

  15. Intergranular fracture in UO2: derivation of traction-separation law from atomistic simulations

    Energy Technology Data Exchange (ETDEWEB)

    Yongfeng Zhang; Paul C Millett; Michael R Tonks; Xian-Ming Bai; S Bulent Biner

    2013-10-01

    In this study, the intergranular fracture behavior of UO2 was studied by molecular dynamics simulations using the Basak potential. In addition, the constitutive traction-separation law was derived from atomistic data using the cohesive-zone model. In the simulations a bicrystal model with the (100) symmetric tilt E5 grain boundaries was utilized. Uniaxial tension along the grain boundary normal was applied to simulate Mode-I fracture. The fracture was observed to propagate along the grain boundary by micro-pore nucleation and coalescence, giving an overall intergranular fracture behavior. Phase transformations from the Fluorite to the Rutile and Scrutinyite phases were identified at the propagating crack tips. These new phases are metastable and they transformed back to the Fluorite phase at the wake of crack tips as the local stress concentration was relieved by complete cracking. Such transient behavior observed at atomistic scale was found to substantially increase the energy release rate for fracture. Insertion of Xe gas into the initial notch showed minor effect on the overall fracture behavior.

  16. Lattice Thermal Conductivity of Ultra High Temperature Ceramics (UHTC) ZrB2 and HfB2 from Atomistic Simulations

    Science.gov (United States)

    Lawson, John W.; Daw, Murray S.; Bauschlicher, Charles W.

    2012-01-01

    Ultra high temperature ceramics (UHTC) including ZrB2 and HfB2 have a number of properties that make them attractive for applications in extreme environments. One such property is their high thermal conductivity. Computational modeling of these materials will facilitate understanding of fundamental mechanisms, elucidate structure-property relationships, and ultimately accelerate the materials design cycle. Progress in computational modeling of UHTCs however has been limited in part due to the absence of suitable interatomic potentials. Recently, we developed Tersoff style parameterizations of such potentials for both ZrB2 and HfB2 appropriate for atomistic simulations. As an application, Green-Kubo molecular dynamics simulations were performed to evaluate the lattice thermal conductivity for single crystals of ZrB2 and HfB2. The atomic mass difference in these binary compounds leads to oscillations in the time correlation function of the heat current, in contrast to the more typical monotonic decay seen in monoatomic materials such as Silicon, for example. Results at room temperature and at elevated temperatures will be reported.

  17. Fundamentals of condensed matter physics

    CERN Document Server

    Cohen, Marvin L

    2016-01-01

    Based on an established course and covering the fundamentals, central areas, and contemporary topics of this diverse field, Fundamentals of Condensed Matter Physics is a much-needed textbook for graduate students. The book begins with an introduction to the modern conceptual models of a solid from the points of view of interacting atoms and elementary excitations. It then provides students with a thorough grounding in electronic structure as a starting point to understand many properties of condensed matter systems - electronic, structural, vibrational, thermal, optical, transport, magnetic and superconductivity - and methods to calculate them. Taking readers through the concepts and techniques, the text gives both theoretically and experimentally inclined students the knowledge needed for research and teaching careers in this field. It features 200 illustrations, 40 worked examples and 150 homework problems for students to test their understanding. Solutions to the problems for instructors are available at w...

  18. DOE Fundamentals Handbook: Classical Physics

    International Nuclear Information System (INIS)

    1992-06-01

    The Classical Physics Fundamentals Handbook was developed to assist nuclear facility operating contractors provide operators, maintenance personnel, and the technical staff with the necessary fundamentals training to ensure a basic understanding of physical forces and their properties. The handbook includes information on the units used to measure physical properties; vectors, and how they are used to show the net effect of various forces; Newton's Laws of motion, and how to use these laws in force and motion applications; and the concepts of energy, work, and power, and how to measure and calculate the energy involved in various applications. This information will provide personnel with a foundation for understanding the basic operation of various types of DOE nuclear facility systems and equipment

  19. Fundamentals of estuarine physical oceanography

    CERN Document Server

    Bruner de Miranda, Luiz; Kjerfve, Björn; Castro Filho, Belmiro Mendes de

    2017-01-01

    This book provides an introduction to the complex system functions, variability and human interference in ecosystem between the continent and the ocean. It focuses on circulation, transport and mixing of estuarine and coastal water masses, which is ultimately related to an understanding of the hydrographic and hydrodynamic characteristics (salinity, temperature, density and circulation), mixing processes (advection and diffusion), transport timescales such as the residence time and the exposure time. In the area of physical oceanography, experiments using these water bodies as a natural laboratory and interpreting their circulation and mixing processes using theoretical and semi-theoretical knowledge are of fundamental importance. Small-scale physical models may also be used together with analytical and numerical models. The book highlights the fact that research and theory are interactive, and the results provide the fundamentals for the development of the estuarine research.

  20. Protection of fundamental rights today

    International Nuclear Information System (INIS)

    Meyer-Abich, K.M.

    1984-01-01

    Technical developments can both change the methods of dealing with existing conflicts, and cause new conflicts. Meyer-Abich analyzes five conflicts caused by the technological development in the solution of which the constitutional, liberal, and democratic protection of fundamental rights is not at all guaranteed. Meyer-Abich thinks that these new conflicts can be solved in the framework of the liberal constitutional state, if legal and political consequences are taken in order to guarantee the uncharged protection of fundamental rights under changing conditions. The necessary reforms can, however, only be realized if the way how state and science see themselves changes. Both have to give up their one-sidedness into which have been pushed by conflict which havbe been caused by the scientific and technical development. Only then it will be possible to solve the jemerging conflicts without eopardizing the integritiy of the society. (orig.) [de

  1. THE FUNDAMENTS OF EXPLANATORY CAUSES

    Directory of Open Access Journals (Sweden)

    Lavinia Mihaela VLĂDILĂ

    2015-07-01

    Full Text Available The new Criminal Code in the specter of the legal life the division of causes removing the criminal feature of the offence in explanatory causes and non-attributable causes. This dichotomy is not without legal and factual fundaments and has been subjected to doctrinaire debates even since the period when the Criminal Code of 1969 was still in force. From our perspective, one of the possible legal fundaments of the explanatory causes results from that the offence committed is based on the protection of a right at least equal with the one prejudiced by the action of aggression, salvation, by the legal obligation imposed or by the victim’s consent.

  2. Modern measurements fundamentals and applications

    CERN Document Server

    Petri, D; Carbone, P; Catelani, M

    2015-01-01

    This book explores the modern role of measurement science for both the technically most advanced applications and in everyday and will help readers gain the necessary skills to specialize their knowledge for a specific field in measurement. Modern Measurements is divided into two parts. Part I (Fundamentals) presents a model of the modern measurement activity and the already recalled fundamental bricks. It starts with a general description that introduces these bricks and the uncertainty concept. The next chapters provide an overview of these bricks and finishes (Chapter 7) with a more general and complex model that encompasses both traditional (hard) measurements and (soft) measurements, aimed at quantifying non-physical concepts, such as quality, satisfaction, comfort, etc. Part II (Applications) is aimed at showing how the concepts presented in Part I can be usefully applied to design and implement measurements in some very impor ant and broad fields. The editors cover System Identification (Chapter 8...

  3. Fundamental investigations of catalyst nanoparticles

    DEFF Research Database (Denmark)

    Elkjær, Christian Fink

    and economic development in the 20th century. There is however a downside to this development and we are seeing significant pollution and pressure on resources. Catalysis therefore has an increasingly important role in limiting pollution and optimizing the use of resources. This development will depend on our...... fundamental understanding of catalytic processes and our ability to make use of that understanding. This thesis presents fundamental studies of catalyst nanoparticles with particular focus on dynamic processes. Such studies often require atomic-scale characterization, because the catalytic conversion takes...... important that we only study intrinsic structures and phenomena and not those that may be induced by the high energy electrons used to image the specimen. This requires careful consideration of the influence of the electron beam in order to understand, control and minimize that influence. I present four...

  4. Fundamentals of electronic systems design

    CERN Document Server

    Lienig, Jens

    2017-01-01

    This textbook covers the design of electronic systems from the ground up, from drawing and CAD essentials to recycling requirements. Chapter by chapter, it deals with the challenges any modern system designer faces: the design process and its fundamentals, such as technical drawings and CAD, electronic system levels, assembly and packaging issues and appliance protection classes, reliability analysis, thermal management and cooling, electromagnetic compatibility (EMC), all the way to recycling requirements and environmental-friendly design principles. Enables readers to face various challenges of designing electronic systems, including coverage from various engineering disciplines; Written to be accessible to readers of varying backgrounds; Uses illustrations extensively to reinforce fundamental concepts; Organized to follow essential design process, although chapters are self-contained and can be read in any order.

  5. Fundamental research in developing countries

    International Nuclear Information System (INIS)

    Moravesik, M.J.

    1964-01-01

    Technical assistance is today a widespread activity. Large numbers of persons with special qualifications in the applied sciences go to the developing countries to work on specific research and development projects, as do educationists on Fulbright or other programmes - usually to teach elementary or intermediate courses. But I believe that until now it has been rare for a person primarily interested in fundamental research to go to one of these countries to help build up advanced education and pure research work. Having recently returned from such an assignment, and having found it a most stimulating and enlightening experience, I feel moved to urge strongly upon others who may be in a position to do so that they should seek similar experience themselves. The first step is to show that advanced education and fundamental research are badly needed in the under-developed countries.

  6. Fundamentals of plastic optical fibers

    CERN Document Server

    Koike, Yasuhiro

    2014-01-01

    Polymer photonics is an interdisciplinary field which demands excellence both in optics (photonics) and materials science (polymer). However, theses disciplines have developed independently, and therefore the demand for a comprehensive work featuring the fundamentals of photonic polymers is greater than ever.This volume focuses on Polymer Optical Fiber and their applications. The first part of the book introduces typical optical fibers according to their classifications of material, propagating mode, and structure. Optical properties, the high bandwidth POF and transmission loss are discussed,

  7. DOE fundamentals handbook: Material science

    International Nuclear Information System (INIS)

    1993-01-01

    This handbook was developed to assist nuclear facility operating contractors in providing operators, maintenance personnel, and the technical staff with the necessary fundamentals training to ensure a basic understanding of the structure and properties of metals. This volume contains the two modules: structure of metals (bonding, common lattic types, grain structure/boundary, polymorphis, alloys, imperfections in metals) and properties of metals (stress, strain, Young modulus, stress-strain relation, physical properties, working of metals, corrosion, hydrogen embrittlement, tritium/material compatibility)

  8. Atomistic materials modeling of complex systems: Carbynes, carbon nanotube devices and bulk metallic glasses

    Science.gov (United States)

    Luo, Weiqi

    The key to understanding and predicting the behavior of materials is the knowledge of their structures. Many properties of materials samples are not solely determined by their average chemical compositions which one may easily control. Instead, they are profoundly influenced by structural features of different characteristic length scales. Starting in the last century, metallurgical engineering has mostly been microstructure engineering. With the further evolution of materials science, structural features of smaller length scales down to the atomic structure, have become of interest for the purpose of properties engineering and functionalizing materials and are, therefore, subjected to study. As computer modeling is becoming more powerful due to the dramatic increase of computational resources and software over the recent decades, there is an increasing demand for atomistic simulations with the goal of better understanding materials behavior on the atomic scale. Density functional theory (DFT) is a quantum mechanics based approach to calculate electron distribution, total energy and interatomic forces with high accuracy. From these, atomic structures and thermal effects can be predicted. However, DFT is mostly applied to relatively simple systems because it is computationally very demanding. In this thesis, the current limits of DFT applications are explored by studying relatively complex systems, namely, carbynes, carbon nanotube (CNT) devices and bulk metallic glasses (BMGs). Special care is taken to overcome the limitations set by small system sizes and time scales that often prohibit DFT from being applied to realistic systems under realistic external conditions. In the first study, we examine the possible existence of a third solid phase of carbon with linear bonding called carbyne, which has been suggested in the literature and whose formation has been suggested to be detrimental to high-temperature carbon materials. We have suggested potential structures for

  9. Major advances in fundamental dairy cattle nutrition.

    Science.gov (United States)

    Drackley, J K; Donkin, S S; Reynolds, C K

    2006-04-01

    Fundamental nutrition seeks to describe the complex biochemical reactions involved in assimilation and processing of nutrients by various tissues and organs, and to quantify nutrient movement (flux) through those processes. Over the last 25 yr, considerable progress has been made in increasing our understanding of metabolism in dairy cattle. Major advances have been made at all levels of biological organization, including the whole animal, organ systems, tissues, cells, and molecules. At the whole-animal level, progress has been made in delineating metabolism during late pregnancy and the transition to lactation, as well as in whole-body use of energy-yielding substrates and amino acids for growth in young calves. An explosion of research using multicatheterization techniques has led to better quantitative descriptions of nutrient use by tissues of the portal-drained viscera (digestive tract, pancreas, and associated adipose tissues) and liver. Isolated tissue preparations have provided important information on the interrelationships among glucose, fatty acid, and amino acid metabolism in liver, adipose tissue, and mammary gland, as well as the regulation of these pathways during different physiological states. Finally, the last 25 yr has witnessed the birth of "molecular biology" approaches to understanding fundamental nutrition. Although measurements of mRNA abundance for proteins of interest already have provided new insights into regulation of metabolism, the next 25 yr will likely see remarkable advances as these techniques continue to be applied to problems of dairy cattle biology. Integration of the "omics" technologies (functional genomics, proteomics, and metabolomics) with measurements of tissue metabolism obtained by other methods is a particularly exciting prospect for the future. The result should be improved animal health and well being, more efficient dairy production, and better models to predict nutritional requirements and provide rations to meet

  10. Fundamental Structure of Loop Quantum Gravity

    Science.gov (United States)

    Han, Muxin; Ma, Yongge; Huang, Weiming

    In the recent twenty years, loop quantum gravity, a background independent approach to unify general relativity and quantum mechanics, has been widely investigated. The aim of loop quantum gravity is to construct a mathematically rigorous, background independent, non-perturbative quantum theory for a Lorentzian gravitational field on a four-dimensional manifold. In the approach, the principles of quantum mechanics are combined with those of general relativity naturally. Such a combination provides us a picture of, so-called, quantum Riemannian geometry, which is discrete on the fundamental scale. Imposing the quantum constraints in analogy from the classical ones, the quantum dynamics of gravity is being studied as one of the most important issues in loop quantum gravity. On the other hand, the semi-classical analysis is being carried out to test the classical limit of the quantum theory. In this review, the fundamental structure of loop quantum gravity is presented pedagogically. Our main aim is to help non-experts to understand the motivations, basic structures, as well as general results. It may also be beneficial to practitioners to gain insights from different perspectives on the theory. We will focus on the theoretical framework itself, rather than its applications, and do our best to write it in modern and precise langauge while keeping the presentation accessible for beginners. After reviewing the classical connection dynamical formalism of general relativity, as a foundation, the construction of the kinematical Ashtekar-Isham-Lewandowski representation is introduced in the content of quantum kinematics. The algebraic structure of quantum kinematics is also discussed. In the content of quantum dynamics, we mainly introduce the construction of a Hamiltonian constraint operator and the master constraint project. At last, some applications and recent advances are outlined. It should be noted that this strategy of quantizing gravity can also be extended to

  11. Study of the embedded atom method of atomistic calculations for metals and alloys. Final report, March 1, 1986--February 29, 1992

    International Nuclear Information System (INIS)

    Johnson, R.A.

    1992-04-01

    Solids have been studied by atomistic modeling since the earliest availability of computers for scientific research. By the mid sixties, it was understood that models for metals based on reasonably short ranged two-body forces coupled with a global volume dependent contribution to the crystal energy yielded surprisingly good results for bulk calculations, but were unsatisfactory at surfaces. Little progress was made until the early eighties, when Daw and Baskes developed the Embedded-Atom Method (EAM) based on density functional theory and intended primarily for tight-packed transitional metals, and Finnis and Sinclair developed a model based on tight binding theory and intended primarily for bcc transition metals. The underlying mathematical format of both approaches is the same, and provides an extension of the earlier models through a function which in practice provides a measure of local volume dependence. The primary purpose of this research project was to investigate the implications of this mathematical format and to use the resulting insight to correlate the known physical input data with computed results of properties that are difficult to access experimentally. Embedded-Atom Method terminology is used, but this research is applicable as well to the Finnis-Sinclair model

  12. Fundamental requirements for petrochemical development

    International Nuclear Information System (INIS)

    Flint, G. B.

    1999-01-01

    The development of NOVA Chemicals over the past 20 years is described as an illustration of how the petrochemical industry provides markets for natural gas, natural gas liquids and the products of crude oil distillation, and functions as a conduit for upgrading products which would otherwise be sold into the fuel market. Some fundamental characteristics of the business which are foundations for competitiveness are reviewed in the process. These fundamentals help to understand why the industry locates in certain geographic regions of the world, which are often remote from end-use markets. Chief among these fundamentals is access to an adequate supply of appropriately priced feedstock; this is the single most important reason why chemical companies continue to emphasize developments in areas of the world where feedstock are advantageously priced. The cost of operations is equally significant. Cost depends not so much on location but on the scale of operations, hence the tendency towards large scale plants. Plant and product rationalization, technology and product development synergies and leverage with suppliers are all opportunities for cost reduction throughout the product supply chain. The combination of lower natural gas cost in Alberta, the lower fixed cost of extraction and the economies of scale achieved by large scale operation (five billion pounds per year of polyethylene production capacity) are the crucial factors that will enable NOVA Chemicals to maintain its competitive position and to weather the highs and lows in industry price fluctuations

  13. Safeguarding our environment: insight from an African ...

    African Journals Online (AJOL)

    The care and management of the natural environment constitutes an important aspect of environmental philosophy; an area of study that critically scrutinizes and evaluates human activities in his environment. African environmental ethics approaches problematic fundamental issues in deep ecology with a unique insight, ...

  14. Atomistic simulation of the premelting of iron and aluminum : Implications for high-pressure melting-curve measurements

    NARCIS (Netherlands)

    Starikov, Sergey V.; Stegailov, Vladimir V.

    2009-01-01

    Using atomistic simulations we show the importance of the surface premelting phenomenon for the melting-curve measurements at high pressures. The model under consideration mimics the experimental conditions deployed for melting studies with diamond-anvil cells. The iron is considered in this work

  15. Finite element analysis of an atomistically derived cohesive model for brittle fracture

    International Nuclear Information System (INIS)

    Lloyd, J T; McDowell, D L; Zimmerman, J A; Jones, R E; Zhou, X W

    2011-01-01

    In order to apply information from molecular dynamics (MD) simulations in problems governed by engineering length and time scales, a coarse graining methodology must be used. In previous work by Zhou et al (2009 Acta Mater. 57 4671–86), a traction-separation cohesive model was developed using results from MD simulations with atomistic-to-continuum measures of stress and displacement. Here, we implement this cohesive model within a combined finite element/cohesive surface element framework (referred to as a finite element approach or FEA), and examine the ability for the atomistically informed FEA to directly reproduce results from MD. We find that FEA shows close agreement of both stress and crack opening displacement profiles at the cohesive interface, although some differences do exist that can be attributed to the stochastic nature of finite temperature MD. The FEA methodology is then used to study slower loading rates that are computationally expensive for MD. We find that the crack growth process initially exhibits a rate-independent relationship between crack length and boundary displacement, followed by a rate-dependent regime where, at a given amount of boundary displacement, a lower applied strain rate produces a longer crack length. Our method is also extended to larger length scales by simulating a compact tension fracture-mechanics specimen with sub-micrometer dimensions. Such a simulation shows a computational speedup of approximately four orders of magnitude over conventional atomistic simulation, while exhibiting the expected fracture-mechanics response. Finally, differences between FEA and MD are explored with respect to ensemble and temperature effects in MD, and their impact on the cohesive model and crack growth behavior. These results enable us to make several recommendations to improve the methodology used to derive cohesive laws from MD simulations. In light of this work, which has critical implications for efforts to derive continuum laws

  16. Fundamental solutions of singular SPDEs

    International Nuclear Information System (INIS)

    Selesi, Dora

    2011-01-01

    Highlights: → Fundamental solutions of linear SPDEs are constructed. → Wick-convolution product is introduced for the first time. → Fourier transformation maps Wick-convolution into Wick product. → Solutions of linear SPDEs are expressed via Wick-convolution with fundamental solutions. → Stochastic Helmholtz equation is solved. - Abstract: This paper deals with some models of mathematical physics, where random fluctuations are modeled by white noise or other singular Gaussian generalized processes. White noise, as the distributional derivative od Brownian motion, which is the most important case of a Levy process, is defined in the framework of Hida distribution spaces. The Fourier transformation in the framework of singular generalized stochastic processes is introduced and its applications to solving stochastic differential equations involving Wick products and singularities such as the Dirac delta distribution are presented. Explicit solutions are obtained in form of a chaos expansion in the Kondratiev white noise space, while the coefficients of the expansion are tempered distributions. Stochastic differential equations of the form P(ω, D) ◊ u(x, ω) = A(x, ω) are considered, where A is a singular generalized stochastic process and P(ω, D) is a partial differential operator with random coefficients. We introduce the Wick-convolution operator * which enables us to express the solution as u = s*A ◊ I ◊(-1) , where s denotes the fundamental solution and I is the unit random variable. In particular, the stochastic Helmholtz equation is solved, which in physical interpretation describes waves propagating with a random speed from randomly appearing point sources.

  17. Communication technology update and fundamentals

    CERN Document Server

    Grant, August E

    2014-01-01

    A classic now in its 14th edition, Communication Technology Update and Fundamentals is the single best resource for students and professionals looking to brush up on how these technologies have developed, grown, and converged, as well as what's in store for the future. It begins by developing the communication technology framework-the history, ecosystem, and structure-then delves into each type of technology, including everything from mass media, to computers and consumer electronics, to networking technologies. Each chapter is written by faculty and industry experts who p

  18. Quantum Uncertainty and Fundamental Interactions

    Directory of Open Access Journals (Sweden)

    Tosto S.

    2013-04-01

    Full Text Available The paper proposes a simplified theoretical approach to infer some essential concepts on the fundamental interactions between charged particles and their relative strengths at comparable energies by exploiting the quantum uncertainty only. The worth of the present approach relies on the way of obtaining the results, rather than on the results themselves: concepts today acknowledged as fingerprints of the electroweak and strong interactions appear indeed rooted in the same theoretical frame including also the basic principles of special and general relativity along with the gravity force.

  19. Photovoltaics fundamentals, technology and practice

    CERN Document Server

    Mertens, Konrad

    2013-01-01

    Concise introduction to the basic principles of solar energy, photovoltaic systems, photovoltaic cells, photovoltaic measurement techniques, and grid connected systems, overviewing the potential of photovoltaic electricity for students and engineers new to the topic After a brief introduction to the topic of photovoltaics' history and the most important facts, Chapter 1 presents the subject of radiation, covering properties of solar radiation, radiation offer, and world energy consumption. Chapter 2 looks at the fundamentals of semiconductor physics. It discusses the build-up of semiconducto

  20. Plasma expansion: fundamentals and applications

    International Nuclear Information System (INIS)

    Engeln, R; Mazouffre, S; Vankan, P; Bakker, I; Schram, D C

    2002-01-01

    The study of plasma expansion is interesting from a fundamental point of view as well as from a more applied point of view. We here give a short overview of the way properties like density, velocity and temperature behave in an expanding thermal plasma. Experimental data show that the basic phenomena of plasma expansion are to some extent similar to those of the expansion of a hot neutral gas. From the application point of view, we present first results on the use of an expanding thermal plasma in the plasma-activated catalysis of ammonia, from N 2 -H 2 mixtures

  1. Fundamentals of gas particle flow

    CERN Document Server

    Rudinger, G

    1980-01-01

    Fundamentals of Gas-Particle Flow is an edited, updated, and expanded version of a number of lectures presented on the "Gas-Solid Suspensions” course organized by the von Karman Institute for Fluid Dynamics. Materials presented in this book are mostly analytical in nature, but some experimental techniques are included. The book focuses on relaxation processes, including the viscous drag of single particles, drag in gas-particles flow, gas-particle heat transfer, equilibrium, and frozen flow. It also discusses the dynamics of single particles, such as particles in an arbitrary flow, in a r

  2. Testing Fundamental Gravitation in Space

    Energy Technology Data Exchange (ETDEWEB)

    Turyshev, Slava G.

    2013-10-15

    General theory of relativity is a standard theory of gravitation; as such, it is used to describe gravity when the problems in astronomy, astrophysics, cosmology, and fundamental physics are concerned. The theory is also relied upon in many modern applications involving spacecraft navigation, geodesy, and time transfer. Here we review the foundations of general relativity and discuss its current empirical status. We describe both the theoretical motivation and the scientific progress that may result from the new generation of high-precision tests that are anticipated in the near future.

  3. Current challenges in fundamental physics

    Science.gov (United States)

    Egana Ugrinovic, Daniel

    The discovery of the Higgs boson at the Large Hadron Collider completed the Standard Model of particle physics. The Standard Model is a remarkably successful theory of fundamental physics, but it suffers from severe problems. It does not provide an explanation for the origin or stability of the electroweak scale nor for the origin and structure of flavor and CP violation. It predicts vanishing neutrino masses, in disagreement with experimental observations. It also fails to explain the matter-antimatter asymmetry of the universe, and it does not provide a particle candidate for dark matter. In this thesis we provide experimentally testable solutions for most of these problems and we study their phenomenology.

  4. Short-range fundamental forces

    International Nuclear Information System (INIS)

    Antoniadis, I.; Baessler, S.; Buchner, M.; Fedorov, V.V.; Hoedl, S.; Nesvizhevsky, V.V.; Pignol, G.; Protasov, K.V.; Lambrecht, A.; Reynaud, S.; Sobolev, Y.

    2010-01-01

    We consider theoretical motivations to search for extra short-range fundamental forces as well as experiments constraining their parameters. The forces could be of two types: 1) spin-independent forces; 2) spin-dependent axion-like forces. Different experimental techniques are sensitive in respective ranges of characteristic distances. The techniques include measurements of gravity at short distances, searches for extra interactions on top of the Casimir force, precision atomic and neutron experiments. We focus on neutron constraints, thus the range of characteristic distances considered here corresponds to the range accessible for neutron experiments

  5. Fundamentals of affinity cell separations.

    Science.gov (United States)

    Zhang, Ye; Lyons, Veronica; Pappas, Dimitri

    2018-03-01

    Cell separations using affinity methods continue to be an enabling science for a wide variety of applications. In this review, we discuss the fundamental aspects of affinity separation, including the competing forces for cell capture and elution, cell-surface interactions, and models for cell adhesion. Factors affecting separation performance such as bond affinity, contact area, and temperature are presented. We also discuss and demonstrate the effects of nonspecific binding on separation performance. Metrics for evaluating cell separations are presented, along with methods of comparing separation techniques for cell isolation using affinity capture. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. Fundamentals of liquid crystal devices

    CERN Document Server

    Yang, Deng-Ke

    2014-01-01

    Revised throughout to cover the latest developments in the fast moving area of display technology, this 2nd edition of Fundamentals of Liquid Crystal Devices, will continue to be a valuable resource for those wishing to understand the operation of liquid crystal displays. Significant updates include new material on display components, 3D LCDs and blue-phase displays which is one of the most promising new technologies within the field of displays and it is expected that this new LC-technology will reduce the response time and the number of optical components of LC-modules. Prof. Yang is a pion

  7. DOE fundamentals handbook: Material science

    International Nuclear Information System (INIS)

    1993-01-01

    This handbook was developed to assist nuclear facility operating contractors in providing operators, maintenance personnel, and the technical staff with the necessary fundamentals training to ensure a basic understanding of the structure and properties of metals. This volume contains the following modules: thermal shock (thermal stress, pressurized thermal shock), brittle fracture (mechanism, minimum pressurization-temperature curves, heatup/cooldown rate limits), and plant materials (properties considered when selecting materials, fuel materials, cladding and reflectors, control materials, nuclear reactor core problems, plant material problems, atomic displacement due to irradiation, thermal and displacement spikes due to irradiation, neutron capture effect, radiation effects in organic compounds, reactor use of aluminum)

  8. Fundamental Vibration of Molecular Hydrogen

    Science.gov (United States)

    Dickenson, G. D.; Niu, M. L.; Salumbides, E. J.; Komasa, J.; Eikema, K. S. E.; Pachucki, K.; Ubachs, W.

    2013-05-01

    The fundamental ground tone vibration of H2, HD, and D2 is determined to an accuracy of 2×10-4cm-1 from Doppler-free laser spectroscopy in the collisionless environment of a molecular beam. This rotationless vibrational splitting is derived from the combination difference between electronic excitation from the X1Σg+, v=0, and v=1 levels to a common EF1Σg+, v=0 level. Agreement within 1σ between the experimental result and a full ab initio calculation provides a stringent test of quantum electrodynamics in a chemically bound system.

  9. Foam engineering fundamentals and applications

    CERN Document Server

    2012-01-01

    Containing contributions from leading academic and industrial researchers, this book provides a much needed update of foam science research. The first section of the book presents an accessible summary of the theory and fundamentals of foams. This includes chapters on morphology, drainage, Ostwald ripening, coalescence, rheology, and pneumatic foams. The second section demonstrates how this theory is used in a wide range of industrial applications, including foam fractionation, froth flotation and foam mitigation. It includes chapters on suprafroths, flotation of oil sands, foams in enhancing petroleum recovery, Gas-liquid Mass Transfer in foam, foams in glass manufacturing, fire-fighting foam technology and consumer product foams.

  10. Fundamental aspects of cathodic sputtering

    International Nuclear Information System (INIS)

    Harman, R.

    1979-01-01

    The main fundamental aspects and problems of cathodic sputtering used mainly for thin film deposition and sputter etching are discussed. Among many types of known sputtering techniques the radiofrequency /RF/ diode sputtering is the most universal one and is used for deposition of metals, alloys, metallic compounds, semiconductors and insulators. It seems that nowadays the largest number of working sputtering systems is of diode type. Sometimes also the dc or rf triode sputtering systems are used. The problems in these processes are practically equivalent and comparable with the problems in the diode method and therefore our discussion will be, in most cases applicable for both, the diode and triode methods

  11. Computing fundamentals digital literacy edition

    CERN Document Server

    Wempen, Faithe

    2014-01-01

    Computing Fundamentals has been tailor made to help you get up to speed on your Computing Basics and help you get proficient in entry level computing skills. Covering all the key topics, it starts at the beginning and takes you through basic set-up so that you'll be competent on a computer in no time.You'll cover: Computer Basics & HardwareSoftwareIntroduction to Windows 7Microsoft OfficeWord processing with Microsoft Word 2010Creating Spreadsheets with Microsoft ExcelCreating Presentation Graphics with PowerPointConnectivity and CommunicationWeb BasicsNetwork and Internet Privacy and Securit

  12. Fundamentals of ultrasonic phased arrays

    CERN Document Server

    Schmerr, Lester W

    2014-01-01

    This book describes in detail the physical and mathematical foundations of ultrasonic phased array measurements.?The book uses linear systems theory to develop a comprehensive model of the signals and images that can be formed with phased arrays. Engineers working in the field of ultrasonic nondestructive evaluation (NDE) will find in this approach a wealth of information on how to design, optimize and interpret ultrasonic inspections with phased arrays. The fundamentals and models described in the book will also be of significant interest to other fields, including the medical ultrasound and

  13. Fundamental principles of quantum theory

    International Nuclear Information System (INIS)

    Bugajski, S.

    1980-01-01

    After introducing general versions of three fundamental quantum postulates - the superposition principle, the uncertainty principle and the complementarity principle - the question of whether the three principles are sufficiently strong to restrict the general Mackey description of quantum systems to the standard Hilbert-space quantum theory is discussed. An example which shows that the answer must be negative is constructed. An abstract version of the projection postulate is introduced and it is demonstrated that it could serve as the missing physical link between the general Mackey description and the standard quantum theory. (author)

  14. Macroscopic fundamental strings in cosmology

    Energy Technology Data Exchange (ETDEWEB)

    Aharonov, Y; Englert, F; Orloff, J

    1987-12-24

    We show that, when D greater than or equal to 4, theories of closed strings of closed strings in D, non-compact space-time dimensions exhibit a phase transition. The high-temperature phase is characterized by a condensate of arbitrarily long strings with Hausdorff dimension two (area filling curves). We suggest that this stringy phase is the ancestor of the adiabatic era. Fundamental strings could then both drive the inflation and seed, in a way reminiscent of the cosmic string mechanism, the large structures in the universe.

  15. Improved understanding of protein complex offers insight into DNA

    Science.gov (United States)

    Summer Science Writing Internship Improved understanding of protein complex offers insight into DNA clearer understanding of the origin recognition complex (ORC) - a protein complex that directs DNA replication - through its crystal structure offers new insight into fundamental mechanisms of DNA replication

  16. An atomistic analysis of the interface mobility in a massive transformation

    International Nuclear Information System (INIS)

    Bos, C.; Sommer, F.; Mittemeijer, E.J.

    2005-01-01

    A new multi-lattice kinetic Monte Carlo method has been used for an atomistic study on the interpretation of the interface mobility parameter for a massive face-centred cubic (fcc) to body-centred cubic (bcc) transformation in a single element system. For lateral growth of bcc in a system with an fcc(111)//bcc(110) and fcc[112-bar ]//bcc[001-bar ] interface orientation the overall activation energy for the interface mobility parameter is governed by energetically unfavourable atomic jumps. The atoms on the fcc lattice often cannot jump directly to bcc lattice sites because neighbouring atoms block the empty bcc sites. By single unfavourable jumps and by groups of unfavourable jumps a path from fcc to bcc is created. The necessity of these unfavourable jumps leads to an overall activation energy considerably larger than the activation energy barrier for a single atomic jump

  17. An atomistic vision of the Mass Action Law: Prediction of carbon/oxygen defects in silicon

    Energy Technology Data Exchange (ETDEWEB)

    Brenet, G.; Timerkaeva, D.; Caliste, D.; Pochet, P. [CEA, INAC-SP2M, Atomistic Simulation Laboratory, F-38000 Grenoble (France); Univ. Grenoble Alpes, INAC-SP2M, L-Sim, F-38000 Grenoble (France); Sgourou, E. N.; Londos, C. A. [University of Athens, Solid State Physics Section, Panepistimiopolis Zografos, Athens 157 84 (Greece)

    2015-09-28

    We introduce an atomistic description of the kinetic Mass Action Law to predict concentrations of defects and complexes. We demonstrate in this paper that this approach accurately predicts carbon/oxygen related defect concentrations in silicon upon annealing. The model requires binding and migration energies of the impurities and complexes, here obtained from density functional theory (DFT) calculations. Vacancy-oxygen complex kinetics are studied as a model system during both isochronal and isothermal annealing. Results are in good agreement with experimental data, confirming the success of the methodology. More importantly, it gives access to the sequence of chain reactions by which oxygen and carbon related complexes are created in silicon. Beside the case of silicon, the understanding of such intricate reactions is a key to develop point defect engineering strategies to control defects and thus semiconductors properties.

  18. Computer code for the atomistic simulation of lattice defects and dynamics

    International Nuclear Information System (INIS)

    Schiffgens, J.O.; Graves, N.J.; Oster, C.A.

    1980-04-01

    This document has been prepared to satisfy the need for a detailed, up-to-date description of a computer code that can be used to simulate phenomena on an atomistic level. COMENT was written in FORTRAN IV and COMPASS (CDC assembly language) to solve the classical equations of motion for a large number of atoms interacting according to a given force law, and to perform the desired ancillary analysis of the resulting data. COMENT is a dual-purpose intended to describe static defect configurations as well as the detailed motion of atoms in a crystal lattice. It can be used to simulate the effect of temperature, impurities, and pre-existing defects on radiation-induced defect production mechanisms, defect migration, and defect stability

  19. Permutation invariant potential energy surfaces for polyatomic reactions using atomistic neural networks

    Energy Technology Data Exchange (ETDEWEB)

    Kolb, Brian [Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131 (United States); Department of Mechanical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States); Zhao, Bin; Guo, Hua, E-mail: hguo@unm.edu [Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131 (United States); Li, Jun [School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 401331 (China); Jiang, Bin [Department of Chemical Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China)

    2016-06-14

    The applicability and accuracy of the Behler-Parrinello atomistic neural network method for fitting reactive potential energy surfaces is critically examined in three systems, H + H{sub 2} → H{sub 2} + H, H + H{sub 2}O → H{sub 2} + OH, and H + CH{sub 4} → H{sub 2} + CH{sub 3}. A pragmatic Monte Carlo method is proposed to make efficient choice of the atom-centered mapping functions. The accuracy of the potential energy surfaces is not only tested by fitting errors but also validated by direct comparison in dynamically important regions and by quantum scattering calculations. Our results suggest this method is both accurate and efficient in representing multidimensional potential energy surfaces even when dissociation continua are involved.

  20. Permutation invariant potential energy surfaces for polyatomic reactions using atomistic neural networks

    International Nuclear Information System (INIS)

    Kolb, Brian; Zhao, Bin; Guo, Hua; Li, Jun; Jiang, Bin

    2016-01-01

    The applicability and accuracy of the Behler-Parrinello atomistic neural network method for fitting reactive potential energy surfaces is critically examined in three systems, H + H 2 → H 2 + H, H + H 2 O → H 2 + OH, and H + CH 4 → H 2 + CH 3 . A pragmatic Monte Carlo method is proposed to make efficient choice of the atom-centered mapping functions. The accuracy of the potential energy surfaces is not only tested by fitting errors but also validated by direct comparison in dynamically important regions and by quantum scattering calculations. Our results suggest this method is both accurate and efficient in representing multidimensional potential energy surfaces even when dissociation continua are involved.

  1. Atomistic studies of nucleation of He clusters and bubbles in bcc iron

    International Nuclear Information System (INIS)

    Yang, L.; Deng, H.Q.; Gao, F.; Heinisch, H.L.; Kurtz, R.J.; Hu, S.Y.; Li, Y.L.; Zu, X.T.

    2013-01-01

    Atomistic simulations of the nucleation of He clusters and bubbles in bcc iron at 800 K have been carried out using the newly developed Fe–Fe interatomic potential, along with Ackland potential for the Fe–Fe interactions. Microstructure changes were analyzed in detail. We found that a He cluster with four He atoms is able to push out an iron interstitial from the cluster, creating a Frenkel pair. Small He clusters and self-interstitial atom (SIA) can migrate in the matrix, but He-vacancy (He-V) clusters are immobile. Most SIAs form clusters, and only the dislocation loops with a Burgers vector of b = 1/2 appear in the simulations. SIA clusters (or loops) are attached to He-V clusters for He implantation up to 1372 appm, while the He-V cluster–loop complexes with more than one He-V cluster are formed at the He concentration of 2057 appm and larger

  2. Computer code for the atomistic simulation of lattice defects and dynamics. [COMENT code

    Energy Technology Data Exchange (ETDEWEB)

    Schiffgens, J.O.; Graves, N.J.; Oster, C.A.

    1980-04-01

    This document has been prepared to satisfy the need for a detailed, up-to-date description of a computer code that can be used to simulate phenomena on an atomistic level. COMENT was written in FORTRAN IV and COMPASS (CDC assembly language) to solve the classical equations of motion for a large number of atoms interacting according to a given force law, and to perform the desired ancillary analysis of the resulting data. COMENT is a dual-purpose intended to describe static defect configurations as well as the detailed motion of atoms in a crystal lattice. It can be used to simulate the effect of temperature, impurities, and pre-existing defects on radiation-induced defect production mechanisms, defect migration, and defect stability.

  3. Atomistic Force Field for Pyridinium-Based Ionic Liquids: Reliable Transport Properties

    DEFF Research Database (Denmark)

    Voroshylova, I. V.; Chaban, V. V.

    2014-01-01

    Reliable force field (FF) is a central issue in successful prediction of physical chemical properties via computer simulations. This work introduces refined FF parameters for six popular ionic liquids (ILs) of the pyridinium family (butylpyridinium tetrafluoroborate, bis(trifluoromethanesulfonyl)......Reliable force field (FF) is a central issue in successful prediction of physical chemical properties via computer simulations. This work introduces refined FF parameters for six popular ionic liquids (ILs) of the pyridinium family (butylpyridinium tetrafluoroborate, bis......(trifluoromethanesulfonyl)imide, dicyanamide, hexafluorophosphate, triflate, chloride). We elaborate a systematic procedure, which allows accounting for specific cationanion interactions in the liquid phase. Once these interactions are described accurately, all experimentally determined transport properties can be reproduced. We prove...... and elevated temperature. The developed atomistic models provide a systematic refinement upon the well-known Canongia LopesPadua (CL&P) FF. Together with the original CL&P parameters the present models foster a computational investigation of ionic liquids....

  4. Grain-Boundary Resistance in Copper Interconnects: From an Atomistic Model to a Neural Network

    Science.gov (United States)

    Valencia, Daniel; Wilson, Evan; Jiang, Zhengping; Valencia-Zapata, Gustavo A.; Wang, Kuang-Chung; Klimeck, Gerhard; Povolotskyi, Michael

    2018-04-01

    Orientation effects on the specific resistance of copper grain boundaries are studied systematically with two different atomistic tight-binding methods. A methodology is developed to model the specific resistance of grain boundaries in the ballistic limit using the embedded atom model, tight- binding methods, and nonequilibrium Green's functions. The methodology is validated against first-principles calculations for thin films with a single coincident grain boundary, with 6.4% deviation in the specific resistance. A statistical ensemble of 600 large, random structures with grains is studied. For structures with three grains, it is found that the distribution of specific resistances is close to normal. Finally, a compact model for grain-boundary-specific resistance is constructed based on a neural network.

  5. Atomistic computer simulations of FePt nanoparticles. Thermodynamic and kinetic properties

    Energy Technology Data Exchange (ETDEWEB)

    Mueller, M.

    2007-12-20

    In the present dissertation, a hierarchical multiscale approach for modeling FePt nanoparticles by atomistic computer simulations is developed. By describing the interatomic interactions on different levels of sophistication, various time and length scales can be accessed. Methods range from static quantum-mechanic total-energy calculations of small periodic systems to simulations of whole particles over an extended time by using simple lattice Hamiltonians. By employing these methods, the energetic and thermodynamic stability of non-crystalline multiply twinned FePt nanoparticles is investigated. Subsequently, the thermodynamics of the order-disorder transition in FePt nanoparticles is analyzed, including the influence of particle size, composition and modified surface energies by different chemical surroundings. In order to identify processes that reduce or enhance the rate of transformation from the disordered to the ordered state, the kinetics of the ordering transition in FePt nanoparticles is finally investigated by assessing the contributions of surface and volume diffusion. (orig.)

  6. Atomistic spin dynamics simulations on Mn-doped GaAs and CuMn

    Energy Technology Data Exchange (ETDEWEB)

    Hellsvik, Johan, E-mail: johan.hellsvik@fysik.uu.s [Department of Physics and Materials Science, Uppsala University, Box 530, SE-751 21 Uppsala (Sweden)

    2010-01-01

    The magnetic dynamical behavior of two random alloys have been investigated in atomistic spin dynamics (ASD) simulations. For both materials, magnetic exchange parameters calculated with first principles electronic structure methods were used. From experiments it is well known that CuMn is a highly frustrated magnetic system and a good manifestation of a Heisenberg spin glass. In our ASD simulations the behavior of the autocorrelation function indicate spin glass behavior. The diluted magnetic semiconductor (DMS) Mn-doped GaAs is engineered with hopes of high enough Curie temperatures to operate in spintronic devices. Impurities such as As antisites and Mn interstitials change the exhange couplings from being mainly ferromagnetic to also have antiferromagnetic components. We explore how the resulting frustration affects the magnetization dynamics for a varying rate of As antisites.

  7. Atomistic modeling of the structural components of the blood-brain barrier

    Science.gov (United States)

    Glukhova, O. E.; Grishina, O. A.; Slepchenkov, M. M.

    2015-03-01

    Blood-brain barrier, which is a barrage system between the brain and blood vessels, plays a key role in the "isolation" of the brain of unnecessary information, and reduce the "noise" in the interneuron communication. It is known that the barrier function of the BBB strictly depends on the initial state of the organism and changes significantly with age and, especially in developing the "vascular accidents". Disclosure mechanisms of regulation of the barrier function will develop new ways to deliver neurotrophic drugs to the brain in the newborn. The aim of this work is the construction of atomistic models of structural components of the blood-brain barrier to reveal the mechanisms of regulation of the barrier function.

  8. Study of the embedded atom method of atomistic calculations for metals and alloys

    International Nuclear Information System (INIS)

    Johnson, R.A.

    1990-10-01

    Two projects were completed in the past year. The stability of a series of binary alloys was calculated using the embedded-atom method (EAM) with an analytic form for two-body potentials derived previously. Both disordered alloys and intermetallic compounds with the L1 0 and L1 2 structures were studied. The calculated heats of solution of alloys of Cu, Ag, Au, Ni, and Pt were satisfactory, while results for alloys containing Pd were too high. Atomistic calculations using the EAM were also carried out for point defects in hcp metals. By comparison with results in the literature, it was found that many body effects from the EAM significantly alter predicted physical properties of hcp metals. For example, the EAM calculations yield anisotropic vacancy diffusion with greater vacancy mobility in the basal plane, and imply that diffusion will start at a lower fraction of the melting temperature

  9. Atomistic studies of cation transport in tetragonal ZrO2 during zirconium corrosion

    International Nuclear Information System (INIS)

    Bai, Xian-Ming; Zhang, Yongfeng; Tonks, Michael R.

    2015-01-01

    Zirconium alloys are the major fuel cladding materials in current reactors. The water-side corrosion is a significant degradation mechanism of these alloys. During corrosion, the transport of oxidizing species in zirconium dioxide (ZrO 2 ) determines the corrosion kinetics. Previously, it has been argued that the outward diffusion of cations is important for forming protective oxides. In this work, the migration of Zr defects in tetragonal ZrO 2 is studied with temperature accelerated dynamics and molecular dynamics simulations. The results show that Zr interstitials have anisotropic diffusion and migrate preferentially along the [001] or c direction in tetragonal ZrO 2 . The compressive stresses can increase the Zr interstitial migration barrier significantly. The migration of Zr interstitials at a grain boundary is much slower than in a bulk oxide. The implications of these atomistic simulation results in the Zr corrosion are discussed. (authors)

  10. Atomistic study of lipid membranes containing chloroform: looking for a lipid-mediated mechanism of anesthesia.

    Directory of Open Access Journals (Sweden)

    Ramon Reigada

    Full Text Available The molecular mechanism of general anesthesia is still a controversial issue. Direct effect by linking of anesthetics to proteins and indirect action on the lipid membrane properties are the two hypotheses in conflict. Atomistic simulations of different lipid membranes subjected to the effect of small volatile organohalogen compounds are used to explore plausible lipid-mediated mechanisms. Simulations of homogeneous membranes reveal that electrostatic potential and lateral pressure transversal profiles are affected differently by chloroform (anesthetic and carbon tetrachloride (non-anesthetic. Simulations of structured membranes that combine ordered and disordered regions show that chloroform molecules accumulate preferentially in highly disordered lipid domains, suggesting that the combination of both lateral and transversal partitioning of chloroform in the cell membrane could be responsible of its anesthetic action.

  11. Atomistic modeling of defect evolution in Si for amorphizing and subamorphizing implants

    International Nuclear Information System (INIS)

    Lopez, Pedro; Pelaz, Lourdes; Marques, Luis A.; Santos, Ivan; Aboy, Maria; Barbolla, Juan

    2004-01-01

    Solid phase epitaxial regrowth of pre-amorphizing implants has received significant attention as a method to achieve high dopant activation with minimal diffusion at low implant temperatures and suppress channelling. Therefore, a good understanding of the amorphization and regrowth mechanisms is required in process simulators. We present an atomistic amorphization and recrystallization model that uses the interstitial-vacancy (I-V) pair as a building block to describe the amorphous phase. I-V pairs are locally characterized by the number of neighbouring I-V pairs. This feature captures the damage generation and the dynamical annealing during ion implantation, and also explains the annealing behaviour of amorphous layers and amorphous pockets

  12. Phonon dispersion and thermal conductivity of nanocrystal superlattices using three-dimensional atomistic models

    International Nuclear Information System (INIS)

    Zanjani, Mehdi B.; Lukes, Jennifer R.

    2014-01-01

    A computational study of thermal conductivity and phonon dispersion of gold nanocrystal superlattices is presented. Phonon dispersion curves, reported here for the first time from combined molecular dynamics and lattice dynamics calculations, show multiple phononic band gaps and consist of many more dispersion branches than simple atomic crystals. Fully atomistic three dimensional molecular dynamics calculations of thermal conductivity using the Green Kubo method are also performed for the first time on these materials. Thermal conductivity is observed to increase for increasing nanocrystal core size and decrease for increasing surface ligand density. Our calculations predict values in the range 0.1–1 W/m K that are consistent with reported experimental results

  13. Modelling phase separation in Fe-Cr system using different atomistic kinetic Monte Carlo techniques

    International Nuclear Information System (INIS)

    Castin, N.; Bonny, G.; Terentyev, D.; Lavrentiev, M.Yu.; Nguyen-Manh, D.

    2011-01-01

    Atomistic kinetic Monte Carlo (AKMC) simulations were performed to study α-α' phase separation in Fe-Cr alloys. Two different energy models and two approaches to estimate the local vacancy migration barriers were used. The energy models considered are a two-band model Fe-Cr potential and a cluster expansion, both fitted to ab initio data. The classical Kang-Weinberg decomposition, based on the total energy change of the system, and an Artificial Neural Network (ANN), employed as a regression tool were used to predict the local vacancy migration barriers 'on the fly'. The results are compared with experimental thermal annealing data and differences between the applied AKMC approaches are discussed. The ability of the ANN regression method to accurately predict migration barriers not present in the training list is also addressed by performing cross-check calculations using the nudged elastic band method.

  14. How anacetrapib inhibits the activity of the cholesteryl ester transfer protein? Perspective through atomistic simulations

    DEFF Research Database (Denmark)

    Aijanen, T.; Koivuniemi, A.; Javanainen, M.

    2014-01-01

    Cholesteryl ester transfer protein (CETP) mediates the reciprocal transfer of neutral lipids (cholesteryl esters, triglycerides) and phospholipids between different lipoprotein fractions in human blood plasma. A novel molecular agent known as anacetrapib has been shown to inhibit CETP activity...... and thereby raise high density lipoprotein (HDL)-cholesterol and decrease low density lipoprotein (LDL)-cholesterol, thus rendering CETP inhibition an attractive target to prevent and treat the development of various cardiovascular diseases. Our objective in this work is to use atomistic molecular dynamics...... simulations to shed light on the inhibitory mechanism of anacetrapib and unlock the interactions between the drug and CETP. The results show an evident affinity of anacetrapib towards the concave surface of CETP, and especially towards the region of the N-terminal tunnel opening. The primary binding site...

  15. Atomistic modeling of L10 FePt: path to HAMR 5Tb/in2

    Science.gov (United States)

    Chen, Tianran; Benakli, Mourad; Rea, Chris

    2015-03-01

    Heat assisted magnetic recording (HAMR) is a promising approach for increasing the storage density of hard disk drives. To increase data density, information must be written in small grains, which requires materials with high anisotropy energy such as L10 FePt. On the other hand, high anisotropy implies high coercivity, making it difficult to write the data with existing recording heads. This issue can be overcome by the technique of HAMR, where a laser is used to heat the recording medium to reduce its coercivity while retaining good thermal stability at room temperature due to the large anisotropy energy. One of the keys to the success of HAMR is the precise control of writing process. In this talk, I will propose a Monte Carlo simulation, based on an atomistic model, that would allow us to study the magnetic properties of L10 FePt and dynamics of spin reversal for the writing process in HAMR.

  16. Recrystallization - Fundamental aspects and relations to deformation microstructure

    International Nuclear Information System (INIS)

    Hansen, N.; Huang, X.; Juul Jensen, D.; Lauridsen, E.M.; Leffers, T.; Pantleon, W.; Sabin, T.J.; Wert, J.A.

    2000-01-01

    This Symposium, and hence this proceedings volume, is concerned with the mechanisms that control recrystallization of deformed metals and alloys. Central themes are the fundamental microstructural, orientational, and kinetic aspects of the recrystallization process; especially as they relate to the nature of the deformed state, to nucleation and growth of recrystallizing grains, and to models based on experimental observations. In recent years, significant progress has been made using a plethora of advanced techniques to characterize the morphology and local orientations in deformed metals and alloys. Thus, a key topic of the Symposium is enhanced insight into the characteristics of the deformation substructure, and into modification of the substructure by recovery, which is essential for understanding fundamental recrystallization mechanisms. Microstructures in highly strained materials will be a topic of special interest. Elucidation of the deformation substructure, and thus the local distribution of stored energy, sets the stage for progress in understanding nucleation of recrystallizing grains. It also provides a basis for new insights into the growth of nuclei, in particular concerning the means by which the deformation substructure is absorbed by and becomes incorporated into the recrystallization interface. Aspects of recrystallization of relevance to this symposium span the range from experimental and model exploration of fundamental mechanisms to methods that link scientific understanding to industrial practice. Models developed by considering the physical mechanisms elucidated by experimental studies will be addressed, as will models that enable industrial exploitation of the fundamental knowledge. Altogether, one of the significant aims of the symposium is to enhance the exploitation of the expanding knowledge of fundamental recrystallization mechanisms in industrial practice (au)

  17. Long-time atomistic simulations with the Parallel Replica Dynamics method

    Science.gov (United States)

    Perez, Danny

    Molecular Dynamics (MD) -- the numerical integration of atomistic equations of motion -- is a workhorse of computational materials science. Indeed, MD can in principle be used to obtain any thermodynamic or kinetic quantity, without introducing any approximation or assumptions beyond the adequacy of the interaction potential. It is therefore an extremely powerful and flexible tool to study materials with atomistic spatio-temporal resolution. These enviable qualities however come at a steep computational price, hence limiting the system sizes and simulation times that can be achieved in practice. While the size limitation can be efficiently addressed with massively parallel implementations of MD based on spatial decomposition strategies, allowing for the simulation of trillions of atoms, the same approach usually cannot extend the timescales much beyond microseconds. In this article, we discuss an alternative parallel-in-time approach, the Parallel Replica Dynamics (ParRep) method, that aims at addressing the timescale limitation of MD for systems that evolve through rare state-to-state transitions. We review the formal underpinnings of the method and demonstrate that it can provide arbitrarily accurate results for any definition of the states. When an adequate definition of the states is available, ParRep can simulate trajectories with a parallel speedup approaching the number of replicas used. We demonstrate the usefulness of ParRep by presenting different examples of materials simulations where access to long timescales was essential to access the physical regime of interest and discuss practical considerations that must be addressed to carry out these simulations. Work supported by the United States Department of Energy (U.S. DOE), Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division.

  18. Atomic force microscope adhesion measurements and atomistic molecular dynamics simulations at different humidities

    International Nuclear Information System (INIS)

    Seppä, Jeremias; Sairanen, Hannu; Korpelainen, Virpi; Husu, Hannu; Heinonen, Martti; Lassila, Antti; Reischl, Bernhard; Raiteri, Paolo; Rohl, Andrew L; Nordlund, Kai

    2017-01-01

    Due to their operation principle atomic force microscopes (AFMs) are sensitive to all factors affecting the detected force between the probe and the sample. Relative humidity is an important and often neglected—both in experiments and simulations—factor in the interaction force between AFM probe and sample in air. This paper describes the humidity control system designed and built for the interferometrically traceable metrology AFM (IT-MAFM) at VTT MIKES. The humidity control is based on circulating the air of the AFM enclosure via dryer and humidifier paths with adjustable flow and mixing ratio of dry and humid air. The design humidity range of the system is 20–60 %rh. Force–distance adhesion studies at humidity levels between 25 %rh and 53 %rh are presented and compared to an atomistic molecular dynamics (MD) simulation. The uncertainty level of the thermal noise method implementation used for force constant calibration of the AFM cantilevers is 10 %, being the dominant component of the interaction force measurement uncertainty. Comparing the simulation and the experiment, the primary uncertainties are related to the nominally 7 nm radius and shape of measurement probe apex, possible wear and contamination, and the atomistic simulation technique details. The interaction forces are of the same order of magnitude in simulation and measurement (5 nN). An elongation of a few nanometres of the water meniscus between probe tip and sample, before its rupture, is seen in simulation upon retraction of the tip in higher humidity. This behaviour is also supported by the presented experimental measurement data but the data is insufficient to conclusively verify the quantitative meniscus elongation. (paper)

  19. Modelling of radiation induced segregation in austenitic Fe alloys at the atomistic level

    International Nuclear Information System (INIS)

    Piochaud, Jean-Baptiste

    2013-01-01

    In pressurized water reactors, under irradiation internal structures are subject of irradiation assisted stress corrosion cracking which is influenced by radiation induced segregation (RIS). In this work RIS of 316 stainless steels is modelled considering a model ternary Fe-10Ni-20Cr alloy. For this purpose we have built an Fe-Ni-Cr pair interaction model to simulate RIS at the atomistic level using an atomistic kinetic Monte Carlo approach. The pair interactions have been deduced from density functional theory (DFT) data available in the pure fcc systems but also from DFT calculations we have performed in the Fe-10Ni-20Cr target alloy. Point defect formation energies were calculated and found to depend strongly on the local environment of the defect. As a consequence, a rather good estimation of these energies can be obtained from the knowledge of the number and respective positions of the Ni and Cr atoms in the vicinity of the defect. This work shows that a model based only on interaction parameters between elements positioned in perfect lattice sites (solute atoms and vacancy) cannot capture alone both the thermodynamic and the kinetic aspect of RIS. A more accurate of estimating the barriers encountered by the diffusing species is required than the one used in our model, which has to depend on the saddle point environment. This study therefore shows thus the need to estimate point defect migration energies using the DFT approach to calibrate a model that can be used in the framework of atomic kinetic Monte Carlo simulations. We also found that the reproduction by our pair interaction model of DFT data for the self-interstitial atoms was found to be incompatible with the modelling of RIS under electron irradiation. (author)

  20. Insights on activation enthalpy for non-Schmid slip in body-centered cubic metals

    International Nuclear Information System (INIS)

    Hale, Lucas M.; Lim, Hojun; Zimmerman, Jonathan A.; Battaile, Corbett C.; Weinberger, Christopher R.

    2015-01-01

    We use insights gained from atomistic simulation to develop an activation enthalpy model for dislocation slip in body-centered cubic iron. Using a classical potential that predicts dislocation core stabilities consistent with ab initio predictions, we quantify the non-Schmid stress-dependent effects of slip. The kink-pair activation enthalpy is evaluated and a model is identified as a function of the general stress state. Our model enlarges the applicability of the classic Kocks activation enthalpy model to materials with non-Schmid behavior

  1. A laboratory scale fundamental time?

    International Nuclear Information System (INIS)

    Mendes, R.V.

    2012-01-01

    The existence of a fundamental time (or fundamental length) has been conjectured in many contexts. However, the ''stability of physical theories principle'' seems to be the one that provides, through the tools of algebraic deformation theory, an unambiguous derivation of the stable structures that Nature might have chosen for its algebraic framework. It is well-known that c and ℎ are the deformation parameters that stabilize the Galilean and the Poisson algebra. When the stability principle is applied to the Poincare-Heisenberg algebra, two deformation parameters emerge which define two time (or length) scales. In addition there are, for each of them, a plus or minus sign possibility in the relevant commutators. One of the deformation length scales, related to non-commutativity of momenta, is probably related to the Planck length scale but the other might be much larger and already detectable in laboratory experiments. In this paper, this is used as a working hypothesis to look for physical effects that might settle this question. Phase-space modifications, resonances, interference, electron spin resonance and non-commutative QED are considered. (orig.)

  2. Fundamental processes in ion plating

    International Nuclear Information System (INIS)

    Mattox, D.M.

    1980-01-01

    Ion plating is a generic term applied to film deposition processes in which the substrate surface and/or the depositing film is subjected to a flux of high energy particles sufficient to cause changes in the interfacial region of film properties compared to a nonbombarded deposition. Ion plating is being accepted as an alternative coating technique to sputter deposition, vacuum evaporation and electroplating. In order to intelligently choose between the various deposition techniques, the fundamental mechanisms, relating to ion plating, must be understood. This paper reviews the effects of low energy ion bombardment on surfaces, interface formation and film development as they apply to ion plating and the implementation and applications of the ion plating process

  3. Fluid mechanics fundamentals and applications

    CERN Document Server

    Cengel, Yunus

    2013-01-01

    Cengel and Cimbala's Fluid Mechanics Fundamentals and Applications, communicates directly with tomorrow's engineers in a simple yet precise manner. The text covers the basic principles and equations of fluid mechanics in the context of numerous and diverse real-world engineering examples. The text helps students develop an intuitive understanding of fluid mechanics by emphasizing the physics, using figures, numerous photographs and visual aids to reinforce the physics. The highly visual approach enhances the learning of Fluid mechanics by students. This text distinguishes itself from others by the way the material is presented - in a progressive order from simple to more difficult, building each chapter upon foundations laid down in previous chapters. In this way, even the traditionally challenging aspects of fluid mechanics can be learned effectively. McGraw-Hill is also proud to offer ConnectPlus powered by Maple with the third edition of Cengel/Cimbabla, Fluid Mechanics. This innovative and powerful new sy...

  4. Silicon photonics fundamentals and devices

    CERN Document Server

    Deen, M Jamal

    2012-01-01

    The creation of affordable high speed optical communications using standard semiconductor manufacturing technology is a principal aim of silicon photonics research. This would involve replacing copper connections with optical fibres or waveguides, and electrons with photons. With applications such as telecommunications and information processing, light detection, spectroscopy, holography and robotics, silicon photonics has the potential to revolutionise electronic-only systems. Providing an overview of the physics, technology and device operation of photonic devices using exclusively silicon and related alloys, the book includes: * Basic Properties of Silicon * Quantum Wells, Wires, Dots and Superlattices * Absorption Processes in Semiconductors * Light Emitters in Silicon * Photodetectors , Photodiodes and Phototransistors * Raman Lasers including Raman Scattering * Guided Lightwaves * Planar Waveguide Devices * Fabrication Techniques and Material Systems Silicon Photonics: Fundamentals and Devices outlines ...

  5. Fundamental Laser Welding Process Investigations

    DEFF Research Database (Denmark)

    Bagger, Claus; Olsen, Flemming Ove

    1998-01-01

    In a number of systematic laboratory investigations the fundamental behavior of the laser welding process was analyzed by the use of normal video (30 Hz), high speed video (100 and 400 Hz) and photo diodes. Sensors were positioned to monitor the welding process from both the top side and the rear...... side of the specimen.Special attention has been given to the dynamic nature of the laser welding process, especially during unstable welding conditions. In one series of experiments, the stability of the process has been varied by changing the gap distance in lap welding. In another series...... video pictures (400 Hz), a clear impact on the seam characteristics has been identified when a hump occurs.Finally, a clear correlation between the position of the focus point, the resultant process type and the corresponding signal intensity and signal variation has been found for sheets welded...

  6. Materials Fundamentals of Gate Dielectrics

    CERN Document Server

    Demkov, Alexander A

    2006-01-01

    This book presents materials fundamentals of novel gate dielectrics that are being introduced into semiconductor manufacturing to ensure the continuous scalling of the CMOS devices. This is a very fast evolving field of research so we choose to focus on the basic understanding of the structure, thermodunamics, and electronic properties of these materials that determine their performance in device applications. Most of these materials are transition metal oxides. Ironically, the d-orbitals responsible for the high dielectric constant cause sever integration difficulties thus intrinsically limiting high-k dielectrics. Though new in the electronics industry many of these materials are wel known in the field of ceramics, and we describe this unique connection. The complexity of the structure-property relations in TM oxides makes the use of the state of the art first-principles calculations necessary. Several chapters give a detailed description of the modern theory of polarization, and heterojunction band discont...

  7. The fundamentals of stellar astrophysics

    International Nuclear Information System (INIS)

    Collins, G.W. II.

    1989-01-01

    A broad overview of theoretical stellar astrophysics is presented in a textbook intended for graduate students. Chapters are devoted to fundamental principles, assumptions, theorems, and polytropes; energy sources and sinks; the flow of energy through the star and the construction of stellar models; the theory of stellar evolution; relativistic stellar structure; the structure of distorted stars; stellar pulsation and oscillation. Also discussed are the flow of radiation through the stellar atmosphere, the solution of the radiative-transfer equation, the environment of the radiation field, the construction of a stellar model atmosphere, the formation and shape of spectral lines, LTE breakdown, illuminated and extended stellar atmospheres, and the transfer of polarized radiation. Diagrams, graphs, and sample problems are provided. 164 refs

  8. Fundamental Travel Demand Model Example

    Science.gov (United States)

    Hanssen, Joel

    2010-01-01

    Instances of transportation models are abundant and detailed "how to" instruction is available in the form of transportation software help documentation. The purpose of this paper is to look at the fundamental inputs required to build a transportation model by developing an example passenger travel demand model. The example model reduces the scale to a manageable size for the purpose of illustrating the data collection and analysis required before the first step of the model begins. This aspect of the model development would not reasonably be discussed in software help documentation (it is assumed the model developer comes prepared). Recommendations are derived from the example passenger travel demand model to suggest future work regarding the data collection and analysis required for a freight travel demand model.

  9. Molecular imaging. Fundamentals and applications

    International Nuclear Information System (INIS)

    Tian, Jie

    2013-01-01

    Covers a wide range of new theory, new techniques and new applications. Contributed by many experts in China. The editor has obtained the National Science and Technology Progress Award twice. ''Molecular Imaging: Fundamentals and Applications'' is a comprehensive monograph which describes not only the theory of the underlying algorithms and key technologies but also introduces a prototype system and its applications, bringing together theory, technology and applications. By explaining the basic concepts and principles of molecular imaging, imaging techniques, as well as research and applications in detail, the book provides both detailed theoretical background information and technical methods for researchers working in medical imaging and the life sciences. Clinical doctors and graduate students will also benefit from this book.

  10. Fundamentals of thermophotovoltaic energy conversion

    CERN Document Server

    Chubb, Donald L

    2007-01-01

    This is a text book presenting the fundamentals of thermophotovoltaic(TPV) energy conversion suitable for an upper undergraduate or first year graduate course. In addition it can serve as a reference or design aid for engineers developing TPV systems. Mathematica design programs for interference filters and a planar TPV system are included on a CD-Rom disk. Each chapter includes a summary and concludes with a set of problems. The first chapter presents the electromagnetic theory and radiation transfer theory necessary to calculate the optical properties of the components in a TPV optical cavity. Using a simplified model, Chapter 2 develops expressions for the maximum efficiency and power density for an ideal TPV system. The next three chapters consider the three major components in a TPV system; the emitter, filter and photovoltaic(PV) array. Chapter 3 applies the electromagnetic theory and radiation transfer theory presented in Chapter 1 in the calculation of spectral emittance. From the spectral emittance t...

  11. Fundamentals of modern unsteady aerodynamics

    CERN Document Server

    Gülçat, Ülgen

    2016-01-01

    In this book, the author introduces the concept of unsteady aerodynamics and its underlying principles. He provides the readers with a comprehensive review of the fundamental physics of free and forced unsteadiness, the terminology and basic equations of aerodynamics ranging from incompressible flow to hypersonics. The book also covers modern topics related to the developments made in recent years, especially in relation to wing flapping for propulsion. The book is written for graduate and senior year undergraduate students in aerodynamics and also serves as a reference for experienced researchers. Each chapter includes ample examples, questions, problems and relevant references.   The treatment of these modern topics has been completely revised end expanded for the new edition. It now includes new numerical examples, a section on the ground effect, and state-space representation.

  12. Fundamental aspects of quantum theory

    International Nuclear Information System (INIS)

    Gorini, V.; Frigerio, A.

    1986-01-01

    This book presents information on the following topics: general problems and crucial experiments; the classical behavior of measuring instruments; quantum interference effect for two atoms radiating a single photon; quantization and stochastic processes; quantum Markov processes driven by Bose noise; chaotic behavior in quantum mechanics; quantum ergodicity and chaos; microscopic and macroscopic levels of description; fundamental properties of the ground state of atoms and molecules; n-level systems interacting with Bosons - semiclassical limits; general aspects of gauge theories; adiabatic phase shifts for neutrons and photons; the spins of cyons and dyons; round-table discussion the the Aharonov-Bohm effect; gravity in quantum mechanics; the gravitational phase transition; anomalies and their cancellation; a new gauge without any ghost for Yang-Mills Theory; and energy density and roughening in the 3-D Ising ferromagnet

  13. Green Manufacturing Fundamentals and Applications

    CERN Document Server

    2013-01-01

    Green Manufacturing: Fundamentals and Applications introduces the basic definitions and issues surrounding green manufacturing at the process, machine and system (including supply chain) levels. It also shows, by way of several examples from different industry sectors, the potential for substantial improvement and the paths to achieve the improvement. Additionally, this book discusses regulatory and government motivations for green manufacturing and outlines the path for making manufacturing more green as well as making production more sustainable. This book also: • Discusses new engineering approaches for manufacturing and provides a path from traditional manufacturing to green manufacturing • Addresses regulatory and economic issues surrounding green manufacturing • Details new supply chains that need to be in place before going green • Includes state-of-the-art case studies in the areas of automotive, semiconductor and medical areas as well as in the supply chain and packaging areas Green Manufactu...

  14. Microwave engineering concepts and fundamentals

    CERN Document Server

    Khan, Ahmad Shahid

    2014-01-01

    Detailing the active and passive aspects of microwaves, Microwave Engineering: Concepts and Fundamentals covers everything from wave propagation to reflection and refraction, guided waves, and transmission lines, providing a comprehensive understanding of the underlying principles at the core of microwave engineering. This encyclopedic text not only encompasses nearly all facets of microwave engineering, but also gives all topics—including microwave generation, measurement, and processing—equal emphasis. Packed with illustrations to aid in comprehension, the book: •Describes the mathematical theory of waveguides and ferrite devices, devoting an entire chapter to the Smith chart and its applications •Discusses different types of microwave components, antennas, tubes, transistors, diodes, and parametric devices •Examines various attributes of cavity resonators, semiconductor and RF/microwave devices, and microwave integrated circuits •Addresses scattering parameters and their properties, as well a...

  15. Fundamentals of Protein NMR Spectroscopy

    CERN Document Server

    Rule, Gordon S

    2006-01-01

    NMR spectroscopy has proven to be a powerful technique to study the structure and dynamics of biological macromolecules. Fundamentals of Protein NMR Spectroscopy is a comprehensive textbook that guides the reader from a basic understanding of the phenomenological properties of magnetic resonance to the application and interpretation of modern multi-dimensional NMR experiments on 15N/13C-labeled proteins. Beginning with elementary quantum mechanics, a set of practical rules is presented and used to describe many commonly employed multi-dimensional, multi-nuclear NMR pulse sequences. A modular analysis of NMR pulse sequence building blocks also provides a basis for understanding and developing novel pulse programs. This text not only covers topics from chemical shift assignment to protein structure refinement, as well as the analysis of protein dynamics and chemical kinetics, but also provides a practical guide to many aspects of modern spectrometer hardware, sample preparation, experimental set-up, and data pr...

  16. Phononic crystals fundamentals and applications

    CERN Document Server

    Adibi, Ali

    2016-01-01

    This book provides an in-depth analysis as well as an overview of phononic crystals. This book discusses numerous techniques for the analysis of phononic crystals and covers, among other material, sonic and ultrasonic structures, hypersonic planar structures and their characterization, and novel applications of phononic crystals. This is an ideal book for those working with micro and nanotechnology, MEMS (microelectromechanical systems), and acoustic devices. This book also: Presents an introduction to the fundamentals and properties of phononic crystals Covers simulation techniques for the analysis of phononic crystals Discusses sonic and ultrasonic, hypersonic and planar, and three-dimensional phononic crystal structures Illustrates how phononic crystal structures are being deployed in communication systems and sensing systems.

  17. Multiphase flow dynamics 1 fundamentals

    CERN Document Server

    Kolev, Nikolay Ivanov

    2004-01-01

    Multi-phase flows are part of our natural environment such as tornadoes, typhoons, air and water pollution and volcanic activities as well as part of industrial technology such as power plants, combustion engines, propulsion systems, or chemical and biological industry. The industrial use of multi-phase systems requires analytical and numerical strategies for predicting their behavior. In its third extended edition this monograph contains theory, methods and practical experience for describing complex transient multi-phase processes in arbitrary geometrical configurations, providing a systematic presentation of the theory and practice of numerical multi-phase fluid dynamics. In the present first volume the fundamentals of multiphase dynamics are provided. This third edition includes various updates, extensions and improvements in all book chapters.

  18. Fundamentals of reversible flowchart languages

    DEFF Research Database (Denmark)

    Yokoyama, Tetsuo; Axelsen, Holger Bock; Glück, Robert

    2016-01-01

    Abstract This paper presents the fundamentals of reversible flowcharts. They are intended to naturally represent the structure and control flow of reversible (imperative) programming languages in a simple computation model, in the same way classical flowcharts do for conventional languages......, structured reversible flowcharts are as expressive as unstructured ones, as shown by a reversible version of the classic Structured Program Theorem. We illustrate how reversible flowcharts can be concretized with two example programming languages, complete with syntax and semantics: a low-level unstructured...... language and a high-level structured language. We introduce concrete tools such as program inverters and translators for both languages, which follow the structure suggested by the flowchart model. To further illustrate the different concepts and tools brought together in this paper, we present two major...

  19. Islamic Fundamentalism in Modern Russia

    Directory of Open Access Journals (Sweden)

    Elena F. Parubochaya

    2017-09-01

    Full Text Available Nowadays Islam takes the stage of recovery associated with the peculiar issues associated with the Muslim society. These characteristics are expressed in the spread of ideas of Islamic fundamentalism and its supporters’ confrontation with the rest of the world. This process has affected the Russian Muslims as well, the trend developed after the collapse of the Soviet Union when the post soviet muslims began to realize themselves as part of one of the Muslim Ummah, coming into conflict with the secular law of the Russian Federation. After the Soviet Union’s disintegration, the radical Islamic ideas have begun to appear in Russia, in the conditions of the growth of nationalism these thoughts found a fertile ground. One of these ideas was associated with the construction of Sharia state in the Muslim autonomous republics of the Russian Federation and their subsequent withdrawal from Russian’s membership. The situation for the Russian state in the Muslim republics aggravated the war in Chechnya. Through Chechnya mercenaries from Arab countries started to penetrate to the Russian territory, they also brought the money for the destabilization of the internal situation in Russia. Nevertheless, separatism did not find the mass support in neighboring regions such as Dagestan, Kabardino-Balkaria, Karachay-Cherkessia and Ingushetia. It is evidently that international Jihad ideas were supported financially from abroad. The issue of funding is a key part of the development of Islamic fundamentalism in Russia, the international Islamic funds and organizations gave huge financial assistance to them. At the present moment Russian authorities lead a fruitful and a successful fight against terrorism. In the future, after the completion of the antiterrorist operation in the Middle East hundreds of terrorists may return to Russia with huge experience that can threaten the security of the Russian state.

  20. Fundamentals of high pressure adsorption

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Y.P.; Zhou, L. [Tianjin University, Tianjin (China). High Pressure Adsorption Laboratory

    2009-12-15

    High-pressure adsorption attracts research interests following the world's attention to alternative fuels, and it exerts essential effect on the study of hydrogen/methane storage and the development of novel materials addressing to the storage. However, theoretical puzzles in high-pressure adsorption hindered the progress of application studies. Therefore, the present paper addresses the major theoretical problems that challenged researchers: i.e., how to model the isotherms with maximum observed in high-pressure adsorption; what is the adsorption mechanism at high pressures; how do we determine the quantity of absolute adsorption based on experimental data. Ideology and methods to tackle these problems are elucidated, which lead to new insights into the nature of high-pressure adsorption and progress in application studies, for example, in modeling multicomponent adsorption, hydrogen storage, natural gas storage, and coalbed methane enrichment, was achieved.

  1. Fundamentals of Shallow Water Acoustics

    CERN Document Server

    Katsnelson, Boris; Lynch, James

    2012-01-01

    Shallow water acoustics (SWA), the study of how low and medium frequency sound propagates and scatters on the continental shelves of the world's oceans, has both technical interest and a large number of practical applications. Technically, shallow water poses an interesting medium for the study of acoustic scattering, inverse theory, and propagation physics in a complicated oceanic waveguide. Practically, shallow water acoustics has interest for geophysical exploration, marine mammal studies, and naval applications. Additionally, one notes the very interdisciplinary nature of shallow water acoustics, including acoustical physics, physical oceanography, marine geology, and marine biology. In this specialized volume, the authors, all of whom have extensive at-sea experience in U.S. and Russian research efforts, have tried to summarize the main experimental, theoretical, and computational results in shallow water acoustics, with an emphasis on providing physical insight into the topics presented.

  2. Fundamentals and Techniques of Nonimaging

    Energy Technology Data Exchange (ETDEWEB)

    O' Gallagher, J. J.; Winston, R.

    2003-07-10

    This is the final report describing a long term basic research program in nonimaging optics that has led to major advances in important areas, including solar energy, fiber optics, illumination techniques, light detectors, and a great many other applications. The term ''nonimaging optics'' refers to the optics of extended sources in systems for which image forming is not important, but effective and efficient collection, concentration, transport, and distribution of light energy is. Although some of the most widely known developments of the early concepts have been in the field of solar energy, a broad variety of other uses have emerged. Most important, under the auspices of this program in fundamental research in nonimaging optics established at the University of Chicago with support from the Office of Basic Energy Sciences at the Department of Energy, the field has become very dynamic, with new ideas and concepts continuing to develop, while applications of the early concepts continue to be pursued. While the subject began as part of classical geometrical optics, it has been extended subsequently to the wave optics domain. Particularly relevant to potential new research directions are recent developments in the formalism of statistical and wave optics, which may be important in understanding energy transport on the nanoscale. Nonimaging optics permits the design of optical systems that achieve the maximum possible concentration allowed by physical conservation laws. The earliest designs were constructed by optimizing the collection of the extreme rays from a source to the desired target: the so-called ''edge-ray'' principle. Later, new concentrator types were generated by placing reflectors along the flow lines of the ''vector flux'' emanating from lambertian emitters in various geometries. A few years ago, a new development occurred with the discovery that making the design edge-ray a functional of some

  3. Fundamental plant biology enabled by the space shuttle.

    Science.gov (United States)

    Paul, Anna-Lisa; Wheeler, Ray M; Levine, Howard G; Ferl, Robert J

    2013-01-01

    The relationship between fundamental plant biology and space biology was especially synergistic in the era of the Space Shuttle. While all terrestrial organisms are influenced by gravity, the impact of gravity as a tropic stimulus in plants has been a topic of formal study for more than a century. And while plants were parts of early space biology payloads, it was not until the advent of the Space Shuttle that the science of plant space biology enjoyed expansion that truly enabled controlled, fundamental experiments that removed gravity from the equation. The Space Shuttle presented a science platform that provided regular science flights with dedicated plant growth hardware and crew trained in inflight plant manipulations. Part of the impetus for plant biology experiments in space was the realization that plants could be important parts of bioregenerative life support on long missions, recycling water, air, and nutrients for the human crew. However, a large part of the impetus was that the Space Shuttle enabled fundamental plant science essentially in a microgravity environment. Experiments during the Space Shuttle era produced key science insights on biological adaptation to spaceflight and especially plant growth and tropisms. In this review, we present an overview of plant science in the Space Shuttle era with an emphasis on experiments dealing with fundamental plant growth in microgravity. This review discusses general conclusions from the study of plant spaceflight biology enabled by the Space Shuttle by providing historical context and reviews of select experiments that exemplify plant space biology science.

  4. Fundamental understanding and rational design of high energy structural microbatteries

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Yuxing; Li, Qiuyan; Cartmell, Samuel; Li, Huidong; Mendoza, Sarah; Zhang, Ji-Guang; Deng, Zhiqun Daniel; Xiao, Jie

    2018-01-01

    Microbatteries play a critical role in determining the lifetime of downsized sensors, wearable devices and medical applications, etc. More often, structural batteries are required from the perspective of aesthetics and space utilization, which is however rarely explored. Herein, we discuss the fundamental issues associated with the rational design of practically usable high energy microbatteries. The tubular shape of the cell further allows the flexible integration of microelectronics. A functioning acoustic micro-transmitter continuously powered by this tubular battery has been successfully demonstrated. Multiple design features adopted to accommodate large mechanical stress during the rolling process are discussed providing new insights in designing the structural microbatteries for emerging technologies.

  5. Virtual and composite fundamentals in the ERM

    NARCIS (Netherlands)

    Knot, KHW; Sturm, JE

    1999-01-01

    A latent-variable approach is applied to identify the appropriate driving process for fundamental exchange rates in the ERM. From the time-series characteristics of so-called "virtual fundamentals" and "composite fundamentals", a significant degree of mean reversion can be asserted. The relative

  6. Teaching the Politics of Islamic Fundamentalism.

    Science.gov (United States)

    Kazemzadeh, Masoud

    1998-01-01

    Argues that the rise of Islamic fundamentalism since the Iranian Revolution has generated a number of issues of analytical significance for political science. Describes three main models in teaching and research on Islamic fundamentalism: Islamic exceptionalism, comparative fundamentalisms, and class analysis. Discusses the construction of a…

  7. General atomistic approach for modeling metal-semiconductor interfaces using density functional theory and nonequilibrium Green's function

    DEFF Research Database (Denmark)

    Stradi, Daniele; Martinez, Umberto; Blom, Anders

    2016-01-01

    Metal-semiconductor contacts are a pillar of modern semiconductor technology. Historically, their microscopic understanding has been hampered by the inability of traditional analytical and numerical methods to fully capture the complex physics governing their operating principles. Here we introduce...... an atomistic approach based on density functional theory and nonequilibrium Green's function, which includes all the relevant ingredients required to model realistic metal-semiconductor interfaces and allows for a direct comparison between theory and experiments via I-Vbias curve simulations. We apply...... interfaces as it neglects electron tunneling, and that finite-size atomistic models have problems in describing these interfaces in the presence of doping due to a poor representation of space-charge effects. Conversely, the present method deals effectively with both issues, thus representing a valid...

  8. An efficient atomistic quantum mechanical simulation on InAs band-to-band tunneling field-effect transistors

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Zhi [State Key Laboratory for Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, P.O. Box 912, Beijing 100083 (China); Jiang, Xiang-Wei; Li, Shu-Shen [State Key Laboratory for Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, P.O. Box 912, Beijing 100083 (China); Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China); Wang, Lin-Wang, E-mail: lwwang@lbl.gov [Material Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)

    2014-03-24

    We have presented a fully atomistic quantum mechanical simulation method on band-to-band tunneling (BTBT) field-effect transistors (FETs). Our simulation approach is based on the linear combination of bulk band method with empirical pseudopotentials, which is an atomist method beyond the effective-mass approximation or k.p perturbation method, and can be used to simulate real-size devices (∼10{sup 5} atoms) efficiently (∼5 h on a few computational cores). Using this approach, we studied the InAs dual-gate BTBT FETs. The I-V characteristics from our approach agree very well with the tight-binding non-equilibrium Green's function results, yet our method costs much less computationally. In addition, we have studied ways to increase the tunneling current and analyzed the effects of different mechanisms for that purpose.

  9. An efficient atomistic quantum mechanical simulation on InAs band-to-band tunneling field-effect transistors

    International Nuclear Information System (INIS)

    Wang, Zhi; Jiang, Xiang-Wei; Li, Shu-Shen; Wang, Lin-Wang

    2014-01-01

    We have presented a fully atomistic quantum mechanical simulation method on band-to-band tunneling (BTBT) field-effect transistors (FETs). Our simulation approach is based on the linear combination of bulk band method with empirical pseudopotentials, which is an atomist method beyond the effective-mass approximation or k.p perturbation method, and can be used to simulate real-size devices (∼10 5 atoms) efficiently (∼5 h on a few computational cores). Using this approach, we studied the InAs dual-gate BTBT FETs. The I-V characteristics from our approach agree very well with the tight-binding non-equilibrium Green's function results, yet our method costs much less computationally. In addition, we have studied ways to increase the tunneling current and analyzed the effects of different mechanisms for that purpose

  10. ORAC: a molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomistic level.

    Science.gov (United States)

    Marsili, Simone; Signorini, Giorgio Federico; Chelli, Riccardo; Marchi, Massimo; Procacci, Piero

    2010-04-15

    We present the new release of the ORAC engine (Procacci et al., Comput Chem 1997, 18, 1834), a FORTRAN suite to simulate complex biosystems at the atomistic level. The previous release of the ORAC code included multiple time steps integration, smooth particle mesh Ewald method, constant pressure and constant temperature simulations. The present release has been supplemented with the most advanced techniques for enhanced sampling in atomistic systems including replica exchange with solute tempering, metadynamics and steered molecular dynamics. All these computational technologies have been implemented for parallel architectures using the standard MPI communication protocol. ORAC is an open-source program distributed free of charge under the GNU general public license (GPL) at http://www.chim.unifi.it/orac. 2009 Wiley Periodicals, Inc.

  11. Atomistic simulation of the coupled adsorption and unfolding of protein GB1 on the polystyrenes nanoparticle surface

    Science.gov (United States)

    Xiao, HuiFang; Huang, Bin; Yao, Ge; Kang, WenBin; Gong, Sheng; Pan, Hai; Cao, Yi; Wang, Jun; Zhang, Jian; Wang, Wei

    2018-03-01

    Understanding the processes of protein adsorption/desorption on nanoparticles' surfaces is important for the development of new nanotechnology involving biomaterials; however, an atomistic resolution picture for these processes and for the simultaneous protein conformational change is missing. Here, we report the adsorption of protein GB1 on a polystyrene nanoparticle surface using atomistic molecular dynamic simulations. Enabled by metadynamics, we explored the relevant phase space and identified three protein states, each involving both the adsorbed and desorbed modes. We also studied the change of the secondary and tertiary structures of GB1 during adsorption and the dominant interactions between the protein and surface in different adsorption stages. The results we obtained from simulation were found to be more adequate and complete than the previous one. We believe the model presented in this paper, in comparison with the previous ones, is a better theoretical model to understand and explain the experimental results.

  12. Fundamentals of the DIGES code

    Energy Technology Data Exchange (ETDEWEB)

    Simos, N.; Philippacopoulos, A.J.

    1994-08-01

    Recently the authors have completed the development of the DIGES code (Direct GEneration of Spectra) for the US Nuclear Regulatory Commission. This paper presents the fundamental theoretical aspects of the code. The basic modeling involves a representation of typical building-foundation configurations as multi degree-of-freedom dynamic which are subjected to dynamic inputs in the form of applied forces or pressure at the superstructure or in the form of ground motions. Both the deterministic as well as the probabilistic aspects of DIGES are described. Alternate ways of defining the seismic input for the estimation of in-structure spectra and their consequences in terms of realistically appraising the variability of the structural response is discussed in detaiL These include definitions of the seismic input by ground acceleration time histories, ground response spectra, Fourier amplitude spectra or power spectral densities. Conversions of one of these forms to another due to requirements imposed by certain analysis techniques have been shown to lead, in certain cases, in controversial results. Further considerations include the definition of the seismic input as the excitation which is directly applied at the foundation of a structure or as the ground motion of the site of interest at a given point. In the latter case issues related to the transferring of this motion to the foundation through convolution/deconvolution and generally through kinematic interaction approaches are considered.

  13. Gas cell neutralizers (Fundamental principles)

    International Nuclear Information System (INIS)

    Fuehrer, B.

    1985-06-01

    Neutralizing an ion-beam of the size and energy levels involved in the neutral-particle-beam program represents a considerable extension of the state-of-the-art of neutralizer technology. Many different mediums (e.g., solid, liquid, gas, plasma, photons) can be used to strip the hydrogen ion of its extra electron. A large, multidisciplinary R and D effort will no doubt be required to sort out all of the ''pros and cons'' of these various techniques. The purpose of this particular presentation is to discuss some basic configurations and fundamental principles of the gas type of neutralizer cell. Particular emphasis is placed on the ''Gasdynamic Free-Jet'' neutralizer since this configuration has the potential of being much shorter than other type of gas cells (in the beam direction) and it could operate in nearly a continuous mode (CW) if necessary. These were important considerations in the ATSU design which is discussed in some detail in the second presentation entitled ''ATSU Point Design''

  14. Fundamental studies of fusion plasmas

    International Nuclear Information System (INIS)

    Aamodt, R.E.; Catto, P.J.; D'Ippolito, D.A.; Myra, J.R.; Russell, D.A.

    1992-01-01

    The major portion of this program is devoted to critical ICH phenomena. The topics include edge physics, fast wave propagation, ICH induced high frequency instabilities, and a preliminary antenna design for Ignitor. This research was strongly coordinated with the world's experimental and design teams at JET, Culham, ORNL, and Ignitor. The results have been widely publicized at both general scientific meetings and topical workshops including the speciality workshop on ICRF design and physics sponsored by Lodestar in April 1992. The combination of theory, empirical modeling, and engineering design in this program makes this research particularly important for the design of future devices and for the understanding and performance projections of present tokamak devices. Additionally, the development of a diagnostic of runaway electrons on TEXT has proven particularly useful for the fundamental understanding of energetic electron confinement. This work has led to a better quantitative basis for quasilinear theory and the role of magnetic vs. electrostatic field fluctuations on electron transport. An APS invited talk was given on this subject and collaboration with PPPL personnel was also initiated. Ongoing research on these topics will continue for the remainder fo the contract period and the strong collaborations are expected to continue, enhancing both the relevance of the work and its immediate impact on areas needing critical understanding

  15. Levitated Optomechanics for Fundamental Physics

    Science.gov (United States)

    Rashid, Muddassar; Bateman, James; Vovrosh, Jamie; Hempston, David; Ulbricht, Hendrik

    2015-05-01

    Optomechanics with levitated nano- and microparticles is believed to form a platform for testing fundamental principles of quantum physics, as well as find applications in sensing. We will report on a new scheme to trap nanoparticles, which is based on a parabolic mirror with a numerical aperture of 1. Combined with achromatic focussing, the setup is a cheap and readily straightforward solution to trapping nanoparticles for further study. Here, we report on the latest progress made in experimentation with levitated nanoparticles; these include the trapping of 100 nm nanodiamonds (with NV-centres) down to 1 mbar as well as the trapping of 50 nm Silica spheres down to 10?4 mbar without any form of feedback cooling. We will also report on the progress to implement feedback stabilisation of the centre of mass motion of the trapped particle using digital electronics. Finally, we argue that such a stabilised particle trap can be the particle source for a nanoparticle matterwave interferometer. We will present our Talbot interferometer scheme, which holds promise to test the quantum superposition principle in the new mass range of 106 amu. EPSRC, John Templeton Foundation.

  16. Nanostructured metals. Fundamentals to applications

    International Nuclear Information System (INIS)

    Grivel, J.-C.; Hansen, N.; Huang, X.; Juul Jensen, D.; Mishin, O.V.; Nielsen, S.F.; Pantleon, W.; Toftegaard, H.; Winther, G.; Yu, T.

    2009-01-01

    In the today's world, materials science and engineering must as other technical fields focus on sustainability. Raw materials and energy have to be conserved and metals with improved or new structural and functional properties must be invented, developed and brought to application. In this endeavour a very promising route is to reduce the structural scale of metallic materials, thereby bridging industrial metals of today with emerging nanometals of tomorrow, i.e. structural scales ranging from a few micrometres to the nanometre regime. While taking a focus on metals with structures in this scale regime the symposium spans from fundamental aspects towards applications, uniting materials scientists and technologists. A holistic approach characterizes the themes of the symposium encompassing synthesis, characterization, modelling and performance where in each area significant progress has been made in recent years. Synthesis now covers top-down processes, e.g. plastic deformation, and bottom-up processes, e.g. chemical and physical synthesis. In the area of structural and mechanical characterization advanced techniques are now widely applied and in-situ techniques for structural characterization under mechanical or thermal loading are under rapid development in both 2D and 3D. Progress in characterization techniques has led to a precise description of different boundaries (grain, dislocation, twin, phase), and of how they form and evolve, also including theoretical modelling and simulations of structures, properties and performance. (au)

  17. The water, fundamental ecological base?

    International Nuclear Information System (INIS)

    Bolivar, Luis Humberto

    1994-01-01

    To speak of ecology and the man's interaction with the environment takes, in fact implicit many elements that, actuating harmoniously generates a conducive entropy to a better to be, however it is necessary to hierarchy the importance of these elements, finding that the water, not alone to constitute sixty five percent of the total volume of the planet, or sixty percent of the human body, but to be the well called molecule of the life, it is constituted in the main element to consider in the study of the ecology. The water circulates continually through the endless hydrological cycle of condensation, precipitation, filtration, retention, evaporation, precipitation and so forth; however, due to the quick growth of the cities, its expansion of the green areas or its border lands, result of a demographic behavior and of inadequate social establishment; or of the advance industrial excessive, they produce irreparable alterations in the continuous processes of the water production, for this reason it is fundamental to know some inherent problems to the sources of water. The water, the most important in the renewable natural resources, essential for the life and for the achievement of good part of the man's goals in their productive function, it is direct or indirectly the natural resource more threatened by the human action

  18. Fundamentals of neurogastroenterology: basic science.

    Science.gov (United States)

    Grundy, David; Al-Chaer, Elie D; Aziz, Qasim; Collins, Stephen M; Ke, Meiyun; Taché, Yvette; Wood, Jackie D

    2006-04-01

    The focus of neurogastroenterology in Rome II was the enteric nervous system (ENS). To avoid duplication with Rome II, only advances in ENS neurobiology after Rome II are reviewed together with stronger emphasis on interactions of the brain, spinal cord, and the gut in terms of relevance for abdominal pain and disordered gastrointestinal function. A committee with expertise in selective aspects of neurogastroenterology was invited to evaluate the literature and provide a consensus overview of the Fundamentals of Neurogastroenterology textbook as they relate to functional gastrointestinal disorders (FGIDs). This review is an abbreviated version of a fuller account that appears in the forthcoming book, Rome III. This report reviews current basic science understanding of visceral sensation and its modulation by inflammation and stress and advances in the neurophysiology of the ENS. Many of the concepts are derived from animal studies in which the physiologic mechanisms underlying visceral sensitivity and neural control of motility, secretion, and blood flow are examined. Impact of inflammation and stress in experimental models relative to FGIDs is reviewed as is human brain imaging, which provides a means for translating basic science to understanding FGID symptoms. Investigative evidence and emerging concepts implicate dysfunction in the nervous system as a significant factor underlying patient symptoms in FGIDs. Continued focus on neurogastroenterologic factors that underlie the development of symptoms will lead to mechanistic understanding that is expected to directly benefit the large contingent of patients and care-givers who deal with FGIDs.

  19. A Bayesian framework for adaptive selection, calibration, and validation of coarse-grained models of atomistic systems

    Energy Technology Data Exchange (ETDEWEB)

    Farrell, Kathryn, E-mail: kfarrell@ices.utexas.edu; Oden, J. Tinsley, E-mail: oden@ices.utexas.edu; Faghihi, Danial, E-mail: danial@ices.utexas.edu

    2015-08-15

    A general adaptive modeling algorithm for selection and validation of coarse-grained models of atomistic systems is presented. A Bayesian framework is developed to address uncertainties in parameters, data, and model selection. Algorithms for computing output sensitivities to parameter variances, model evidence and posterior model plausibilities for given data, and for computing what are referred to as Occam Categories in reference to a rough measure of model simplicity, make up components of the overall approach. Computational results are provided for representative applications.

  20. A Bayesian framework for adaptive selection, calibration, and validation of coarse-grained models of atomistic systems

    Science.gov (United States)

    Farrell, Kathryn; Oden, J. Tinsley; Faghihi, Danial

    2015-08-01

    A general adaptive modeling algorithm for selection and validation of coarse-grained models of atomistic systems is presented. A Bayesian framework is developed to address uncertainties in parameters, data, and model selection. Algorithms for computing output sensitivities to parameter variances, model evidence and posterior model plausibilities for given data, and for computing what are referred to as Occam Categories in reference to a rough measure of model simplicity, make up components of the overall approach. Computational results are provided for representative applications.

  1. PF2fit: Polar Fast Fourier Matched Alignment of Atomistic Structures with 3D Electron Microscopy Maps.

    Directory of Open Access Journals (Sweden)

    Radhakrishna Bettadapura

    2015-10-01

    Full Text Available There continue to be increasing occurrences of both atomistic structure models in the PDB (possibly reconstructed from X-ray diffraction or NMR data, and 3D reconstructed cryo-electron microscopy (3D EM maps (albeit at coarser resolution of the same or homologous molecule or molecular assembly, deposited in the EMDB. To obtain the best possible structural model of the molecule at the best achievable resolution, and without any missing gaps, one typically aligns (match and fits the atomistic structure model with the 3D EM map. We discuss a new algorithm and generalized framework, named PF(2 fit (Polar Fast Fourier Fitting for the best possible structural alignment of atomistic structures with 3D EM. While PF(2 fit enables only a rigid, six dimensional (6D alignment method, it augments prior work on 6D X-ray structure and 3D EM alignment in multiple ways: Scoring. PF(2 fit includes a new scoring scheme that, in addition to rewarding overlaps between the volumes occupied by the atomistic structure and 3D EM map, rewards overlaps between the volumes complementary to them. We quantitatively demonstrate how this new complementary scoring scheme improves upon existing approaches. PF(2 fit also includes two scoring functions, the non-uniform exterior penalty and the skeleton-secondary structure score, and implements the scattering potential score as an alternative to traditional Gaussian blurring. Search. PF(2 fit utilizes a fast polar Fourier search scheme, whose main advantage is the ability to search over uniformly and adaptively sampled subsets of the space of rigid-body motions. PF(2 fit also implements a new reranking search and scoring methodology that considerably improves alignment metrics in results obtained from the initial search.

  2. Lattice Thermal Conductivity of Ultra High Temperature Ceramics ZrB2 and HfB2 from Atomistic Simulations

    Science.gov (United States)

    Lawson, John W.; Murray, Daw S.; Bauschlicher, Charles W., Jr.

    2011-01-01

    Atomistic Green-Kubo simulations are performed to evaluate the lattice thermal conductivity for single crystals of the ultra high temperature ceramics ZrB2 and HfB2 for a range of temperatures. Recently developed interatomic potentials are used for these simulations. Heat current correlation functions show rapid oscillations which can be identified with mixed metal-Boron optical phonon modes. Agreement with available experimental data is good.

  3. Atomistic modeling of nanowires, small-scale fatigue damage in cast magnesium, and materials for MEMS

    Energy Technology Data Exchange (ETDEWEB)

    Dunn, Martin L. [Univ. of Colorado, Boulder, CO (United States); Talmage, Mellisa J. [Univ. of Colorado, Boulder, CO (United States); McDowell, David L. [Georgia Inst. of Technology, Atlanta, GA (United States); West, Neil [Univ. of Colorado, Boulder, CO (United States); Gullett, Philip Michael [Mississippi State Univ., Mississippi State, MS (United States); Miller, David C. [Univ. of Colorado, Boulder, CO (United States); Spark, Kevin [Univ. of Colorado, Boulder, CO (United States); Diao, Jiankuai [Univ. of Colorado, Boulder, CO (United States); Horstemeyer, Mark F. [Mississippi State Univ., Mississippi State, MS (United States); Zimmerman, Jonathan A. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Gall, K. [Georgia Inst. of Technology, Atlanta, GA (United States)

    2006-10-01

    Lightweight and miniaturized weapon systems are driving the use of new materials in design such as microscale materials and ultra low-density metallic materials. Reliable design of future weapon components and systems demands a thorough understanding of the deformation modes in these materials that comprise the components and a robust methodology to predict their performance during service or storage. Traditional continuum models of material deformation and failure are not easily extended to these new materials unless microstructural characteristics are included in the formulation. For example, in LIGA Ni and Al-Si thin films, the physical size is on the order of microns, a scale approaching key microstructural features. For a new potential structural material, cast Mg offers a high stiffness-to-weight ratio, but the microstructural heterogeneity at various scales requires a structure-property continuum model. Processes occurring at the nanoscale and microscale develop certain structures that drive material behavior. The objective of the work presented in this report was to understand material characteristics in relation to mechanical properties at the nanoscale and microscale in these promising new material systems. Research was conducted primarily at the University of Colorado at Boulder to employ tightly coupled experimentation and simulation to study damage at various material size scales under monotonic and cyclic loading conditions. Experimental characterization of nano/micro damage will be accomplished by novel techniques such as in-situ environmental scanning electron microscopy (ESEM), 1 MeV transmission electron microscopy (TEM), and atomic force microscopy (AFM). New simulations to support experimental efforts will include modified embedded atom method (MEAM) atomistic simulations at the nanoscale and single crystal micromechanical finite element simulations. This report summarizes the major research and development accomplishments for the LDRD project

  4. Crystal plasticity model for BCC iron atomistically informed by kinetics of correlated kinkpair nucleation on screw dislocation

    Science.gov (United States)

    Narayanan, Sankar; McDowell, David L.; Zhu, Ting

    2014-04-01

    The mobility of dislocation in body-centered cubic (BCC) metals is controlled by the thermally activated nucleation of kinks along the dislocation core. By employing a recent interatomic potential and the Nudged Elastic Band method, we predict the atomistic saddle-point state of 1/2 screw dislocation motion in BCC iron that involves the nucleation of correlated kinkpairs and the resulting double superkinks. This unique process leads to a single-humped minimum energy path that governs the one-step activation of a screw dislocation to move into the adjacent {110} Peierls valley, which contrasts with the double-humped energy path and the two-step transition predicted by other interatomic potentials. Based on transition state theory, we use the atomistically computed, stress-dependent kinkpair activation parameters to inform a coarse-grained crystal plasticity flow rule. Our atomistically-informed crystal plasticity model quantitatively predicts the orientation dependent stress-strain behavior of BCC iron single crystals in a manner that is consistent with experimental results. The predicted temperature and strain-rate dependencies of the yield stress agree with experimental results in the 200-350 K temperature regime, and are rationalized by the small activation volumes associated with the kinkpair-mediated motion of screw dislocations.

  5. Atomistic-level non-equilibrium model for chemically reactive systems based on steepest-entropy-ascent quantum thermodynamics

    International Nuclear Information System (INIS)

    Li, Guanchen; Al-Abbasi, Omar; Von Spakovsky, Michael R

    2014-01-01

    This paper outlines an atomistic-level framework for modeling the non-equilibrium behavior of chemically reactive systems. The framework called steepest- entropy-ascent quantum thermodynamics (SEA-QT) is based on the paradigm of intrinsic quantum thermodynamic (IQT), which is a theory that unifies quantum mechanics and thermodynamics into a single discipline with wide applications to the study of non-equilibrium phenomena at the atomistic level. SEA-QT is a novel approach for describing the state of chemically reactive systems as well as the kinetic and dynamic features of the reaction process without any assumptions of near-equilibrium states or weak-interactions with a reservoir or bath. Entropy generation is the basis of the dissipation which takes place internal to the system and is, thus, the driving force of the chemical reaction(s). The SEA-QT non-equilibrium model is able to provide detailed information during the reaction process, providing a picture of the changes occurring in key thermodynamic properties (e.g., the instantaneous species concentrations, entropy and entropy generation, reaction coordinate, chemical affinities, reaction rate, etc). As an illustration, the SEA-QT framework is applied to an atomistic-level chemically reactive system governed by the reaction mechanism F + H 2 ↔ FH + H

  6. Proofs that Develop Insight

    Science.gov (United States)

    Weber, Keith

    2010-01-01

    Many mathematics educators have noted that mathematicians do not only read proofs to gain conviction but also to obtain insight. The goal of this article is to discuss what this insight is from mathematicians' perspective. Based on interviews with nine research-active mathematicians, two sources of insight are discussed. The first is reading a…

  7. Hierarchical Statistical 3D ' Atomistic' Simulation of Decanano MOSFETs: Drift-Diffusion, Hydrodynamic and Quantum Mechanical Approaches

    Science.gov (United States)

    Asenov, Asen; Brown, A. R.; Slavcheva, G.; Davies, J. H.

    2000-01-01

    When MOSFETs are scaled to deep submicron dimensions the discreteness and randomness of the dopant charges in the channel region introduces significant fluctuations in the device characteristics. This effect, predicted 20 year ago, has been confirmed experimentally and in simulation studies. The impact of the fluctuations on the functionality, yield, and reliability of the corresponding systems shifts the paradigm of the numerical device simulation. It becomes insufficient to simulate only one device representing one macroscopical design in a continuous charge approximation. An ensemble of macroscopically identical but microscopically different devices has to be characterized by simulation of statistically significant samples. The aims of the numerical simulations shift from predicting the characteristics of a single device with continuous doping towards estimating the mean values and the standard deviations of basic design parameters such as threshold voltage, subthreshold slope, transconductance, drive current, etc. for the whole ensemble of 'atomistically' different devices in the system. It has to be pointed out that even the mean values obtained from 'atomistic' simulations are not identical to the values obtained from continuous doping simulations. In this paper we present a hierarchical approach to the 'atomistic' simulation of aggressively scaled decanano MOSFETs. A full scale 3D drift-diffusion'atomostic' simulation approach is first described and used for verification of the more economical, but also more restricted, options. To reduce the processor time and memory requirements at high drain voltage we have developed a self-consistent option based on a thin slab solution of the current continuity equation only in the channel region. This is coupled to the Poisson's equation solution in the whole simulation domain in the Gummel iteration cycles. The accuracy of this approach is investigated in comparison with the full self-consistent solution. At low drain

  8. Components for Atomistic-to-Continuum Multiscale Modeling of Flow in Micro- and Nanofluidic Systems

    Directory of Open Access Journals (Sweden)

    Helgi Adalsteinsson

    2008-01-01

    Full Text Available Micro- and nanofluidics pose a series of significant challenges for science-based modeling. Key among those are the wide separation of length- and timescales between interface phenomena and bulk flow and the spatially heterogeneous solution properties near solid-liquid interfaces. It is not uncommon for characteristic scales in these systems to span nine orders of magnitude from the atomic motions in particle dynamics up to evolution of mass transport at the macroscale level, making explicit particle models intractable for all but the simplest systems. Recently, atomistic-to-continuum (A2C multiscale simulations have gained a lot of interest as an approach to rigorously handle particle-level dynamics while also tracking evolution of large-scale macroscale behavior. While these methods are clearly not applicable to all classes of simulations, they are finding traction in systems in which tight-binding, and physically important, dynamics at system interfaces have complex effects on the slower-evolving large-scale evolution of the surrounding medium. These conditions allow decomposition of the simulation into discrete domains, either spatially or temporally. In this paper, we describe how features of domain decomposed simulation systems can be harnessed to yield flexible and efficient software for multiscale simulations of electric field-driven micro- and nanofluidics.

  9. Atomistic modeling of structure II gas hydrate mechanics: Compressibility and equations of state

    Directory of Open Access Journals (Sweden)

    Thomas M. Vlasic

    2016-08-01

    Full Text Available This work uses density functional theory (DFT to investigate the poorly characterized structure II gas hydrates, for various guests (empty, propane, butane, ethane-methane, propane-methane, at the atomistic scale to determine key structure and mechanical properties such as equilibrium lattice volume and bulk modulus. Several equations of state (EOS for solids (Murnaghan, Birch-Murnaghan, Vinet, Liu were fitted to energy-volume curves resulting from structure optimization simulations. These EOS, which can be used to characterize the compressional behaviour of gas hydrates, were evaluated in terms of their robustness. The three-parameter Vinet EOS was found to perform just as well if not better than the four-parameter Liu EOS, over the pressure range in this study. As expected, the Murnaghan EOS proved to be the least robust. Furthermore, the equilibrium lattice volumes were found to increase with guest size, with double-guest hydrates showing a larger increase than single-guest hydrates, which has significant implications for the widely used van der Waals and Platteeuw thermodynamic model for gas hydrates. Also, hydrogen bonds prove to be the most likely factor contributing to the resistance of gas hydrates to compression; bulk modulus was found to increase linearly with hydrogen bond density, resulting in a relationship that could be used predictively to determine the bulk modulus of various structure II gas hydrates. Taken together, these results fill a long existing gap in the material chemical physics of these important clathrates.

  10. Nucleation of ripplocations through atomistic modeling of surface nanoindentation in graphite

    Science.gov (United States)

    Freiberg, D.; Barsoum, M. W.; Tucker, G. J.

    2018-05-01

    In this work, we study the nucleation and subsequent evolution behavior of ripplocations - a newly proposed strain accommodating defect in layered materials where one, or more, layers buckle orthogonally to the layers - using atomistic modeling of graphite. To that effect, we model the response to cylindrical indenters with radii R of 50, 100, and 250 nm, loaded edge-on into graphite layers and the strain gradient effects beneath the indenter are quantified. We show that the response is initially elastic followed by ripplocation nucleation, and growth of multiple fully reversible ripplocation boundaries below the indenter. In the elastic region, the stress is found to be a function of indentation volume; beyond the elastic regime, the interlayer strain gradient emerges as paramount in the onset of ripplocation nucleation and subsequent in-plane stress relaxation. Furthermore, ripplocation boundaries that nucleate from the alignment of ripplocations on adjacent layers are exceedingly nonlocal and propagate, wavelike, away from the indented surface. This work not only provides a critical understanding of the mechanistic underpinnings of the deformation of layered solids and formation of kink boundaries, but also provides a more complete description of the nucleation mechanics of ripplocations and their strain field dependence.

  11. Atomistic modeling of structure II gas hydrate mechanics: Compressibility and equations of state

    Energy Technology Data Exchange (ETDEWEB)

    Vlasic, Thomas M.; Servio, Phillip; Rey, Alejandro D., E-mail: alejandro.rey@mcgill.ca [Department of Chemical Engineering, McGill University, Montreal H3A 0C5 (Canada)

    2016-08-15

    This work uses density functional theory (DFT) to investigate the poorly characterized structure II gas hydrates, for various guests (empty, propane, butane, ethane-methane, propane-methane), at the atomistic scale to determine key structure and mechanical properties such as equilibrium lattice volume and bulk modulus. Several equations of state (EOS) for solids (Murnaghan, Birch-Murnaghan, Vinet, Liu) were fitted to energy-volume curves resulting from structure optimization simulations. These EOS, which can be used to characterize the compressional behaviour of gas hydrates, were evaluated in terms of their robustness. The three-parameter Vinet EOS was found to perform just as well if not better than the four-parameter Liu EOS, over the pressure range in this study. As expected, the Murnaghan EOS proved to be the least robust. Furthermore, the equilibrium lattice volumes were found to increase with guest size, with double-guest hydrates showing a larger increase than single-guest hydrates, which has significant implications for the widely used van der Waals and Platteeuw thermodynamic model for gas hydrates. Also, hydrogen bonds prove to be the most likely factor contributing to the resistance of gas hydrates to compression; bulk modulus was found to increase linearly with hydrogen bond density, resulting in a relationship that could be used predictively to determine the bulk modulus of various structure II gas hydrates. Taken together, these results fill a long existing gap in the material chemical physics of these important clathrates.

  12. The Gibbs free energy of homogeneous nucleation: From atomistic nuclei to the planar limit.

    Science.gov (United States)

    Cheng, Bingqing; Tribello, Gareth A; Ceriotti, Michele

    2017-09-14

    In this paper we discuss how the information contained in atomistic simulations of homogeneous nucleation should be used when fitting the parameters in macroscopic nucleation models. We show how the number of solid and liquid atoms in such simulations can be determined unambiguously by using a Gibbs dividing surface and how the free energy as a function of the number of solid atoms in the nucleus can thus be extracted. We then show that the parameters (the chemical potential, the interfacial free energy, and a Tolman correction) of a model based on classical nucleation theory can be fitted using the information contained in these free-energy profiles but that the parameters in such models are highly correlated. This correlation is unfortunate as it ensures that small errors in the computed free energy surface can give rise to large errors in the extrapolated properties of the fitted model. To resolve this problem we thus propose a method for fitting macroscopic nucleation models that uses simulations of planar interfaces and simulations of three-dimensional nuclei in tandem. We show that when the chemical potentials and the interface energy are pinned to their planar-interface values, more precise estimates for the Tolman length are obtained. Extrapolating the free energy profile obtained from small simulation boxes to larger nuclei is thus more reliable.

  13. Atomistic modeling of structure II gas hydrate mechanics: Compressibility and equations of state

    Science.gov (United States)

    Vlasic, Thomas M.; Servio, Phillip; Rey, Alejandro D.

    2016-08-01

    This work uses density functional theory (DFT) to investigate the poorly characterized structure II gas hydrates, for various guests (empty, propane, butane, ethane-methane, propane-methane), at the atomistic scale to determine key structure and mechanical properties such as equilibrium lattice volume and bulk modulus. Several equations of state (EOS) for solids (Murnaghan, Birch-Murnaghan, Vinet, Liu) were fitted to energy-volume curves resulting from structure optimization simulations. These EOS, which can be used to characterize the compressional behaviour of gas hydrates, were evaluated in terms of their robustness. The three-parameter Vinet EOS was found to perform just as well if not better than the four-parameter Liu EOS, over the pressure range in this study. As expected, the Murnaghan EOS proved to be the least robust. Furthermore, the equilibrium lattice volumes were found to increase with guest size, with double-guest hydrates showing a larger increase than single-guest hydrates, which has significant implications for the widely used van der Waals and Platteeuw thermodynamic model for gas hydrates. Also, hydrogen bonds prove to be the most likely factor contributing to the resistance of gas hydrates to compression; bulk modulus was found to increase linearly with hydrogen bond density, resulting in a relationship that could be used predictively to determine the bulk modulus of various structure II gas hydrates. Taken together, these results fill a long existing gap in the material chemical physics of these important clathrates.

  14. Atomistic study of the hardening of ferritic iron by Ni-Cr decorated dislocation loops

    Science.gov (United States)

    Bonny, G.; Bakaev, A.; Terentyev, D.; Zhurkin, E.; Posselt, M.

    2018-01-01

    The exact nature of the radiation defects causing hardening in reactor structural steels consists of several components that are not yet clearly determined. While generally, the hardening is attributed to dislocation loops, voids and secondary phases (radiation-induced precipitates), recent advanced experimental and computational studies point to the importance of solute-rich clusters (SRCs). Depending on the exact composition of the steel, SRCs may contain Mn, Ni and Cu (e.g. in reactor pressure vessel steels) or Ni, Cr, Si, Mn (e.g. in high-chromium steels for generation IV and fusion applications). One of the hypotheses currently implied to explain their formation is the process of radiation-induced diffusion and segregation of these elements to small dislocation loops (heterogeneous nucleation), so that the distinction between SRCs and loops becomes somewhat blurred. In this work, we perform an atomistic study to investigate the enrichment of loops by Ni and Cr solutes and their interaction with an edge dislocation. The dislocation loops decorated with Ni and Cr solutes are obtained by Monte Carlo simulations, while the effect of solute segregation on the loop's strength and interaction mechanism is then addressed by large scale molecular dynamics simulations. The synergy of the Cr-Ni interaction and their competition to occupy positions in the dislocation loop core are specifically clarified.

  15. Atomistic modeling of zirconium hydride precipitation: methodology for deriving a tight-binding potential

    International Nuclear Information System (INIS)

    Dufresne, Alice

    2014-01-01

    The zirconium-hydrogen system is of nuclear safety interest, as the hydride precipitation leads to the cladding embrittlement, which is made of zirconium-based alloys. The cladding is the first safety barrier confining the radioactive products: its integrity shall be kept during the entire fuel-assemblies life, in reactor, including accidental situation, and post-operation (transport and storage). Many uncertainties remain regarding the hydrides precipitation kinetics and the local stress impact on their precipitation. The atomic scale modeling of this system would bring clarifications on the relevant mechanisms. The usual atomistic modeling methods are based on thermo-statistic approaches, whose precision and reliability depend on the interatomic potential used. However, there was no potential allowing a rigorous study of the Zr-H system. The present work has indeed addressed this issue: a new tight-binding potential for zirconium hydrides modeling is now available. Moreover, this thesis provides a detailed manual for deriving such potentials accounting for spd hybridization, and fitted here on DFT results. This guidebook has be written in light of modeling a pure transition metal followed by a metal-covalent coupling (metallic carbides, nitrides and silicides). (author)

  16. Atomistic description of large nanostructures based on III-nitride semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Molina-Sanchez, Alejandro; Garcia-Cristobal, Alberto; Cantarero, Andres [Instituto de Ciencia de Materiales de la Universidad de Valencia (Spain); Terentjevs, Aleksandrs; Cicero, Giancarlo [Physics and Materials Science and Chemical Engineering Departments, Politecnico di Torino (Italy)

    2010-07-01

    Semiconductor nanocolumns exhibiting a growth without dislocations and high crystalline quality are of great interest in nanotechnology applications. Specifically, InN-based nanocolumns are good candidates to develop multi-junction solar cells due to their small gap, 0.67 eV, and the possibility of alloying with other nitrides (as GaN and AlN) to cover the entire solar spectrum. A proper description of optical properties of the nanostructures described above can start with an atomistic treatment of the electronic structure in order to keep the essential geometry and symmetry of the objects. Unfortunately, the best description realized with ab initio electronic structure software is strongly limited by the nanocolumn diameter to a few nanometers. By using a combination of ab initio and empirical tight-binding methods, we can connect the quality of the first principles calculations (performed with the Espresso code), with the versatility of an empirical approach. Once we have an ab initio quality parameter set for the empirical tight-binding code, we can study larger nanostructures with this approach, reducing the computation time in orders of magnitude.

  17. Atomistic Kinetic Monte Carlo studies of microchemical evolutions driven by diffusion processes under irradiation

    Science.gov (United States)

    Soisson, F.; Becquart, C. S.; Castin, N.; Domain, C.; Malerba, L.; Vincent, E.

    2010-11-01

    Atomistic Kinetic Monte Carlo (AKMC) simulations are a powerful tool to study the microstructural and microchemical evolution of alloys controlled by diffusion processes, under irradiation and during thermal ageing. In the framework of the FP6 Perfect program, two main approaches have been applied to binary and multicomponent iron based alloys. The first one is based on a diffusion model which takes into account vacancy and self-interstitial jumps, using simple rigid lattice approximation and broken-bond models to compute the point-defect jump frequencies. The corresponding parameters are fitted on ab initio calculations of a few typical configurations and migration barriers. The second method uses empirical potentials to compute a much larger number of migration barriers, including atomic relaxations, and Artificial Intelligence regression methods to predict the other ones. It is somewhat less rapid than the first one, but significantly more than simulations using "on-the-fly" calculations of all the barriers. We review here the recent advances and perspectives concerning these techniques.

  18. Atomistic Kinetic Monte Carlo studies of microchemical evolutions driven by diffusion processes under irradiation

    International Nuclear Information System (INIS)

    Soisson, F.; Becquart, C.S.; Castin, N.; Domain, C.; Malerba, L.; Vincent, E.

    2010-01-01

    Atomistic Kinetic Monte Carlo (AKMC) simulations are a powerful tool to study the microstructural and microchemical evolution of alloys controlled by diffusion processes, under irradiation and during thermal ageing. In the framework of the FP6 Perfect program, two main approaches have been applied to binary and multicomponent iron based alloys. The first one is based on a diffusion model which takes into account vacancy and self-interstitial jumps, using simple rigid lattice approximation and broken-bond models to compute the point-defect jump frequencies. The corresponding parameters are fitted on ab initio calculations of a few typical configurations and migration barriers. The second method uses empirical potentials to compute a much larger number of migration barriers, including atomic relaxations, and Artificial Intelligence regression methods to predict the other ones. It is somewhat less rapid than the first one, but significantly more than simulations using 'on-the-fly' calculations of all the barriers. We review here the recent advances and perspectives concerning these techniques.

  19. Calculation of phonon dispersion in carbon nanotubes using a continuum-atomistic finite element approach

    Directory of Open Access Journals (Sweden)

    Michael J. Leamy

    2011-12-01

    Full Text Available Dispersion calculations are presented for cylindrical carbon nanotubes using a manifold-based continuum-atomistic finite element formulation combined with Bloch analysis. The formulated finite elements allow any (n,m chiral nanotube, or mixed tubes formed by periodically-repeating heterojunctions, to be examined quickly and accurately using only three input parameters (radius, chiral angle, and unit cell length and a trivial structured mesh, thus avoiding the tedious geometry generation and energy minimization tasks associated with ab initio and lattice dynamics-based techniques. A critical assessment of the technique is pursued to determine the validity range of the resulting dispersion calculations, and to identify any dispersion anomalies. Two small anomalies in the dispersion curves are documented, which can be easily identified and therefore rectified. They include difficulty in achieving a zero energy point for the acoustic twisting phonon, and a branch veering in nanotubes with nonzero chiral angle. The twisting mode quickly restores its correct group velocity as wavenumber increases, while the branch veering is associated with a rapid exchange of eigenvectors at the veering point, which also lessens its impact. By taking into account the two noted anomalies, accurate predictions of acoustic and low-frequency optical branches can be achieved out to the midpoint of the first Brillouin zone.

  20. Anharmonic phonon-phonon scattering modeling of three-dimensional atomistic transport: An efficient quantum treatment

    Science.gov (United States)

    Lee, Y.; Bescond, M.; Logoteta, D.; Cavassilas, N.; Lannoo, M.; Luisier, M.

    2018-05-01

    We propose an efficient method to quantum mechanically treat anharmonic interactions in the atomistic nonequilibrium Green's function simulation of phonon transport. We demonstrate that the so-called lowest-order approximation, implemented through a rescaling technique and analytically continued by means of the Padé approximants, can be used to accurately model third-order anharmonic effects. Although the paper focuses on a specific self-energy, the method is applicable to a very wide class of physical interactions. We apply this approach to the simulation of anharmonic phonon transport in realistic Si and Ge nanowires with uniform or discontinuous cross sections. The effect of increasing the temperature above 300 K is also investigated. In all the considered cases, we are able to obtain a good agreement with the routinely adopted self-consistent Born approximation, at a remarkably lower computational cost. In the more complicated case of high temperatures (≫300 K), we find that the first-order Richardson extrapolation applied to the sequence of the Padé approximants N -1 /N results in a significant acceleration of the convergence.

  1. An adhesive contact mechanics formulation based on atomistically induced surface traction

    Energy Technology Data Exchange (ETDEWEB)

    Fan, Houfu [Department of Civil and Environmental Engineering, University of California, Berkeley, CA 94720 (United States); Ren, Bo [Livermore Software Technology Corporation, 7374 Las Positas Road, Livermore, CA 94551 (United States); Li, Shaofan, E-mail: shaofan@berkeley.edu [Department of Civil and Environmental Engineering, University of California, Berkeley, CA 94720 (United States)

    2015-12-01

    In this work, we have developed a novel multiscale computational contact formulation based on the generalized Derjuguin approximation for continua that are characterized by atomistically enriched constitutive relations in order to study macroscopic interaction between arbitrarily shaped deformable continua. The proposed adhesive contact formulation makes use of the microscopic interaction forces between individual particles in the interacting bodies. In particular, the double-layer volume integral describing the contact interaction (energy, force vector, matrix) is converted into a double-layer surface integral through a mathematically consistent approach that employs the divergence theorem and a special partitioning technique. The proposed contact model is formulated in the nonlinear continuum mechanics framework and implemented using the standard finite element method. With no large penalty constant, the stiffness matrix of the system will in general be well-conditioned, which is of great significance for quasi-static analysis. Three numerical examples are presented to illustrate the capability of the proposed method. Results indicate that with the same mesh configuration, the finite element computation based on the surface integral approach is faster and more accurate than the volume integral based approach. In addition, the proposed approach is energy preserving even in a very long dynamic simulation.

  2. Integrating atomistic molecular dynamics simulations, experiments and network analysis to study protein dynamics: strength in unity

    Directory of Open Access Journals (Sweden)

    Elena ePapaleo

    2015-05-01

    Full Text Available In the last years, we have been observing remarkable improvements in the field of protein dynamics. Indeed, we can now study protein dynamics in atomistic details over several timescales with a rich portfolio of experimental and computational techniques. On one side, this provides us with the possibility to validate simulation methods and physical models against a broad range of experimental observables. On the other side, it also allows a complementary and comprehensive view on protein structure and dynamics. What is needed now is a better understanding of the link between the dynamic properties that we observe and the functional properties of these important cellular machines. To make progresses in this direction, we need to improve the physical models used to describe proteins and solvent in molecular dynamics, as well as to strengthen the integration of experiments and simulations to overcome their own limitations. Moreover, now that we have the means to study protein dynamics in great details, we need new tools to understand the information embedded in the protein ensembles and in their dynamic signature. With this aim in mind, we should enrich the current tools for analysis of biomolecular simulations with attention to the effects that can be propagated over long distances and are often associated to important biological functions. In this context, approaches inspired by network analysis can make an important contribution to the analysis of molecular dynamics simulations.

  3. Molecular Simulations of Cyclic Loading Behavior of Carbon Nanotubes Using the Atomistic Finite Element Method

    Directory of Open Access Journals (Sweden)

    Jianfeng Wang

    2009-01-01

    Full Text Available The potential applications of carbon nanotubes (CNT in many engineered bionanomaterials and electromechanical devices have imposed an urgent need on the understanding of the fatigue behavior and mechanism of CNT under cyclic loading conditions. To date, however, very little work has been done in this field. This paper presents the results of a theoretical study on the behavior of CNT subject to cyclic tensile and compressive loads using quasi-static molecular simulations. The Atomistic Finite Element Method (AFEM has been applied in the study. It is shown that CNT exhibited extreme cyclic loading resistance with yielding strain and strength becoming constant within limited number of loading cycles. Viscoelastic behavior including nonlinear elasticity, hysteresis, preconditioning (stress softening, and large strain have been observed. Chiral symmetry was found to have appreciable effects on the cyclic loading behavior of CNT. Mechanisms of the observed behavior have been revealed by close examination of the intrinsic geometric and mechanical features of tube structure. It was shown that the accumulated residual defect-free morphological deformation was the primary mechanism responsible for the cyclic failure of CNT, while the bond rotating and stretching experienced during loading/unloading played a dominant role on the strength, strain and modulus behavior of CNT.

  4. Atomistic simulation of MgO nanowires subject to electromagnetic wave

    International Nuclear Information System (INIS)

    Wang, Xianqiao; Lee, James D

    2010-01-01

    This work is concerned with the application of atomistic field theory (AFT) in modeling and simulation of polarizable materials under an electromagnetic (EM) field. AFT enables us to express an atomic scale local property of a multi-element crystalline (which has more than one kind of atom in the unit cell) system in terms of the distortions of lattice cells and the rearrangement of atoms within the lattice cell, thereby making AFT suitable to fully reproduce both acoustic and optical branches in phonon dispersion relations. Due to the applied EM field, the inhomogeneous motions of discrete atoms in the polarizable crystal give rise to the rearrangement of microstructure and polarization. The AFT and its corresponding finite element implementation are briefly introduced. Single-crystal MgO nanowires under an EM field is modeled and simulated. The numerical results have demonstrated that AFT can serve as a tool to analyze the electromagnetic phenomena of multi-element crystal materials at micro/nano-level within a field framework

  5. In situ observations of the atomistic mechanisms of Ni catalyzed low temperature graphene growth.

    Science.gov (United States)

    Patera, Laerte L; Africh, Cristina; Weatherup, Robert S; Blume, Raoul; Bhardwaj, Sunil; Castellarin-Cudia, Carla; Knop-Gericke, Axel; Schloegl, Robert; Comelli, Giovanni; Hofmann, Stephan; Cepek, Cinzia

    2013-09-24

    The key atomistic mechanisms of graphene formation on Ni for technologically relevant hydrocarbon exposures below 600 °C are directly revealed via complementary in situ scanning tunneling microscopy and X-ray photoelectron spectroscopy. For clean Ni(111) below 500 °C, two different surface carbide (Ni2C) conversion mechanisms are dominant which both yield epitaxial graphene, whereas above 500 °C, graphene predominantly grows directly on Ni(111) via replacement mechanisms leading to embedded epitaxial and/or rotated graphene domains. Upon cooling, additional carbon structures form exclusively underneath rotated graphene domains. The dominant graphene growth mechanism also critically depends on the near-surface carbon concentration and hence is intimately linked to the full history of the catalyst and all possible sources of contamination. The detailed XPS fingerprinting of these processes allows a direct link to high pressure XPS measurements of a wide range of growth conditions, including polycrystalline Ni catalysts and recipes commonly used in industrial reactors for graphene and carbon nanotube CVD. This enables an unambiguous and consistent interpretation of prior literature and an assessment of how the quality/structure of as-grown carbon nanostructures relates to the growth modes.

  6. Atomistic aspects of ductile responses of cubic silicon carbide during nanometric cutting.

    Science.gov (United States)

    Goel, Saurav; Luo, Xichun; Reuben, Robert L; Rashid, Waleed Bin

    2011-11-11

    Cubic silicon carbide (SiC) is an extremely hard and brittle material having unique blend of material properties which makes it suitable candidate for microelectromechanical systems and nanoelectromechanical systems applications. Although, SiC can be machined in ductile regime at nanoscale through single-point diamond turning process, the root cause of the ductile response of SiC has not been understood yet which impedes significant exploitation of this ceramic material. In this paper, molecular dynamics simulation has been carried out to investigate the atomistic aspects of ductile response of SiC during nanometric cutting process. Simulation results show that cubic SiC undergoes sp3-sp2 order-disorder transition resulting in the formation of SiC-graphene-like substance with a growth rate dependent on the cutting conditions. The disorder transition of SiC causes the ductile response during its nanometric cutting operations. It was further found out that the continuous abrasive action between the diamond tool and SiC causes simultaneous sp3-sp2 order-disorder transition of diamond tool which results in graphitization of diamond and consequent tool wear.

  7. Atomistic simulation of CO 2 solubility in poly(ethylene oxide) oligomers

    KAUST Repository

    Hong, Bingbing

    2013-10-02

    We have performed atomistic molecular dynamics simulations coupled with thermodynamic integration to obtain the excess chemical potential and pressure-composition phase diagrams for CO2 in poly(ethylene oxide) oligomers. Poly(ethylene oxide) dimethyl ether, CH3O(CH 2CH2O)nCH3 (PEO for short) is a widely applied physical solvent that forms the major organic constituent of a class of novel nanoparticle-based absorbents. Good predictions were obtained for pressure-composition-density relations for CO2 + PEO oligomers (2 ≤ n ≤ 12), using the Potoff force field for PEO [J. Chem. Phys. 136, 044514 (2012)] together with the TraPPE model for CO2 [AIChE J. 47, 1676 (2001)]. Water effects on Henrys constant of CO2 in PEO have also been investigated. Addition of modest amounts of water in PEO produces a relatively small increase in Henrys constant. Dependence of the calculated Henrys constant on the weight percentage of water falls on a temperature-dependent master curve, irrespective of PEO chain length. © 2013 Taylor & Francis.

  8. Artificial intelligence applied to atomistic kinetic Monte Carlo simulations in Fe-Cu alloys

    Energy Technology Data Exchange (ETDEWEB)

    Djurabekova, F.G. [Reactor Materials Research Unit, SCK-CEN, Boeretang 200, B-2400 Mol (Belgium); Domingos, R. [Reactor Materials Research Unit, SCK-CEN, Boeretang 200, B-2400 Mol (Belgium); Cerchiara, G. [Department of Nuclear and Production Engineering, University of Pisa (Italy); Castin, N. [Catholic University of Louvain-la-Neuve (Belgium); Vincent, E. [LMPGM UMR-8517, University of Lille I, Villeneuve d' Ascq (France); Malerba, L. [Reactor Materials Research Unit, SCK-CEN, Boeretang 200, B-2400 Mol (Belgium)]. E-mail: lmalerba@sckcen.be

    2007-02-15

    Vacancy migration energies as functions of the local atomic configuration (LAC) in Fe-Cu alloys have been systematically tabulated using an appropriate interatomic potential for the alloy of interest. Subsets of these tabulations have been used to train an artificial neural network (ANN) to predict all vacancy migration energies depending on the LAC. The error in the prediction of the ANN has been evaluated by a fuzzy logic system (FLS), allowing a feedback to be introduced for further training, to improve the ANN prediction. This artificial intelligence (AI) system is used to develop a novel approach to atomistic kinetic Monte Carlo (AKMC) simulations, aimed at providing a better description of the kinetic path followed by the system through diffusion of solute atoms in the alloy via vacancy mechanism. Fe-Cu has been chosen because of the importance of Cu precipitation in Fe in connection with the embrittlement of reactor pressure vessels of existing nuclear power plants. In this paper the method is described in some detail and the first results of its application are presented and briefly discussed.

  9. Atomistic modeling trap-assisted tunneling in hole tunnel field effect transistors

    Science.gov (United States)

    Long, Pengyu; Huang, Jun Z.; Povolotskyi, Michael; Sarangapani, Prasad; Valencia-Zapata, Gustavo A.; Kubis, Tillmann; Rodwell, Mark J. W.; Klimeck, Gerhard

    2018-05-01

    Tunnel Field Effect Transistors (FETs) have the potential to achieve steep Subthreshold Swing (S.S.) below 60 mV/dec, but their S.S. could be limited by trap-assisted tunneling (TAT) due to interface traps. In this paper, the effect of trap energy and location on OFF-current (IOFF) of tunnel FETs is evaluated systematically using an atomistic trap level representation in a full quantum transport simulation. Trap energy levels close to band edges cause the highest leakage. Wave function penetration into the surrounding oxide increases the TAT current. To estimate the effects of multiple traps, we assume that the traps themselves do not interact with each other and as a whole do not modify the electrostatic potential dramatically. Within that model limitation, this numerical metrology study points to the critical importance of TAT in the IOFF in tunnel FETs. The model shows that for Dit higher than 1012/(cm2 eV) IO F F is critically increased with a degraded IO N/IO F F ratio of the tunnel FET. In order to have an IO N/IO F F ratio higher than 104, the acceptable Dit near Ev should be controlled to no larger than 1012/(cm2 eV) .

  10. Artificial intelligence applied to atomistic kinetic Monte Carlo simulations in Fe-Cu alloys

    International Nuclear Information System (INIS)

    Djurabekova, F.G.; Domingos, R.; Cerchiara, G.; Castin, N.; Vincent, E.; Malerba, L.

    2007-01-01

    Vacancy migration energies as functions of the local atomic configuration (LAC) in Fe-Cu alloys have been systematically tabulated using an appropriate interatomic potential for the alloy of interest. Subsets of these tabulations have been used to train an artificial neural network (ANN) to predict all vacancy migration energies depending on the LAC. The error in the prediction of the ANN has been evaluated by a fuzzy logic system (FLS), allowing a feedback to be introduced for further training, to improve the ANN prediction. This artificial intelligence (AI) system is used to develop a novel approach to atomistic kinetic Monte Carlo (AKMC) simulations, aimed at providing a better description of the kinetic path followed by the system through diffusion of solute atoms in the alloy via vacancy mechanism. Fe-Cu has been chosen because of the importance of Cu precipitation in Fe in connection with the embrittlement of reactor pressure vessels of existing nuclear power plants. In this paper the method is described in some detail and the first results of its application are presented and briefly discussed

  11. Atomistic simulations of highly conductive molecular transport junctions under realistic conditions

    KAUST Repository

    French, William R.; Iacovella, Christopher R.; Rungger, Ivan; Souza, Amaury Melo; Sanvito, Stefano; Cummings, Peter T.

    2013-01-01

    We report state-of-the-art atomistic simulations combined with high-fidelity conductance calculations to probe structure-conductance relationships in Au-benzenedithiolate (BDT)-Au junctions under elongation. Our results demonstrate that large increases in conductance are associated with the formation of monatomic chains (MACs) of Au atoms directly connected to BDT. An analysis of the electronic structure of the simulated junctions reveals that enhancement in the s-like states in Au MACs causes the increases in conductance. Other structures also result in increased conductance but are too short-lived to be detected in experiment, while MACs remain stable for long simulation times. Examinations of thermally evolved junctions with and without MACs show negligible overlap between conductance histograms, indicating that the increase in conductance is related to this unique structural change and not thermal fluctuation. These results, which provide an excellent explanation for a recently observed anomalous experimental result [Bruot et al., Nat. Nanotechnol., 2012, 7, 35-40], should aid in the development of mechanically responsive molecular electronic devices. © 2013 The Royal Society of Chemistry.

  12. Astronomia Motivadora no Ensino Fundamental

    Science.gov (United States)

    Melo, J.; Voelzke, M. R.

    2008-09-01

    O objetivo principal deste trabalho é procurar desenvolver o interesse dos alunos pelas ciências através da Astronomia. Uma pesquisa com perguntas sobre Astronomia foi realizada junto a 161 alunos do Ensino Fundamental, com o intuito de descobrir conhecimentos prévios dos alunos sobre o assunto. Constatou-se, por exemplo, que 29,3% da 6ª série responderam corretamente o que é eclipse, 30,0% da 8ª série acertaram o que a Astronomia estuda, enquanto 42,3% dos alunos da 5ª série souberam definir o Sol. Pretende-se ampliar as turmas participantes e trabalhar, principalmente de forma prática com: dimensões e escalas no Sistema Solar, construção de luneta, questões como dia e noite, estações do ano e eclipses. Busca-se abordar, também, outros conteúdos de Física tais como a óptica na construção da luneta, e a mecânica no trabalho com escalas e medidas, e ao utilizar uma luminária para representar o Sol na questão do eclipse, e de outras disciplinas como a Matemática na transformação de unidades, regras de três; Artes na modelagem ou desenho dos planetas; a própria História com relação à busca pela origem do universo, e a Informática que possibilita a busca mais rápida por informações, além de permitir simulações e visualizações de imagens importantes. Acredita-se que a Astronomia é importante no processo ensino aprendizagem, pois permite a discussão de temas curiosos como, por exemplo, a origem do universo, viagens espaciais a existência ou não de vida em outros planetas, além de temas atuais como as novas tecnologias.

  13. MDL, Collineations and the Fundamental Matrix

    OpenAIRE

    Maybank , Steve; Sturm , Peter

    1999-01-01

    International audience; Scene geometry can be inferred from point correspondences between two images. The inference process includes the selection of a model. Four models are considered: background (or null), collineation, affine fundamental matrix and fundamental matrix. It is shown how Minimum Description Length (MDL) can be used to compare the different models. The main result is that there is little reason for preferring the fundamental matrix model over the collineation model, even when ...

  14. Quantum Sensors at the Intersections of Fundamental Science, Quantum Information Science & Computing

    Energy Technology Data Exchange (ETDEWEB)

    Chattopadhyay, Swapan [USDOE Office of Science, Washington, DC (United States); Falcone, Roger [USDOE Office of Science, Washington, DC (United States); Walsworth, Ronald [USDOE Office of Science, Washington, DC (United States)

    2016-02-25

    Over the last twenty years, there has been a boom in quantum science - i.e., the development and exploitation of quantum systems to enable qualitatively and quantitatively new capabilities, with high-impact applications and fundamental insights that can range across all areas of science and technology.

  15. Arithmetic fundamental groups and moduli of curves

    International Nuclear Information System (INIS)

    Makoto Matsumoto

    2000-01-01

    This is a short note on the algebraic (or sometimes called arithmetic) fundamental groups of an algebraic variety, which connects classical fundamental groups with Galois groups of fields. A large part of this note describes the algebraic fundamental groups in a concrete manner. This note gives only a sketch of the fundamental groups of the algebraic stack of moduli of curves. Some application to a purely topological statement, i.e., an obstruction to the subjectivity of Johnson homomorphisms in the mapping class groups, which comes from Galois group of Q, is explained. (author)

  16. Proposed experiment to test fundamentally binary theories

    Science.gov (United States)

    Kleinmann, Matthias; Vértesi, Tamás; Cabello, Adán

    2017-09-01

    Fundamentally binary theories are nonsignaling theories in which measurements of many outcomes are constructed by selecting from binary measurements. They constitute a sensible alternative to quantum theory and have never been directly falsified by any experiment. Here we show that fundamentally binary theories are experimentally testable with current technology. For that, we identify a feasible Bell-type experiment on pairs of entangled qutrits. In addition, we prove that, for any n , quantum n -ary correlations are not fundamentally (n -1 ) -ary. For that, we introduce a family of inequalities that hold for fundamentally (n -1 ) -ary theories but are violated by quantum n -ary correlations.

  17. Constant physics and characteristics of fundamental constant

    International Nuclear Information System (INIS)

    Tarrach, R.

    1998-01-01

    We present some evidence which supports a surprising physical interpretation of the fundamental constants. First, we relate two of them through the renormalization group. This leaves as many fundamental constants as base units. Second, we introduce and a dimensional system of units without fundamental constants. Third, and most important, we find, while interpreting the units of the a dimensional system, that is all cases accessible to experimentation the fundamental constants indicate either discretization at small values or boundedness at large values of the corresponding physical quantity. (Author) 12 refs

  18. Investing in a Third: Colonization, Religious Fundamentalism, and Adolescence

    Directory of Open Access Journals (Sweden)

    Elaine P. Miller

    2014-12-01

    Full Text Available In her keynote address to the Kristeva Circle 2014, Julia Kristeva argued that European Humanism dating from the French Revolution paradoxically paved the way for “those who use God for political ends” by promoting a completely and solely secular path to the political. As an unintended result of this movement this path has led, in the late 20th and early 21st centuries, to the development of a new form of nihilism that masks itself as revolutionary but in fact is the opposite, in Kristeva’s view.  Kristeva analyzed the culture of religious fundamentalism as “adolescent” in the sense that the adolescent, in contrast to the child, is a believer rather than a questioner.  Although the psychoanalytic consideration of religious fundamentalism added a new dimension to attempts to explain the increase of this phenomenon in the late 20th and 21st centuries, Kristeva’s subsequent linkage of fundamentalism to the revolts in French suburbs in 2005 and beyond fell short of an insightful critique by neglecting the historical context of France’s colonial history.

  19. Investigating dislocation motion through a field of solutes with atomistic simulations and reaction rate theory

    International Nuclear Information System (INIS)

    Saroukhani, S.; Warner, D.H.

    2017-01-01

    The rate of thermally activated dislocation motion across a field of solutes is studied using traditional and modern atomistically informed rate theories. First, the accuracy of popular variants of the Harmonic Transition State Theory, as the most common approach, is examined by comparing predictions to direct MD simulations. It is shown that HTST predictions are grossly inaccurate due to the anharmonic effect of thermal softening. Next, the utility of the Transition Interface Sampling was examined as the method was recently shown to be effective for predicting the rate of dislocation-precipitate interactions. For dislocation-solute interactions studied here, TIS is found to be accurate only when the dislocation overcomes multiple obstacles at a time, i.e. jerky motion, and it is inaccurate in the unpinning regime where the energy barrier is of diffusive nature. It is then shown that the Partial Path TIS method - designed for diffusive barriers - provides accurate predictions in the unpinning regime. The two methods are then used to study the temperature and load dependence of the rate. It is shown that Meyer-Neldel (MN) rule prediction of the entropy barrier is not as accurate as it is in the case of dislocation-precipitate interactions. In response, an alternative model is proposed that provides an accurate prediction of the entropy barrier. This model can be combined with TST to offer an attractively simple rate prediction approach. Lastly, (PP)TIS is used to predict the Strain Rate Sensitivity (SRS) factor at experimental strain rates and the predictions are compared to experimental values.

  20. Atomistic modelling study of lanthanide incorporation in the crystal lattice of an apatite

    International Nuclear Information System (INIS)

    Louis-Achille, V.

    1999-01-01

    Studies of natural and synthetic apatites allow to propose such crystals as matrix for nuclear waste storage. The neodymium substituted britholite, Ca 9 Nd(PO 4 ) 5 (SiO 4 )F 2 . is a model for the trivalent actinide storage Neodymium can be substituted in two types of sites. The aim of this thesis is to compare the chemical nature of this two sites in fluoro-apatite Ca 9 (PO 4 ) 6 F 2 and then in britholite, using ab initio atomistic modeling. Two approaches are used: one considers the infinite crystals and the second considers clusters. The calculations of the electronic structure for both were performed using Kohn and Sham density functional theory in the local approximation. For solids, pseudopotentials were used, and wave functions are expanded in plane waves. For clusters, a frozen core approximation was used, and the wave functions are expanded in a linear combination of Slater type atomic orbitals. The pseudopotential is semi-relativistic for neodymium, and the Hamiltonian is scalar relativistic for the clusters. The validation of the solid approach is performed using two test cases: YPO 4 and ScPO 4 . Two numerical tools were developed to compute electronic deformation density map, and calculate partial density of stases. A full optimisation of the lattice parameters with a relaxation of the atomic coordinates leads to correct structural and thermodynamic properties for the fluoro-apatite, compared to experience. The electronic deformation density maps do not show any significant differences. between the two calcium sites. but Mulliken analysis on the solid and on the clusters point out the more ionic behavior of the calcium in site 2. A neodymium substituted britholite is then studied. Neodymium location only induces local modifications in; the crystalline structure and few changes in the formation enthalpy. The electronic study points out an increase of the covalent character the bonding involving neodymium compared with the one related to calcium